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 02:35:57 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 1.11 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 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 1.86 12 1.86 5 0.548 0.583 0.487- 56 1.10 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 0.289- 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 0.452 0.473 0.364- 45 1.50 44 1.50 27 1.73 25 1.75 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.604 0.576 0.434- 22 1.65 21 1.65 5 1.86 4 1.86 13 0.640 0.726 0.436- 24 1.67 23 1.67 4 1.86 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 0.367 0.555- 68 1.49 67 1.50 29 1.72 28 1.77 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 7 1.65 9 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 0.600 0.584 0.325- 54 0.98 12 1.65 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.67 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.75 9 1.75 11 1.75 26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73 27 0.471 0.555 0.366- 50 1.02 51 1.02 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 1.72 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 1.11 33 0.259 0.543 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 0.243 0.379 0.238- 2 1.10 37 0.114 0.461 0.182- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.162 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 1.50 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 0.619- 26 1.02 50 0.497 0.568 0.326- 27 1.02 51 0.475 0.577 0.426- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.560- 5 1.10 56 0.529 0.543 0.456- 5 1.10 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 0.688 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 0.526 0.417 0.561- 16 1.50 68 0.546 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 0.628 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) 0.218292010 0.526299920 0.331192370 0.270267980 0.396126010 0.282412270 0.140064250 0.455069340 0.232478500 0.642718960 0.639989200 0.481426350 0.547920230 0.583031360 0.487378850 0.591973100 0.776606940 0.481345740 0.272224080 0.489327430 0.289419550 0.171604580 0.534773380 0.250219710 0.363598210 0.538657430 0.365287970 0.451843810 0.473335050 0.364263260 0.377900600 0.421131900 0.490169600 0.603901440 0.576313340 0.434332390 0.639584200 0.726310550 0.436464360 0.632800800 0.422951010 0.429946170 0.567839560 0.321704590 0.359498170 0.562776020 0.367499050 0.554805110 0.284791030 0.522297530 0.191514710 0.312094350 0.509708570 0.360306110 0.196091250 0.560753970 0.155966960 0.136231890 0.595867180 0.277259040 0.599586940 0.584271530 0.325001690 0.622345680 0.500798790 0.457753770 0.635213120 0.715373990 0.326115040 0.687173240 0.767656010 0.452193500 0.397739940 0.475181870 0.407370580 0.348843510 0.459155720 0.575536160 0.470503210 0.554939200 0.365509780 0.587372080 0.370812420 0.447920520 0.598139540 0.386359290 0.641235960 0.602774020 0.258825480 0.321990090 0.206681680 0.497680000 0.389685690 0.226155760 0.577138740 0.355372170 0.259305040 0.542507370 0.160816300 0.265104440 0.373107650 0.348223400 0.301982710 0.377076720 0.255647140 0.243492920 0.379042740 0.237704950 0.113550920 0.461269110 0.182435400 0.124525550 0.437347130 0.294668830 0.162463380 0.415254650 0.208883410 0.177575110 0.583735680 0.112719720 0.107853040 0.583480870 0.303285350 0.380021660 0.558455020 0.275542610 0.362602950 0.597311870 0.426534060 0.476857140 0.422623220 0.418147190 0.454823060 0.455292890 0.267592600 0.346567870 0.372190610 0.449671420 0.417527920 0.387178060 0.529058830 0.317224070 0.475713800 0.564307810 0.364916190 0.489659300 0.619397210 0.496560710 0.567827670 0.325506490 0.475261680 0.576563280 0.426311300 0.637810700 0.640996980 0.554278790 0.676581180 0.621070370 0.469057630 0.612239860 0.626072510 0.302264690 0.546962900 0.572946950 0.559547710 0.528719300 0.542923760 0.455642840 0.531824450 0.631210950 0.473009140 0.591222250 0.827037670 0.451919830 0.594015920 0.782176320 0.554283750 0.559893810 0.752527050 0.466154410 0.643251850 0.752758310 0.288162700 0.687509420 0.802652700 0.496895630 0.644243570 0.418071630 0.333263460 0.671936580 0.402788080 0.484781620 0.526142450 0.289711970 0.392456390 0.559699400 0.364479350 0.280197670 0.525557010 0.417033930 0.561326790 0.545517610 0.298114600 0.566325990 0.604451030 0.434725990 0.656470250 0.624897590 0.357318180 0.654641270 0.627522740 0.270065740 0.277846130 0.612414820 0.221035510 0.363455290 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) 0.21829201 0.52629992 0.33119237 0.27026798 0.39612601 0.28241227 0.14006425 0.45506934 0.23247850 0.64271896 0.63998920 0.48142635 0.54792023 0.58303136 0.48737885 0.59197310 0.77660694 0.48134574 0.27222408 0.48932743 0.28941955 0.17160458 0.53477338 0.25021971 0.36359821 0.53865743 0.36528797 0.45184381 0.47333505 0.36426326 0.37790060 0.42113190 0.49016960 0.60390144 0.57631334 0.43433239 0.63958420 0.72631055 0.43646436 0.63280080 0.42295101 0.42994617 0.56783956 0.32170459 0.35949817 0.56277602 0.36749905 0.55480511 0.28479103 0.52229753 0.19151471 0.31209435 0.50970857 0.36030611 0.19609125 0.56075397 0.15596696 0.13623189 0.59586718 0.27725904 0.59958694 0.58427153 0.32500169 0.62234568 0.50079879 0.45775377 0.63521312 0.71537399 0.32611504 0.68717324 0.76765601 0.45219350 0.39773994 0.47518187 0.40737058 0.34884351 0.45915572 0.57553616 0.47050321 0.55493920 0.36550978 0.58737208 0.37081242 0.44792052 0.59813954 0.38635929 0.64123596 0.60277402 0.25882548 0.32199009 0.20668168 0.49768000 0.38968569 0.22615576 0.57713874 0.35537217 0.25930504 0.54250737 0.16081630 0.26510444 0.37310765 0.34822340 0.30198271 0.37707672 0.25564714 0.24349292 0.37904274 0.23770495 0.11355092 0.46126911 0.18243540 0.12452555 0.43734713 0.29466883 0.16246338 0.41525465 0.20888341 0.17757511 0.58373568 0.11271972 0.10785304 0.58348087 0.30328535 0.38002166 0.55845502 0.27554261 0.36260295 0.59731187 0.42653406 0.47685714 0.42262322 0.41814719 0.45482306 0.45529289 0.26759260 0.34656787 0.37219061 0.44967142 0.41752792 0.38717806 0.52905883 0.31722407 0.47571380 0.56430781 0.36491619 0.48965930 0.61939721 0.49656071 0.56782767 0.32550649 0.47526168 0.57656328 0.42631130 0.63781070 0.64099698 0.55427879 0.67658118 0.62107037 0.46905763 0.61223986 0.62607251 0.30226469 0.54696290 0.57294695 0.55954771 0.52871930 0.54292376 0.45564284 0.53182445 0.63121095 0.47300914 0.59122225 0.82703767 0.45191983 0.59401592 0.78217632 0.55428375 0.55989381 0.75252705 0.46615441 0.64325185 0.75275831 0.28816270 0.68750942 0.80265270 0.49689563 0.64424357 0.41807163 0.33326346 0.67193658 0.40278808 0.48478162 0.52614245 0.28971197 0.39245639 0.55969940 0.36447935 0.28019767 0.52555701 0.41703393 0.56132679 0.54551761 0.29811460 0.56632599 0.60445103 0.43472599 0.65647025 0.62489759 0.35731818 0.65464127 0.62752274 0.27006574 0.27784613 0.61241482 0.22103551 0.36345529 position of ions in cartesian coordinates (Angst): 6.54876030 10.52599840 4.96788555 8.10803940 7.92252020 4.23618405 4.20192750 9.10138680 3.48717750 19.28156880 12.79978400 7.22139525 16.43760690 11.66062720 7.31068275 17.75919300 15.53213880 7.22018610 8.16672240 9.78654860 4.34129325 5.14813740 10.69546760 3.75329565 10.90794630 10.77314860 5.47931955 13.55531430 9.46670100 5.46394890 11.33701800 8.42263800 7.35254400 18.11704320 11.52626680 6.51498585 19.18752600 14.52621100 6.54696540 18.98402400 8.45902020 6.44919255 17.03518680 6.43409180 5.39247255 16.88328060 7.34998100 8.32207665 8.54373090 10.44595060 2.87272065 9.36283050 10.19417140 5.40459165 5.88273750 11.21507940 2.33950440 4.08695670 11.91734360 4.15888560 17.98760820 11.68543060 4.87502535 18.67037040 10.01597580 6.86630655 19.05639360 14.30747980 4.89172560 20.61519720 15.35312020 6.78290250 11.93219820 9.50363740 6.11055870 10.46530530 9.18311440 8.63304240 14.11509630 11.09878400 5.48264670 17.62116240 7.41624840 6.71880780 17.94418620 7.72718580 9.61853940 18.08322060 5.17650960 4.82985135 6.20045040 9.95360000 5.84528535 6.78467280 11.54277480 5.33058255 7.77915120 10.85014740 2.41224450 7.95313320 7.46215300 5.22335100 9.05948130 7.54153440 3.83470710 7.30478760 7.58085480 3.56557425 3.40652760 9.22538220 2.73653100 3.73576650 8.74694260 4.42003245 4.87390140 8.30509300 3.13325115 5.32725330 11.67471360 1.69079580 3.23559120 11.66961740 4.54928025 11.40064980 11.16910040 4.13313915 10.87808850 11.94623740 6.39801090 14.30571420 8.45246440 6.27220785 13.64469180 9.10585780 4.01388900 10.39703610 7.44381220 6.74507130 12.52583760 7.74356120 7.93588245 9.51672210 9.51427600 8.46461715 10.94748570 9.79318600 9.29095815 14.89682130 11.35655340 4.88259735 14.25785040 11.53126560 6.39466950 19.13432100 12.81993960 8.31418185 20.29743540 12.42140740 7.03586445 18.36719580 12.52145020 4.53397035 16.40888700 11.45893900 8.39321565 15.86157900 10.85847520 6.83464260 15.95473350 12.62421900 7.09513710 17.73666750 16.54075340 6.77879745 17.82047760 15.64352640 8.31425625 16.79681430 15.05054100 6.99231615 19.29755550 15.05516620 4.32244050 20.62528260 16.05305400 7.45343445 19.32730710 8.36143260 4.99895190 20.15809740 8.05576160 7.27172430 15.78427350 5.79423940 5.88684585 16.79098200 7.28958700 4.20296505 15.76671030 8.34067860 8.41990185 16.36552830 5.96229200 8.49488985 18.13353090 8.69451980 9.84705375 18.74692770 7.14636360 9.81961905 18.82568220 5.40131480 4.16769195 18.37244460 4.42071020 5.45182935 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2386 Maximum index for augmentation-charges 1422 (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) : 0.1451694E+04 (-0.4423904E+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 = 15088.57092665 -Hartree energ DENC = -20603.38599902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40741935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02805946 eigenvalues EBANDS = -1103.72049728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.69374244 eV energy without entropy = 1451.72180189 energy(sigma->0) = 1451.70309559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223321E+04 (-0.1147314E+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 = 15088.57092665 -Hartree energ DENC = -20603.38599902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40741935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05243699 eigenvalues EBANDS = -2327.12224890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.37248726 eV energy without entropy = 228.32005027 energy(sigma->0) = 228.35500826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5897138E+03 (-0.5862606E+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 = 15088.57092665 -Hartree energ DENC = -20603.38599902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40741935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02730605 eigenvalues EBANDS = -2916.81096747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.34136225 eV energy without entropy = -361.36866830 energy(sigma->0) = -361.35046426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7159940E+02 (-0.7133210E+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 = 15088.57092665 -Hartree energ DENC = -20603.38599902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40741935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03823292 eigenvalues EBANDS = -2988.42129395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.94076186 eV energy without entropy = -432.97899478 energy(sigma->0) = -432.95350617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1617851E+01 (-0.1615212E+01) number of electron 183.9999976 magnetization augmentation part 8.2814430 magnetization Broyden mixing: rms(total) = 0.42645E+01 rms(broyden)= 0.42620E+01 rms(prec ) = 0.44240E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -20603.38599902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40741935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03871386 eigenvalues EBANDS = -2990.03962552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55861249 eV energy without entropy = -434.59732635 energy(sigma->0) = -434.57151711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579579E+02 (-0.1474275E+02) number of electron 183.9999973 magnetization augmentation part 6.3902027 magnetization Broyden mixing: rms(total) = 0.20827E+01 rms(broyden)= 0.20820E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 1.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21031.33131570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.62992600 PAW double counting = 10137.79359885 -9992.30401973 entropy T*S EENTRO = 0.03439896 eigenvalues EBANDS = -2536.39804206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76282143 eV energy without entropy = -388.79722040 energy(sigma->0) = -388.77428776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460797E+01 (-0.1299643E+01) number of electron 183.9999972 magnetization augmentation part 6.1003114 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21174.43695791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.80959912 PAW double counting = 15067.56212274 -14922.80347036 entropy T*S EENTRO = 0.01706700 eigenvalues EBANDS = -2397.26301728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.30202444 eV energy without entropy = -385.31909144 energy(sigma->0) = -385.30771344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461801E+01 (-0.1809433E+00) number of electron 183.9999972 magnetization augmentation part 6.1931752 magnetization Broyden mixing: rms(total) = 0.42581E+00 rms(broyden)= 0.42576E+00 rms(prec ) = 0.44506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 2.2881 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21248.57689331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78393167 PAW double counting = 17306.53792596 -17161.99444691 entropy T*S EENTRO = 0.04430764 eigenvalues EBANDS = -2325.44768047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84022317 eV energy without entropy = -383.88453081 energy(sigma->0) = -383.85499238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5411070E+00 (-0.9805295E-01) number of electron 183.9999971 magnetization augmentation part 6.1688605 magnetization Broyden mixing: rms(total) = 0.10389E+00 rms(broyden)= 0.10377E+00 rms(prec ) = 0.12355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 2.3146 1.0311 1.0311 0.9538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21333.74690268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95432180 PAW double counting = 18995.06202056 -18850.82453424 entropy T*S EENTRO = 0.02636628 eigenvalues EBANDS = -2243.58302016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29911618 eV energy without entropy = -383.32548246 energy(sigma->0) = -383.30790494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5530715E-01 (-0.1640252E-01) number of electron 183.9999972 magnetization augmentation part 6.1563817 magnetization Broyden mixing: rms(total) = 0.86546E-01 rms(broyden)= 0.86450E-01 rms(prec ) = 0.10403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2137 2.3042 1.1847 0.8735 0.8531 0.8531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21352.33257591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44829275 PAW double counting = 19061.59837158 -18917.33402864 entropy T*S EENTRO = 0.03417744 eigenvalues EBANDS = -2225.47067850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24380903 eV energy without entropy = -383.27798647 energy(sigma->0) = -383.25520151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2615090E-01 (-0.1324185E-01) number of electron 183.9999971 magnetization augmentation part 6.1560160 magnetization Broyden mixing: rms(total) = 0.83004E-01 rms(broyden)= 0.82854E-01 rms(prec ) = 0.98312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 2.2286 1.4728 1.1508 1.1508 0.9176 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21361.82603365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60673229 PAW double counting = 19064.67283920 -18920.37319508 entropy T*S EENTRO = 0.04303090 eigenvalues EBANDS = -2216.15366404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21765813 eV energy without entropy = -383.26068903 energy(sigma->0) = -383.23200176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.1354047E-01 (-0.7632829E-02) number of electron 183.9999971 magnetization augmentation part 6.1557531 magnetization Broyden mixing: rms(total) = 0.10121E+00 rms(broyden)= 0.10100E+00 rms(prec ) = 0.11549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 2.0499 2.0499 1.0820 1.0820 0.6701 0.6701 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21378.06372276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85879866 PAW double counting = 19051.34659441 -18906.98621510 entropy T*S EENTRO = 0.03939198 eigenvalues EBANDS = -2200.21159711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20411766 eV energy without entropy = -383.24350963 energy(sigma->0) = -383.21724832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2435362E-01 (-0.1586937E-01) number of electron 183.9999972 magnetization augmentation part 6.1551456 magnetization Broyden mixing: rms(total) = 0.42715E-01 rms(broyden)= 0.42379E-01 rms(prec ) = 0.55775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 2.3638 2.3638 1.0960 1.0960 0.8028 0.8028 0.4105 0.4105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21386.37540753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99803709 PAW double counting = 19044.14661425 -18899.76835711 entropy T*S EENTRO = 0.04166081 eigenvalues EBANDS = -2192.03494380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17976404 eV energy without entropy = -383.22142485 energy(sigma->0) = -383.19365098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7155440E-02 (-0.4912675E-02) number of electron 183.9999971 magnetization augmentation part 6.1512401 magnetization Broyden mixing: rms(total) = 0.45271E-01 rms(broyden)= 0.45172E-01 rms(prec ) = 0.55060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 2.6219 2.6219 1.1152 1.1152 0.9215 0.9215 0.8848 0.3684 0.3684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21401.90589758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25703998 PAW double counting = 19040.49759595 -18896.09153689 entropy T*S EENTRO = 0.04084425 eigenvalues EBANDS = -2176.78328657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17260860 eV energy without entropy = -383.21345285 energy(sigma->0) = -383.18622335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1145217E-02 (-0.2799219E-02) number of electron 183.9999971 magnetization augmentation part 6.1497121 magnetization Broyden mixing: rms(total) = 0.21650E-01 rms(broyden)= 0.21541E-01 rms(prec ) = 0.28613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 3.1053 2.5300 1.1481 1.1481 0.9494 0.9494 0.9987 0.6347 0.3777 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21415.20594059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43233431 PAW double counting = 19024.79700660 -18880.37256979 entropy T*S EENTRO = 0.04048123 eigenvalues EBANDS = -2163.67540740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17146338 eV energy without entropy = -383.21194462 energy(sigma->0) = -383.18495713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5276526E-02 (-0.5362175E-03) number of electron 183.9999971 magnetization augmentation part 6.1489287 magnetization Broyden mixing: rms(total) = 0.23908E-01 rms(broyden)= 0.23879E-01 rms(prec ) = 0.29384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 3.7410 2.4768 1.5030 1.1880 1.1880 0.9620 0.9620 0.9040 0.6201 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21423.21985221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51080108 PAW double counting = 19011.66391652 -18867.22816629 entropy T*S EENTRO = 0.04023671 eigenvalues EBANDS = -2155.75630796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17673991 eV energy without entropy = -383.21697662 energy(sigma->0) = -383.19015215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1257354E-01 (-0.1025869E-02) number of electron 183.9999971 magnetization augmentation part 6.1488462 magnetization Broyden mixing: rms(total) = 0.11601E-01 rms(broyden)= 0.11495E-01 rms(prec ) = 0.14429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 4.3317 2.4895 2.1627 1.1498 1.1498 0.9495 0.9495 0.9801 0.6864 0.6864 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21435.19688956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59748777 PAW double counting = 18991.98716116 -18847.54406816 entropy T*S EENTRO = 0.04051369 eigenvalues EBANDS = -2143.88615060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18931345 eV energy without entropy = -383.22982713 energy(sigma->0) = -383.20281801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7962527E-02 (-0.2775799E-03) number of electron 183.9999971 magnetization augmentation part 6.1487256 magnetization Broyden mixing: rms(total) = 0.11331E-01 rms(broyden)= 0.11324E-01 rms(prec ) = 0.13071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 4.8263 2.4053 2.4053 1.0253 1.0253 1.1313 1.1313 1.0032 0.8238 0.8238 0.5747 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21439.97352036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62245543 PAW double counting = 18986.47973548 -18842.03724518 entropy T*S EENTRO = 0.04032852 eigenvalues EBANDS = -2139.14166212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19727597 eV energy without entropy = -383.23760450 energy(sigma->0) = -383.21071881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6582497E-02 (-0.7263981E-04) number of electron 183.9999971 magnetization augmentation part 6.1483840 magnetization Broyden mixing: rms(total) = 0.78089E-02 rms(broyden)= 0.78074E-02 rms(prec ) = 0.91054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 5.5314 2.6732 2.5138 1.2038 1.2038 1.0791 1.0791 1.0798 0.8800 0.8800 0.7728 0.6190 0.3770 0.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21442.25767625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62790063 PAW double counting = 18990.43127905 -18845.98919557 entropy T*S EENTRO = 0.04024877 eigenvalues EBANDS = -2136.86904735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20385847 eV energy without entropy = -383.24410724 energy(sigma->0) = -383.21727473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7027319E-02 (-0.4207944E-04) number of electron 183.9999971 magnetization augmentation part 6.1481709 magnetization Broyden mixing: rms(total) = 0.37733E-02 rms(broyden)= 0.37652E-02 rms(prec ) = 0.46294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 6.4385 2.8722 2.3386 1.7212 1.1937 1.1937 1.0001 1.0001 0.9309 0.9309 0.8646 0.8646 0.6080 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21444.30428424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62689957 PAW double counting = 18995.82033929 -18851.37822934 entropy T*S EENTRO = 0.04016238 eigenvalues EBANDS = -2134.82840570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21088579 eV energy without entropy = -383.25104817 energy(sigma->0) = -383.22427325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5424309E-02 (-0.4214300E-04) number of electron 183.9999971 magnetization augmentation part 6.1483254 magnetization Broyden mixing: rms(total) = 0.35745E-02 rms(broyden)= 0.35566E-02 rms(prec ) = 0.41788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 6.6771 3.2595 2.3524 1.9130 1.2297 1.2297 1.1550 1.1550 0.9226 0.9226 0.9111 0.8688 0.8688 0.6063 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21445.23975877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61748176 PAW double counting = 18997.80100459 -18853.35672473 entropy T*S EENTRO = 0.04000014 eigenvalues EBANDS = -2133.89094533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21631010 eV energy without entropy = -383.25631023 energy(sigma->0) = -383.22964348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3909236E-02 (-0.2498223E-04) number of electron 183.9999971 magnetization augmentation part 6.1483070 magnetization Broyden mixing: rms(total) = 0.17190E-02 rms(broyden)= 0.17102E-02 rms(prec ) = 0.20797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6155 7.3329 3.7166 2.3082 2.3082 1.3322 1.3322 1.1165 1.1165 0.9199 0.9199 0.9829 0.9829 0.8657 0.8657 0.6092 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21445.66463052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61238135 PAW double counting = 19000.93021789 -18856.48649852 entropy T*S EENTRO = 0.04004828 eigenvalues EBANDS = -2133.46437006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22021933 eV energy without entropy = -383.26026762 energy(sigma->0) = -383.23356876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2035291E-02 (-0.1079292E-04) number of electron 183.9999971 magnetization augmentation part 6.1481579 magnetization Broyden mixing: rms(total) = 0.10701E-02 rms(broyden)= 0.10692E-02 rms(prec ) = 0.13108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 7.6489 4.2302 2.4827 2.4827 1.3358 1.3358 1.2101 1.2101 0.9288 0.9288 1.0899 0.9417 0.9417 0.8645 0.8645 0.6083 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21445.95183400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60969431 PAW double counting = 19001.79555157 -18857.35177267 entropy T*S EENTRO = 0.03999636 eigenvalues EBANDS = -2133.17652243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22225462 eV energy without entropy = -383.26225098 energy(sigma->0) = -383.23558674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9711776E-03 (-0.3933656E-05) number of electron 183.9999971 magnetization augmentation part 6.1481244 magnetization Broyden mixing: rms(total) = 0.57044E-03 rms(broyden)= 0.56692E-03 rms(prec ) = 0.71224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6919 8.0936 4.5289 2.5846 2.5846 1.4282 1.4282 1.2507 1.2507 1.1930 0.9220 0.9220 0.9944 0.9944 0.8863 0.8863 0.8354 0.3769 0.3769 0.6084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21446.00748816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60760433 PAW double counting = 19001.61503697 -18857.17121855 entropy T*S EENTRO = 0.03995811 eigenvalues EBANDS = -2133.11975076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22322580 eV energy without entropy = -383.26318391 energy(sigma->0) = -383.23654517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4753386E-03 (-0.1255670E-05) number of electron 183.9999971 magnetization augmentation part 6.1481371 magnetization Broyden mixing: rms(total) = 0.49702E-03 rms(broyden)= 0.49651E-03 rms(prec ) = 0.59114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7485 8.3838 5.0872 2.7037 2.7037 1.8740 1.4933 1.2946 1.2946 0.9294 0.9294 1.1255 1.1255 0.9499 0.9499 0.9428 0.9428 0.8767 0.3769 0.3769 0.6084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21446.05482153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60687144 PAW double counting = 19000.79763170 -18856.35373250 entropy T*S EENTRO = 0.03995044 eigenvalues EBANDS = -2133.07223294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22370114 eV energy without entropy = -383.26365158 energy(sigma->0) = -383.23701795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3200589E-03 (-0.1678498E-05) number of electron 183.9999971 magnetization augmentation part 6.1481720 magnetization Broyden mixing: rms(total) = 0.23040E-03 rms(broyden)= 0.22922E-03 rms(prec ) = 0.28359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7490 8.4547 5.3841 2.9012 2.5850 1.8781 1.8781 1.2486 1.2486 0.9267 0.9267 1.1487 1.0662 1.0662 0.9606 0.9606 0.9841 0.8747 0.8747 0.3769 0.3769 0.6084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21446.08140247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60661933 PAW double counting = 19000.32950618 -18855.88572480 entropy T*S EENTRO = 0.03995029 eigenvalues EBANDS = -2133.04560197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22402120 eV energy without entropy = -383.26397149 energy(sigma->0) = -383.23733796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8172949E-04 (-0.2045443E-06) number of electron 183.9999971 magnetization augmentation part 6.1481442 magnetization Broyden mixing: rms(total) = 0.16039E-03 rms(broyden)= 0.16030E-03 rms(prec ) = 0.20134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8003 8.5546 5.8097 3.4300 2.5761 2.2703 1.8428 1.3340 1.3340 1.2679 1.2679 0.3769 0.3769 0.9253 0.9253 1.0648 1.0648 0.9629 0.9629 0.6084 0.8924 0.8924 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21446.09689100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60697722 PAW double counting = 19000.50037707 -18856.05672767 entropy T*S EENTRO = 0.03994032 eigenvalues EBANDS = -2133.03041111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22410293 eV energy without entropy = -383.26404324 energy(sigma->0) = -383.23741637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8121558E-04 (-0.3279268E-06) number of electron 183.9999971 magnetization augmentation part 6.1481253 magnetization Broyden mixing: rms(total) = 0.16436E-03 rms(broyden)= 0.16428E-03 rms(prec ) = 0.18124E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7753 8.5837 6.0970 3.5025 2.4420 2.4420 1.5928 1.5928 1.1729 1.1729 0.3769 0.3769 1.1620 1.1620 0.9238 0.9238 1.2191 0.9420 0.9420 0.6084 0.9390 0.9390 0.8591 0.8591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21446.11214170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60707447 PAW double counting = 19000.44885247 -18856.00523254 entropy T*S EENTRO = 0.03993189 eigenvalues EBANDS = -2133.01530099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22418414 eV energy without entropy = -383.26411604 energy(sigma->0) = -383.23749477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9868378E-05 (-0.7613653E-07) number of electron 183.9999971 magnetization augmentation part 6.1481253 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57092665 -Hartree energ DENC = -21446.11295697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60699365 PAW double counting = 19000.40214883 -18855.95849833 entropy T*S EENTRO = 0.03993393 eigenvalues EBANDS = -2133.01444737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22419401 eV energy without entropy = -383.26412794 energy(sigma->0) = -383.23750532 -------------------------------------------------------------------------------------------------------- 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 -57.5394 2 -57.3731 3 -57.9372 4 -57.6653 5 -57.5094 6 -58.0533 7 -93.0060 8 -93.4857 9 -92.9691 10 -92.7254 11 -92.6926 12 -93.1953 13 -93.6110 14 -93.1590 15 -92.7791 16 -92.8728 17 -79.3160 18 -79.6352 19 -80.3944 20 -80.2106 21 -79.6543 22 -79.8686 23 -80.5485 24 -80.3116 25 -71.8951 26 -72.1476 27 -72.1380 28 -71.9363 29 -72.4042 30 -72.2174 31 -41.6560 32 -41.5611 33 -43.3697 34 -41.1701 35 -41.1245 36 -41.2316 37 -41.7372 38 -41.7716 39 -41.7047 40 -44.7226 41 -44.6588 42 -39.6722 43 -39.6822 44 -39.7352 45 -39.6518 46 -39.6670 47 -39.7638 48 -42.8387 49 -42.8612 50 -42.8289 51 -42.8865 52 -41.8326 53 -41.7649 54 -43.6797 55 -41.3974 56 -41.4289 57 -41.5605 58 -41.8446 59 -41.8735 60 -41.8222 61 -44.8675 62 -44.7515 63 -39.9473 64 -39.8881 65 -39.8143 66 -39.8315 67 -39.7564 68 -39.8682 69 -43.1677 70 -43.1792 71 -42.9200 72 -42.9335 E-fermi : -5.1092 XC(G=0): -1.0262 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1061 2.00000 2 -24.9706 2.00000 3 -24.5471 2.00000 4 -24.4151 2.00000 5 -24.2699 2.00000 6 -24.0045 2.00000 7 -23.7516 2.00000 8 -23.4708 2.00000 9 -20.6334 2.00000 10 -20.5263 2.00000 11 -20.3414 2.00000 12 -20.2753 2.00000 13 -19.5606 2.00000 14 -19.4669 2.00000 15 -17.3583 2.00000 16 -17.1925 2.00000 17 -16.8729 2.00000 18 -16.6576 2.00000 19 -16.4633 2.00000 20 -16.2282 2.00000 21 -13.7653 2.00000 22 -13.5502 2.00000 23 -13.4191 2.00000 24 -13.1708 2.00000 25 -12.8073 2.00000 26 -12.7529 2.00000 27 -12.6038 2.00000 28 -12.4729 2.00000 29 -12.3100 2.00000 30 -12.0701 2.00000 31 -11.7785 2.00000 32 -11.5726 2.00000 33 -11.5501 2.00000 34 -11.3359 2.00000 35 -11.2699 2.00000 36 -11.2019 2.00000 37 -10.6170 2.00000 38 -10.4782 2.00000 39 -10.3089 2.00000 40 -10.1403 2.00000 41 -10.0693 2.00000 42 -9.8969 2.00000 43 -9.8848 2.00000 44 -9.7509 2.00000 45 -9.6958 2.00000 46 -9.6803 2.00000 47 -9.5558 2.00000 48 -9.5102 2.00000 49 -9.4326 2.00000 50 -9.3878 2.00000 51 -9.3267 2.00000 52 -9.2876 2.00000 53 -9.1466 2.00000 54 -9.0490 2.00000 55 -9.0274 2.00000 56 -8.8724 2.00000 57 -8.8641 2.00000 58 -8.6984 2.00000 59 -8.6481 2.00000 60 -8.5757 2.00000 61 -8.4881 2.00000 62 -8.4281 2.00000 63 -8.2152 2.00000 64 -8.1659 2.00000 65 -8.1361 2.00000 66 -8.0205 2.00000 67 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-0.192465 -0.020720 16.88328 7.34998 8.32208 -0.176901 0.010968 -0.311144 8.54373 10.44595 2.87272 0.008236 -0.016526 -0.008352 9.36283 10.19417 5.40459 -0.016197 0.042939 0.013475 5.88274 11.21508 2.33950 -0.002547 -0.003376 0.016634 4.08696 11.91734 4.15889 0.010356 -0.012140 -0.001074 17.98761 11.68543 4.87503 -0.035728 -0.042213 -0.021008 18.67037 10.01598 6.86631 0.078865 0.081944 0.006136 19.05639 14.30748 4.89173 -0.000732 -0.004436 -0.025810 20.61520 15.35312 6.78290 0.006269 0.053132 -0.003361 11.93220 9.50364 6.11056 0.228066 0.023289 -0.173276 10.46531 9.18311 8.63304 -0.023050 0.005467 0.016104 14.11510 11.09878 5.48265 -0.165276 0.051507 0.046337 17.62116 7.41625 6.71881 0.060020 0.109289 0.237646 17.94419 7.72719 9.61854 -0.113282 -0.036621 -0.028747 18.08322 5.17651 4.82985 0.045652 -0.008012 0.011017 6.20045 9.95360 5.84529 0.003115 0.005942 -0.007776 6.78467 11.54277 5.33058 0.000173 -0.008159 -0.006782 7.77915 10.85015 2.41224 -0.013182 0.005827 -0.012616 7.95313 7.46215 5.22335 -0.002476 -0.003624 0.005631 9.05948 7.54153 3.83471 0.000286 0.000039 0.001639 7.30479 7.58085 3.56557 -0.000842 -0.000226 0.000143 3.40653 9.22538 2.73653 -0.004062 0.001408 -0.004599 3.73577 8.74694 4.42003 -0.001299 0.002706 0.001972 4.87390 8.30509 3.13325 0.000109 -0.005160 -0.001092 5.32725 11.67471 1.69080 -0.014009 0.010099 -0.009712 3.23559 11.66962 4.54928 -0.008806 -0.011148 0.007507 11.40065 11.16910 4.13314 -0.024243 -0.002246 -0.020148 10.87809 11.94624 6.39801 -0.000446 0.026884 0.013035 14.30571 8.45246 6.27221 0.021563 0.048649 -0.021364 13.64469 9.10586 4.01389 -0.073329 -0.128395 0.058155 10.39704 7.44381 6.74507 -0.053428 -0.075771 0.008345 12.52584 7.74356 7.93588 0.018103 -0.022107 0.015201 9.51672 9.51428 8.46462 0.049740 -0.012368 0.015884 10.94749 9.79319 9.29096 -0.032019 -0.021064 -0.028964 14.89682 11.35655 4.88260 -0.002926 -0.005521 -0.158971 14.25785 11.53127 6.39467 -0.231582 0.048534 -0.144952 19.13432 12.81994 8.31418 0.053475 0.007763 0.007344 20.29744 12.42141 7.03586 0.202647 0.067308 0.029973 18.36720 12.52145 4.53397 -0.002065 0.065811 -0.036074 16.40889 11.45894 8.39322 0.187567 0.159802 -0.038573 15.86158 10.85848 6.83464 -0.019851 0.000040 0.130973 15.95473 12.62422 7.09514 -0.016245 0.014932 0.064661 17.73667 16.54075 6.77880 0.003961 -0.006118 0.000638 17.82048 15.64353 8.31426 0.004827 -0.001407 -0.003035 16.79681 15.05054 6.99232 -0.010315 -0.005094 -0.001103 19.29756 15.05517 4.32244 -0.001838 0.002404 -0.014072 20.62528 16.05305 7.45343 0.002877 0.001596 -0.012375 19.32731 8.36143 4.99895 0.016135 -0.006812 -0.022718 20.15810 8.05576 7.27172 0.031292 -0.024042 0.023213 15.78427 5.79424 5.88685 -0.024167 -0.002845 0.010294 16.79098 7.28959 4.20297 -0.014836 0.053011 -0.060885 15.76671 8.34068 8.41990 0.068986 -0.045766 0.036159 16.36553 5.96229 8.49489 0.016244 -0.007043 0.030216 18.13353 8.69452 9.84705 0.037677 0.206039 0.071716 18.74693 7.14636 9.81962 0.220536 -0.147982 0.075046 18.82568 5.40131 4.16769 -0.080524 -0.027857 0.072940 18.37244 4.42071 5.45183 -0.041185 0.095459 -0.086502 ----------------------------------------------------------------------------------- total drift: -0.032574 -0.014433 -0.013278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2241940123 eV energy without entropy= -383.2641279390 energy(sigma->0) = -383.23750532 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 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 1.502 0.013 2.189 5 0.674 1.514 0.017 2.205 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 1.947 9 0.678 0.961 0.266 1.905 10 0.680 0.985 0.237 1.902 11 0.680 0.985 0.237 1.902 12 0.667 0.970 0.342 1.978 13 0.672 0.961 0.319 1.953 14 0.674 0.967 0.276 1.917 15 0.679 0.982 0.237 1.898 16 0.680 0.979 0.235 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.979 0.005 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.974 2.196 0.006 3.176 26 0.963 2.233 0.014 3.211 27 0.972 2.230 0.015 3.216 28 0.974 2.194 0.006 3.175 29 0.963 2.245 0.014 3.222 30 0.963 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 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 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 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 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 0.162 0.002 0.000 0.165 57 0.163 0.002 0.000 0.165 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 0.154 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 0.153 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 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.81 3.04 91.98 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 676.709 User time (sec): 609.892 System time (sec): 66.816 Elapsed time (sec): 679.401 Maximum memory used (kb): 1292032. Average memory used (kb): N/A Minor page faults: 373658 Major page faults: 0 Voluntary context switches: 11816