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 02:12:02 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.549 0.584 0.489- 56 1.09 57 1.10 55 1.10 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.604 0.576 0.434- 22 1.64 21 1.65 5 1.86 4 1.86 13 0.640 0.726 0.436- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 68 1.49 67 1.50 29 1.71 28 1.77 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.599 0.584 0.325- 54 0.98 12 1.65 22 0.622 0.501 0.458- 14 1.64 12 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.408- 10 1.74 9 1.75 11 1.75 26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.364- 51 1.02 50 1.03 10 1.73 28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77 29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.71 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.542 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.303- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.455 0.268- 10 1.49 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.496 0.568 0.326- 27 1.03 51 0.474 0.577 0.424- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.561- 5 1.10 56 0.530 0.543 0.457- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.364 0.280- 15 1.49 67 0.525 0.417 0.561- 16 1.50 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.01 70 0.625 0.357 0.655- 29 1.01 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218366260 0.526297820 0.331321390 0.270354740 0.396132230 0.282548340 0.140147980 0.455055590 0.232619280 0.642693290 0.640024800 0.481242450 0.548782620 0.583582610 0.488620630 0.591895000 0.776627290 0.481221870 0.272299650 0.489331040 0.289589700 0.171685300 0.534757890 0.250324960 0.363694980 0.538658400 0.365403170 0.451491360 0.472858490 0.363837540 0.377957310 0.421139940 0.490415960 0.604168130 0.576441970 0.434357880 0.639504300 0.726302990 0.436330550 0.632712230 0.422960960 0.429882250 0.567804660 0.321697270 0.359424980 0.562700370 0.367527380 0.554733230 0.284852160 0.522223280 0.191641930 0.312206440 0.509726500 0.360409990 0.196179890 0.560780550 0.156103780 0.136320860 0.595804770 0.277433280 0.599348750 0.584334520 0.324982050 0.622262650 0.500813960 0.457599650 0.635124380 0.715367310 0.325964350 0.687064640 0.767671840 0.452052930 0.397698430 0.475133080 0.407657120 0.348916030 0.459123020 0.575689410 0.469153630 0.555119770 0.363701140 0.587288890 0.370792740 0.447673460 0.598056430 0.386358390 0.640943430 0.602682270 0.258769290 0.321771260 0.206769270 0.497660910 0.389802470 0.226254120 0.577129500 0.355489620 0.259397730 0.542493730 0.160931000 0.265190340 0.373080030 0.348324590 0.302063350 0.377038670 0.255805110 0.243578350 0.379031390 0.237855580 0.113636570 0.461266750 0.182569820 0.124605150 0.437337910 0.294814340 0.162546740 0.415238560 0.209025210 0.177650120 0.583725720 0.112859400 0.107936460 0.583448600 0.303435450 0.380102100 0.558447110 0.275740350 0.362696260 0.597255650 0.426630290 0.476946830 0.422824790 0.418168280 0.454945080 0.455176650 0.267565890 0.346680870 0.372217820 0.449790870 0.417613010 0.387172800 0.529131680 0.317309820 0.475696810 0.564426710 0.364983040 0.489636470 0.619501760 0.496438080 0.567736850 0.325779550 0.473982950 0.576654000 0.424369490 0.637717930 0.640996340 0.554081200 0.676499280 0.621114950 0.468903390 0.612141300 0.626047910 0.302164320 0.547090750 0.573046080 0.560510900 0.530485220 0.542560440 0.457073600 0.531987770 0.631031130 0.473096760 0.591135240 0.827054780 0.451772840 0.593928330 0.782198220 0.554166410 0.559811300 0.752565590 0.466027010 0.643168390 0.752764970 0.288023490 0.687427160 0.802672140 0.496754110 0.644154890 0.418108890 0.333131460 0.671853130 0.402848290 0.484652070 0.526084490 0.289762770 0.392322120 0.559619130 0.364480690 0.280143200 0.525469540 0.417072240 0.561360920 0.545433630 0.298090770 0.566230910 0.604365060 0.434703700 0.656351130 0.624824060 0.357351710 0.654543950 0.627430650 0.270100050 0.277685670 0.612310730 0.221044890 0.363297280 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) 0.21836626 0.52629782 0.33132139 0.27035474 0.39613223 0.28254834 0.14014798 0.45505559 0.23261928 0.64269329 0.64002480 0.48124245 0.54878262 0.58358261 0.48862063 0.59189500 0.77662729 0.48122187 0.27229965 0.48933104 0.28958970 0.17168530 0.53475789 0.25032496 0.36369498 0.53865840 0.36540317 0.45149136 0.47285849 0.36383754 0.37795731 0.42113994 0.49041596 0.60416813 0.57644197 0.43435788 0.63950430 0.72630299 0.43633055 0.63271223 0.42296096 0.42988225 0.56780466 0.32169727 0.35942498 0.56270037 0.36752738 0.55473323 0.28485216 0.52222328 0.19164193 0.31220644 0.50972650 0.36040999 0.19617989 0.56078055 0.15610378 0.13632086 0.59580477 0.27743328 0.59934875 0.58433452 0.32498205 0.62226265 0.50081396 0.45759965 0.63512438 0.71536731 0.32596435 0.68706464 0.76767184 0.45205293 0.39769843 0.47513308 0.40765712 0.34891603 0.45912302 0.57568941 0.46915363 0.55511977 0.36370114 0.58728889 0.37079274 0.44767346 0.59805643 0.38635839 0.64094343 0.60268227 0.25876929 0.32177126 0.20676927 0.49766091 0.38980247 0.22625412 0.57712950 0.35548962 0.25939773 0.54249373 0.16093100 0.26519034 0.37308003 0.34832459 0.30206335 0.37703867 0.25580511 0.24357835 0.37903139 0.23785558 0.11363657 0.46126675 0.18256982 0.12460515 0.43733791 0.29481434 0.16254674 0.41523856 0.20902521 0.17765012 0.58372572 0.11285940 0.10793646 0.58344860 0.30343545 0.38010210 0.55844711 0.27574035 0.36269626 0.59725565 0.42663029 0.47694683 0.42282479 0.41816828 0.45494508 0.45517665 0.26756589 0.34668087 0.37221782 0.44979087 0.41761301 0.38717280 0.52913168 0.31730982 0.47569681 0.56442671 0.36498304 0.48963647 0.61950176 0.49643808 0.56773685 0.32577955 0.47398295 0.57665400 0.42436949 0.63771793 0.64099634 0.55408120 0.67649928 0.62111495 0.46890339 0.61214130 0.62604791 0.30216432 0.54709075 0.57304608 0.56051090 0.53048522 0.54256044 0.45707360 0.53198777 0.63103113 0.47309676 0.59113524 0.82705478 0.45177284 0.59392833 0.78219822 0.55416641 0.55981130 0.75256559 0.46602701 0.64316839 0.75276497 0.28802349 0.68742716 0.80267214 0.49675411 0.64415489 0.41810889 0.33313146 0.67185313 0.40284829 0.48465207 0.52608449 0.28976277 0.39232212 0.55961913 0.36448069 0.28014320 0.52546954 0.41707224 0.56136092 0.54543363 0.29809077 0.56623091 0.60436506 0.43470370 0.65635113 0.62482406 0.35735171 0.65454395 0.62743065 0.27010005 0.27768567 0.61231073 0.22104489 0.36329728 position of ions in cartesian coordinates (Angst): 6.55098780 10.52595640 4.96982085 8.11064220 7.92264460 4.23822510 4.20443940 9.10111180 3.48928920 19.28079870 12.80049600 7.21863675 16.46347860 11.67165220 7.32930945 17.75685000 15.53254580 7.21832805 8.16898950 9.78662080 4.34384550 5.15055900 10.69515780 3.75487440 10.91084940 10.77316800 5.48104755 13.54474080 9.45716980 5.45756310 11.33871930 8.42279880 7.35623940 18.12504390 11.52883940 6.51536820 19.18512900 14.52605980 6.54495825 18.98136690 8.45921920 6.44823375 17.03413980 6.43394540 5.39137470 16.88101110 7.35054760 8.32099845 8.54556480 10.44446560 2.87462895 9.36619320 10.19453000 5.40614985 5.88539670 11.21561100 2.34155670 4.08962580 11.91609540 4.16149920 17.98046250 11.68669040 4.87473075 18.66787950 10.01627920 6.86399475 19.05373140 14.30734620 4.88946525 20.61193920 15.35343680 6.78079395 11.93095290 9.50266160 6.11485680 10.46748090 9.18246040 8.63534115 14.07460890 11.10239540 5.45551710 17.61866670 7.41585480 6.71510190 17.94169290 7.72716780 9.61415145 18.08046810 5.17538580 4.82656890 6.20307810 9.95321820 5.84703705 6.78762360 11.54259000 5.33234430 7.78193190 10.84987460 2.41396500 7.95571020 7.46160060 5.22486885 9.06190050 7.54077340 3.83707665 7.30735050 7.58062780 3.56783370 3.40909710 9.22533500 2.73854730 3.73815450 8.74675820 4.42221510 4.87640220 8.30477120 3.13537815 5.32950360 11.67451440 1.69289100 3.23809380 11.66897200 4.55153175 11.40306300 11.16894220 4.13610525 10.88088780 11.94511300 6.39945435 14.30840490 8.45649580 6.27252420 13.64835240 9.10353300 4.01348835 10.40042610 7.44435640 6.74686305 12.52839030 7.74345600 7.93697520 9.51929460 9.51393620 8.46640065 10.94949120 9.79272940 9.29252640 14.89314240 11.35473700 4.88669325 14.21948850 11.53308000 6.36554235 19.13153790 12.81992680 8.31121800 20.29497840 12.42229900 7.03355085 18.36423900 12.52095820 4.53246480 16.41272250 11.46092160 8.40766350 15.91455660 10.85120880 6.85610400 15.95963310 12.62062260 7.09645140 17.73405720 16.54109560 6.77659260 17.81784990 15.64396440 8.31249615 16.79433900 15.05131180 6.99040515 19.29505170 15.05529940 4.32035235 20.62281480 16.05344280 7.45131165 19.32464670 8.36217780 4.99697190 20.15559390 8.05696580 7.26978105 15.78253470 5.79525540 5.88483180 16.78857390 7.28961380 4.20214800 15.76408620 8.34144480 8.42041380 16.36300890 5.96181540 8.49346365 18.13095180 8.69407400 9.84526695 18.74472180 7.14703420 9.81815925 18.82291950 5.40200100 4.16528505 18.36932190 4.42089780 5.44945920 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2398 Maximum index for augmentation-charges 1419 (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) : 0.1451896E+04 (-0.4424307E+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 = 15091.64747200 -Hartree energ DENC = -20605.82880556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.42710830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02306859 eigenvalues EBANDS = -1104.17619540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.89646293 eV energy without entropy = 1451.91953152 energy(sigma->0) = 1451.90415246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223502E+04 (-0.1147331E+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 = 15091.64747200 -Hartree energ DENC = -20605.82880556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.42710830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05274060 eigenvalues EBANDS = -2327.75420908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.39425844 eV energy without entropy = 228.34151784 energy(sigma->0) = 228.37667824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5932489E+03 (-0.5897592E+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 = 15091.64747200 -Hartree energ DENC = -20605.82880556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.42710830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02384902 eigenvalues EBANDS = -2920.97426468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.85468875 eV energy without entropy = -364.87853776 energy(sigma->0) = -364.86263842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6826897E+02 (-0.6802200E+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 = 15091.64747200 -Hartree energ DENC = -20605.82880556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.42710830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03807679 eigenvalues EBANDS = -2989.25746643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.12366273 eV energy without entropy = -433.16173952 energy(sigma->0) = -433.13635499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498175E+01 (-0.1495423E+01) number of electron 183.9999973 magnetization augmentation part 8.2845353 magnetization Broyden mixing: rms(total) = 0.42705E+01 rms(broyden)= 0.42681E+01 rms(prec ) = 0.44302E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -20605.82880556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.42710830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03853388 eigenvalues EBANDS = -2990.75609845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.62183765 eV energy without entropy = -434.66037153 energy(sigma->0) = -434.63468227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585354E+02 (-0.1486267E+02) number of electron 183.9999973 magnetization augmentation part 6.3848008 magnetization Broyden mixing: rms(total) = 0.20836E+01 rms(broyden)= 0.20829E+01 rms(prec ) = 0.21217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21034.27508035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.67296198 PAW double counting = 10147.69658818 -10002.21587412 entropy T*S EENTRO = 0.03314470 eigenvalues EBANDS = -2536.56921420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76829621 eV energy without entropy = -388.80144091 energy(sigma->0) = -388.77934444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456214E+01 (-0.1293468E+01) number of electron 183.9999973 magnetization augmentation part 6.0993423 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.2915 1.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21176.91816946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.82763422 PAW double counting = 15076.48875945 -14931.73327845 entropy T*S EENTRO = 0.01595733 eigenvalues EBANDS = -2397.88216255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.31208186 eV energy without entropy = -385.32803920 energy(sigma->0) = -385.31740097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1469056E+01 (-0.1808654E+00) number of electron 183.9999972 magnetization augmentation part 6.1913591 magnetization Broyden mixing: rms(total) = 0.42417E+00 rms(broyden)= 0.42412E+00 rms(prec ) = 0.44343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 2.2889 1.0774 1.0774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21251.63892696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.84084680 PAW double counting = 17340.34847215 -17195.81136924 entropy T*S EENTRO = 0.04202164 eigenvalues EBANDS = -2325.51324743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84302545 eV energy without entropy = -383.88504708 energy(sigma->0) = -383.85703266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5412106E+00 (-0.1028360E+00) number of electron 183.9999972 magnetization augmentation part 6.1668387 magnetization Broyden mixing: rms(total) = 0.99389E-01 rms(broyden)= 0.99274E-01 rms(prec ) = 0.11965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.3199 1.0349 1.0349 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21336.44706085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99412322 PAW double counting = 19030.49631888 -18886.26281035 entropy T*S EENTRO = 0.02657699 eigenvalues EBANDS = -2243.99814032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30181484 eV energy without entropy = -383.32839183 energy(sigma->0) = -383.31067383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5922751E-01 (-0.1142388E-01) number of electron 183.9999972 magnetization augmentation part 6.1561381 magnetization Broyden mixing: rms(total) = 0.84986E-01 rms(broyden)= 0.84946E-01 rms(prec ) = 0.10153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 2.2866 1.2226 0.9166 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21355.61697865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50378988 PAW double counting = 19101.86334873 -18957.60359942 entropy T*S EENTRO = 0.03638501 eigenvalues EBANDS = -2225.31471046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24258732 eV energy without entropy = -383.27897233 energy(sigma->0) = -383.25471566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3016846E-01 (-0.1055029E-01) number of electron 183.9999972 magnetization augmentation part 6.1530613 magnetization Broyden mixing: rms(total) = 0.63435E-01 rms(broyden)= 0.63355E-01 rms(prec ) = 0.79298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 2.1642 1.7397 1.0844 1.0844 0.7009 0.7009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21368.32644394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69879296 PAW double counting = 19095.26703572 -18950.95453567 entropy T*S EENTRO = 0.03971197 eigenvalues EBANDS = -2212.82615750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21241886 eV energy without entropy = -383.25213083 energy(sigma->0) = -383.22565618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2347512E-01 (-0.2476341E-02) number of electron 183.9999972 magnetization augmentation part 6.1528147 magnetization Broyden mixing: rms(total) = 0.54349E-01 rms(broyden)= 0.54304E-01 rms(prec ) = 0.67571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2408 2.2004 2.2004 1.0840 1.0840 0.7623 0.7623 0.5926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21384.11479498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95831665 PAW double counting = 19086.20740549 -18941.84626426 entropy T*S EENTRO = 0.04049747 eigenvalues EBANDS = -2197.32328171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18894374 eV energy without entropy = -383.22944121 energy(sigma->0) = -383.20244290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8110641E-02 (-0.6481374E-02) number of electron 183.9999972 magnetization augmentation part 6.1513723 magnetization Broyden mixing: rms(total) = 0.44675E-01 rms(broyden)= 0.44495E-01 rms(prec ) = 0.56564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 2.5946 2.5946 1.1254 1.1254 0.9973 0.6946 0.6946 0.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21396.64271440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16262388 PAW double counting = 19078.39894027 -18934.01378488 entropy T*S EENTRO = 0.04152280 eigenvalues EBANDS = -2185.01659837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18083310 eV energy without entropy = -383.22235590 energy(sigma->0) = -383.19467404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8605952E-02 (-0.3772442E-02) number of electron 183.9999972 magnetization augmentation part 6.1488974 magnetization Broyden mixing: rms(total) = 0.37352E-01 rms(broyden)= 0.37188E-01 rms(prec ) = 0.45329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 2.9143 2.5504 1.1595 1.1595 0.9502 0.9502 0.7303 0.7303 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21413.13755914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41975736 PAW double counting = 19075.23506904 -18930.81844081 entropy T*S EENTRO = 0.04034651 eigenvalues EBANDS = -2168.80057770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17222715 eV energy without entropy = -383.21257366 energy(sigma->0) = -383.18567599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3745280E-02 (-0.1877669E-02) number of electron 183.9999972 magnetization augmentation part 6.1476760 magnetization Broyden mixing: rms(total) = 0.13469E-01 rms(broyden)= 0.13395E-01 rms(prec ) = 0.20526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 3.4726 2.5153 1.2636 1.2080 1.2080 0.7531 0.7531 0.9271 0.6905 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21423.21680035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53227421 PAW double counting = 19060.21610634 -18915.79211569 entropy T*S EENTRO = 0.03999414 eigenvalues EBANDS = -2158.84460869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17597243 eV energy without entropy = -383.21596657 energy(sigma->0) = -383.18930381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1014149E-01 (-0.5645157E-03) number of electron 183.9999972 magnetization augmentation part 6.1462206 magnetization Broyden mixing: rms(total) = 0.12039E-01 rms(broyden)= 0.12014E-01 rms(prec ) = 0.15744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 4.1077 2.5257 1.7925 1.2681 1.0639 1.0639 0.9361 0.7554 0.7554 0.5869 0.3522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21434.70440065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62201235 PAW double counting = 19031.66864613 -18887.23417576 entropy T*S EENTRO = 0.03969043 eigenvalues EBANDS = -2147.46706401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18611392 eV energy without entropy = -383.22580435 energy(sigma->0) = -383.19934406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9224160E-02 (-0.2884494E-03) number of electron 183.9999972 magnetization augmentation part 6.1471293 magnetization Broyden mixing: rms(total) = 0.10652E-01 rms(broyden)= 0.10627E-01 rms(prec ) = 0.12809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 5.0108 2.4918 2.4182 1.1402 1.1402 1.0287 0.9175 0.9175 0.7239 0.7239 0.5571 0.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21441.17477346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65563660 PAW double counting = 19021.27080039 -18876.83256317 entropy T*S EENTRO = 0.03983816 eigenvalues EBANDS = -2141.04345420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19533808 eV energy without entropy = -383.23517624 energy(sigma->0) = -383.20861747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8018009E-02 (-0.8484205E-04) number of electron 183.9999972 magnetization augmentation part 6.1468070 magnetization Broyden mixing: rms(total) = 0.66045E-02 rms(broyden)= 0.65995E-02 rms(prec ) = 0.79024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 5.5036 2.5255 2.5255 1.2164 1.2164 1.1624 1.0301 1.0301 0.7339 0.7339 0.8257 0.5324 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21445.19953689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67412240 PAW double counting = 19022.25959995 -18877.82159245 entropy T*S EENTRO = 0.03975786 eigenvalues EBANDS = -2137.04488456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20335609 eV energy without entropy = -383.24311395 energy(sigma->0) = -383.21660871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7835374E-02 (-0.5815236E-04) number of electron 183.9999972 magnetization augmentation part 6.1468141 magnetization Broyden mixing: rms(total) = 0.34914E-02 rms(broyden)= 0.34839E-02 rms(prec ) = 0.45231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5699 6.1406 3.0388 2.4065 1.8264 1.2733 1.2733 0.7314 0.7314 0.9994 0.9994 0.8328 0.8328 0.5406 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21446.86227498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67031963 PAW double counting = 19030.24577053 -18885.80723645 entropy T*S EENTRO = 0.03971022 eigenvalues EBANDS = -2135.38665801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21119146 eV energy without entropy = -383.25090168 energy(sigma->0) = -383.22442820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8005529E-02 (-0.4876138E-04) number of electron 183.9999972 magnetization augmentation part 6.1465461 magnetization Broyden mixing: rms(total) = 0.21498E-02 rms(broyden)= 0.21478E-02 rms(prec ) = 0.27030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5866 6.6141 3.1800 2.3674 2.0538 1.2518 1.2518 1.0276 1.0276 0.7319 0.7319 0.9256 0.9256 0.8166 0.5412 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21448.15090281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65960296 PAW double counting = 19039.15644286 -18894.71809009 entropy T*S EENTRO = 0.03967885 eigenvalues EBANDS = -2134.09510635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21919699 eV energy without entropy = -383.25887584 energy(sigma->0) = -383.23242327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2359113E-02 (-0.1076454E-04) number of electron 183.9999972 magnetization augmentation part 6.1464989 magnetization Broyden mixing: rms(total) = 0.25757E-02 rms(broyden)= 0.25724E-02 rms(prec ) = 0.29982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6490 7.0983 3.5114 2.4377 2.4377 1.2951 1.2951 0.7310 0.7310 1.0799 1.0799 1.1290 0.9003 0.9003 0.8640 0.5416 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21448.55346344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65675387 PAW double counting = 19039.35871128 -18894.91973540 entropy T*S EENTRO = 0.03959888 eigenvalues EBANDS = -2133.69259889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22155610 eV energy without entropy = -383.26115498 energy(sigma->0) = -383.23475573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3108856E-02 (-0.2340069E-04) number of electron 183.9999972 magnetization augmentation part 6.1465951 magnetization Broyden mixing: rms(total) = 0.22297E-02 rms(broyden)= 0.22193E-02 rms(prec ) = 0.25599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6652 7.4787 3.9816 2.4283 2.4283 1.6047 1.1835 1.1835 1.0856 1.0856 0.7324 0.7324 0.9803 0.8922 0.8922 0.7221 0.3523 0.5444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21448.87166177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65057380 PAW double counting = 19038.99432754 -18894.55516158 entropy T*S EENTRO = 0.03966066 eigenvalues EBANDS = -2133.37158121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22466496 eV energy without entropy = -383.26432562 energy(sigma->0) = -383.23788518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7646401E-03 (-0.3142801E-05) number of electron 183.9999972 magnetization augmentation part 6.1464983 magnetization Broyden mixing: rms(total) = 0.11480E-02 rms(broyden)= 0.11476E-02 rms(prec ) = 0.13486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7169 7.9602 4.3358 2.5183 2.5183 1.5800 1.5800 1.2260 1.2260 0.7322 0.7322 1.0296 1.0296 1.0574 0.8382 0.8382 0.8069 0.3523 0.5433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.01007913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65042513 PAW double counting = 19039.22310532 -18894.78434075 entropy T*S EENTRO = 0.03961719 eigenvalues EBANDS = -2133.23333495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22542960 eV energy without entropy = -383.26504679 energy(sigma->0) = -383.23863533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7248409E-03 (-0.3658699E-05) number of electron 183.9999972 magnetization augmentation part 6.1464591 magnetization Broyden mixing: rms(total) = 0.51770E-03 rms(broyden)= 0.51398E-03 rms(prec ) = 0.62271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.0747 4.7021 2.5380 2.5380 1.6709 1.6709 1.1226 1.1226 1.1109 1.0787 1.0787 0.7319 0.7319 0.8895 0.8895 0.7980 0.7980 0.3523 0.5435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.07623688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64942210 PAW double counting = 19038.76443925 -18894.32573246 entropy T*S EENTRO = 0.03959712 eigenvalues EBANDS = -2133.16682117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22615444 eV energy without entropy = -383.26575156 energy(sigma->0) = -383.23935348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2564344E-03 (-0.5078727E-06) number of electron 183.9999972 magnetization augmentation part 6.1464426 magnetization Broyden mixing: rms(total) = 0.41969E-03 rms(broyden)= 0.41888E-03 rms(prec ) = 0.49920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7331 8.3087 4.8689 2.6309 2.6309 1.7685 1.7685 1.2943 1.2943 1.1344 1.1344 0.7320 0.7320 0.9942 0.9942 1.0207 0.8377 0.8377 0.7832 0.3523 0.5434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.09912369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64939637 PAW double counting = 19038.41597201 -18893.97727508 entropy T*S EENTRO = 0.03959262 eigenvalues EBANDS = -2133.14415071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22641088 eV energy without entropy = -383.26600350 energy(sigma->0) = -383.23960842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1985210E-03 (-0.9395505E-06) number of electron 183.9999972 magnetization augmentation part 6.1464978 magnetization Broyden mixing: rms(total) = 0.31475E-03 rms(broyden)= 0.31436E-03 rms(prec ) = 0.36990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7725 8.4139 5.4529 3.0955 2.4997 2.0262 2.0262 1.1164 1.1164 1.2367 1.2367 1.1766 0.7321 0.7321 1.0234 1.0234 0.3523 0.8786 0.8786 0.8310 0.8310 0.5434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.10610644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64883451 PAW double counting = 19037.84348715 -18893.40461082 entropy T*S EENTRO = 0.03958599 eigenvalues EBANDS = -2133.13697739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22660940 eV energy without entropy = -383.26619539 energy(sigma->0) = -383.23980473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1528961E-03 (-0.3778167E-06) number of electron 183.9999972 magnetization augmentation part 6.1464830 magnetization Broyden mixing: rms(total) = 0.17412E-03 rms(broyden)= 0.17383E-03 rms(prec ) = 0.20614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7915 8.5897 5.8089 3.3968 2.4249 2.4249 1.6688 1.6688 1.1387 1.1387 1.2591 1.0902 1.0902 1.0105 1.0105 0.7321 0.7321 0.3523 0.8444 0.8444 0.8223 0.8223 0.5434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.12609237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64923454 PAW double counting = 19037.86865855 -18893.42988783 entropy T*S EENTRO = 0.03958052 eigenvalues EBANDS = -2133.11743331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22676229 eV energy without entropy = -383.26634281 energy(sigma->0) = -383.23995580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4912766E-04 (-0.2554787E-06) number of electron 183.9999972 magnetization augmentation part 6.1464579 magnetization Broyden mixing: rms(total) = 0.14608E-03 rms(broyden)= 0.14590E-03 rms(prec ) = 0.16788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 8.5378 6.0856 3.4733 2.5366 2.5366 1.8565 1.0916 1.0916 1.3092 1.3092 1.2842 1.2842 0.7321 0.7321 0.3523 0.9579 0.9579 0.9850 0.9850 0.8660 0.8660 0.8110 0.5434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.13913184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64934898 PAW double counting = 19037.91978634 -18893.48108110 entropy T*S EENTRO = 0.03957861 eigenvalues EBANDS = -2133.10449000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22681142 eV energy without entropy = -383.26639003 energy(sigma->0) = -383.24000429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3239293E-04 (-0.1014236E-06) number of electron 183.9999972 magnetization augmentation part 6.1464591 magnetization Broyden mixing: rms(total) = 0.75999E-04 rms(broyden)= 0.75855E-04 rms(prec ) = 0.92009E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8180 8.6578 6.4029 3.8149 2.6114 2.6114 2.0219 1.6169 1.6169 1.1119 1.1119 0.3523 0.7321 0.7321 1.0074 1.0074 1.1773 1.0899 1.0899 0.5434 0.8575 0.8575 0.9047 0.9047 0.7973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.14374281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64928871 PAW double counting = 19038.05907577 -18893.62035946 entropy T*S EENTRO = 0.03957760 eigenvalues EBANDS = -2133.09986123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22684381 eV energy without entropy = -383.26642142 energy(sigma->0) = -383.24003635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1734054E-04 (-0.8170865E-07) number of electron 183.9999972 magnetization augmentation part 6.1464670 magnetization Broyden mixing: rms(total) = 0.87298E-04 rms(broyden)= 0.87220E-04 rms(prec ) = 0.97185E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 8.6851 6.5300 4.0113 2.5655 2.5655 1.9292 1.7187 1.7187 1.0646 1.0646 1.1347 1.1347 0.3523 0.7321 0.7321 1.1288 1.1034 1.1034 0.9800 0.9800 0.8529 0.8529 0.8634 0.8154 0.5434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.14821123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64921514 PAW double counting = 19038.04824707 -18893.60949914 entropy T*S EENTRO = 0.03957676 eigenvalues EBANDS = -2133.09536737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22686115 eV energy without entropy = -383.26643792 energy(sigma->0) = -383.24005341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6924436E-05 (-0.2900088E-07) number of electron 183.9999972 magnetization augmentation part 6.1464670 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15091.64747200 -Hartree energ DENC = -21449.15151772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64925539 PAW double counting = 19038.02500040 -18893.58624633 entropy T*S EENTRO = 0.03957592 eigenvalues EBANDS = -2133.09211333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22686808 eV energy without entropy = -383.26644400 energy(sigma->0) = -383.24006005 -------------------------------------------------------------------------------------------------------- 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 -57.5335 2 -57.3654 3 -57.9348 4 -57.6556 5 -57.5060 6 -58.0511 7 -92.9970 8 -93.4812 9 -92.9497 10 -92.6998 11 -92.6877 12 -93.1847 13 -93.6126 14 -93.1724 15 -92.7802 16 -92.8900 17 -79.3066 18 -79.6208 19 -80.3914 20 -80.2085 21 -79.6643 22 -79.8890 23 -80.5480 24 -80.3120 25 -71.8917 26 -72.1610 27 -72.0938 28 -71.9524 29 -72.4276 30 -72.2275 31 -41.6517 32 -41.5562 33 -43.3635 34 -41.1639 35 -41.1173 36 -41.2246 37 -41.7349 38 -41.7691 39 -41.7017 40 -44.7213 41 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-.455E-04 0.431E-04 0.324E+02 -.783E+00 -.310E+02 -.346E+02 0.273E+01 0.312E+02 0.232E+01 -.200E+01 -.190E+00 0.580E-04 -.258E-04 -.174E-04 0.165E+02 0.592E+02 -.257E+02 -.176E+02 -.620E+02 0.261E+02 0.111E+01 0.286E+01 -.370E+00 0.472E-04 0.925E-05 -.508E-04 -.301E+02 -.577E+02 -.568E+02 0.314E+02 0.649E+02 0.586E+02 -.130E+01 -.699E+01 -.175E+01 0.962E-05 -.738E-05 -.223E-04 -.776E+02 0.582E+02 -.460E+02 0.836E+02 -.626E+02 0.477E+02 -.577E+01 0.424E+01 -.156E+01 0.815E-05 -.573E-05 -.424E-04 -.714E+02 0.120E+02 0.649E+02 0.765E+02 -.105E+02 -.695E+02 -.512E+01 -.155E+01 0.471E+01 -.105E-03 0.112E-04 0.123E-03 -.362E+02 0.836E+02 -.328E+02 0.381E+02 -.889E+02 0.370E+02 -.194E+01 0.532E+01 -.429E+01 -.457E-04 0.159E-03 -.603E-04 ----------------------------------------------------------------------------------------------- 0.349E+02 -.546E+02 -.334E+02 -.540E-12 -.171E-12 -.327E-12 -.349E+02 0.546E+02 0.334E+02 0.215E-02 -.241E-02 -.169E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55099 10.52596 4.96982 -0.013121 0.006022 -0.000513 8.11064 7.92264 4.23823 -0.005013 -0.011862 -0.000358 4.20444 9.10111 3.48929 -0.001762 0.001126 -0.004522 19.28080 12.80050 7.21864 0.183824 0.054850 0.005714 16.46348 11.67165 7.32931 -0.008158 -0.309262 0.009086 17.75685 15.53255 7.21833 0.005644 -0.000531 -0.001546 8.16899 9.78662 4.34385 -0.000685 -0.013242 -0.020415 5.15056 10.69516 3.75487 0.018228 0.014849 0.011993 10.91085 10.77317 5.48105 -0.030631 -0.053958 -0.001637 13.54474 9.45717 5.45756 -0.134718 0.107124 -0.131700 11.33872 8.42280 7.35624 -0.054769 -0.001340 0.033052 18.12504 11.52884 6.51537 -0.195231 -0.001149 0.285921 19.18513 14.52606 6.54496 0.059519 0.066947 0.012603 18.98137 8.45922 6.44823 -0.055964 -0.075157 -0.069930 17.03414 6.43395 5.39137 0.046780 -0.207182 -0.077407 16.88101 7.35055 8.32100 -0.216239 -0.022217 -0.379875 8.54556 10.44447 2.87463 0.013959 -0.013734 -0.010864 9.36619 10.19453 5.40615 -0.059403 0.032952 0.009417 5.88540 11.21561 2.34156 -0.003885 -0.007952 0.021622 4.08963 11.91610 4.16150 0.004845 0.002802 -0.002482 17.98046 11.68669 4.87473 -0.016677 -0.034117 0.039031 18.66788 10.01628 6.86399 0.109369 0.040593 0.010702 19.05373 14.30735 4.88947 0.001853 -0.000061 -0.024308 20.61194 15.35344 6.78079 0.020550 0.062377 0.000086 11.93095 9.50266 6.11486 0.182564 -0.008348 -0.184108 10.46748 9.18246 8.63534 -0.040346 0.015169 0.035401 14.07461 11.10240 5.45552 0.340004 0.177972 -0.128209 17.61867 7.41585 6.71510 0.065233 0.139796 0.323805 17.94169 7.72717 9.61415 -0.041806 -0.017488 0.030166 18.08047 5.17539 4.82657 0.025921 0.018746 0.015132 6.20308 9.95322 5.84704 0.000217 0.007071 -0.004602 6.78762 11.54259 5.33234 -0.003094 -0.007090 -0.005275 7.78193 10.84987 2.41396 -0.016780 0.006776 -0.012859 7.95571 7.46160 5.22487 -0.004115 -0.004426 0.013455 9.06190 7.54077 3.83708 0.000442 0.005032 -0.000228 7.30735 7.58063 3.56783 -0.001255 0.002192 -0.001723 3.40910 9.22534 2.73855 -0.003703 -0.000089 -0.003635 3.73815 8.74676 4.42222 0.000286 0.004604 -0.000255 4.87640 8.30477 3.13538 -0.001225 -0.004937 -0.000956 5.32950 11.67451 1.69289 -0.017401 0.014259 -0.015691 3.23809 11.66897 4.55153 -0.013734 -0.013540 0.009610 11.40306 11.16894 4.13611 -0.029852 -0.006053 -0.036687 10.88089 11.94511 6.39945 0.000872 0.040545 0.026717 14.30840 8.45650 6.27252 0.008747 0.051533 -0.037462 13.64835 9.10353 4.01349 -0.105844 -0.213840 -0.044353 10.40043 7.44436 6.74686 -0.064144 -0.088201 0.014248 12.52839 7.74346 7.93698 0.020514 -0.022246 0.022925 9.51929 9.51394 8.46640 0.040567 -0.011155 0.015586 10.94949 9.79273 9.29253 -0.024200 -0.010229 -0.013390 14.89314 11.35474 4.88669 -0.306006 -0.147689 -0.058664 14.21949 11.53308 6.36554 -0.230624 0.081585 0.074940 19.13154 12.81993 8.31122 0.052822 0.002069 -0.000763 20.29498 12.42230 7.03355 0.276318 0.079021 0.032071 18.36424 12.52096 4.53246 -0.019997 0.053246 -0.032342 16.41272 11.46092 8.40766 0.254143 0.214354 0.013904 15.91456 10.85121 6.85610 -0.246763 -0.035478 0.022688 15.95963 12.62062 7.09645 -0.010891 -0.006469 0.086968 17.73406 16.54110 6.77659 0.007890 -0.008359 0.002344 17.81785 15.64396 8.31250 0.005447 -0.000791 -0.006083 16.79434 15.05131 6.99041 -0.010622 -0.006977 -0.000317 19.29505 15.05530 4.32035 -0.004090 -0.002884 -0.010185 20.62281 16.05344 7.45131 0.000843 -0.001106 -0.015712 19.32465 8.36218 4.99697 0.015516 -0.006455 -0.007703 20.15559 8.05697 7.26978 0.036885 -0.029463 0.032304 15.78253 5.79526 5.88483 -0.025432 -0.008508 0.014220 16.78857 7.28961 4.20215 -0.011809 0.051304 -0.062507 15.76409 8.34144 8.42041 0.077596 -0.050277 0.028785 16.36301 5.96182 8.49346 0.022392 0.009943 0.027049 18.13095 8.69407 9.84527 0.027453 0.202699 0.069555 18.74472 7.14703 9.81816 0.200627 -0.145917 0.067419 18.82292 5.40200 4.16529 -0.070414 -0.032883 0.069165 18.36932 4.42090 5.44946 -0.027468 0.075102 -0.078417 ----------------------------------------------------------------------------------- total drift: -0.029537 -0.028295 -0.015975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2268680790 eV energy without entropy= -383.2664440004 energy(sigma->0) = -383.24006005 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.506 0.013 2.193 5 0.674 1.517 0.017 2.209 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.317 1.948 9 0.678 0.962 0.267 1.907 10 0.681 0.988 0.238 1.906 11 0.680 0.987 0.239 1.905 12 0.667 0.974 0.345 1.986 13 0.672 0.961 0.320 1.953 14 0.674 0.968 0.276 1.917 15 0.679 0.983 0.237 1.900 16 0.680 0.979 0.235 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.203 22 1.234 2.981 0.005 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.974 2.199 0.006 3.179 26 0.963 2.234 0.014 3.212 27 0.974 2.221 0.015 3.210 28 0.974 2.195 0.006 3.175 29 0.963 2.246 0.014 3.223 30 0.964 2.230 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.162 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.163 0.002 0.000 0.165 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.05 92.00 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 679.195 User time (sec): 605.358 System time (sec): 73.837 Elapsed time (sec): 681.655 Maximum memory used (kb): 1305868. Average memory used (kb): N/A Minor page faults: 421807 Major page faults: 0 Voluntary context switches: 12649