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 11:12:01 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.87 2 0.274 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.644 0.475- 53 1.10 52 1.11 13 1.89 12 1.91 5 0.565 0.581 0.524- 55 1.07 57 1.09 56 1.12 12 1.85 6 0.589 0.775 0.474- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.175 0.535 0.257- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.362 0.535 0.370- 42 1.49 43 1.50 18 1.62 25 1.74 10 0.443 0.468 0.342- 44 1.48 45 1.53 25 1.72 27 1.75 11 0.380 0.418 0.495- 46 1.48 47 1.49 26 1.72 25 1.76 12 0.611 0.578 0.443- 22 1.64 21 1.67 5 1.85 4 1.91 13 0.640 0.730 0.429- 24 1.67 23 1.68 4 1.89 6 1.91 14 0.631 0.423 0.424- 64 1.49 63 1.50 22 1.64 28 1.75 15 0.564 0.323 0.353- 65 1.50 66 1.50 30 1.72 28 1.78 16 0.559 0.368 0.548- 67 1.48 68 1.50 29 1.75 28 1.75 17 0.288 0.518 0.196- 33 0.98 7 1.65 18 0.310 0.514 0.371- 9 1.62 7 1.65 19 0.200 0.562 0.164- 40 0.98 8 1.67 20 0.140 0.595 0.286- 41 0.97 8 1.66 21 0.589 0.589 0.342- 54 0.98 12 1.67 22 0.631 0.502 0.452- 14 1.64 12 1.64 23 0.633 0.718 0.319- 61 0.97 13 1.68 24 0.684 0.780 0.440- 62 0.96 13 1.67 25 0.394 0.467 0.402- 10 1.72 9 1.74 11 1.76 26 0.353 0.458 0.581- 48 1.01 49 1.02 11 1.72 27 0.445 0.554 0.317- 51 0.94 50 1.05 10 1.75 28 0.584 0.374 0.442- 14 1.75 16 1.75 15 1.78 29 0.596 0.386 0.635- 69 1.01 70 1.01 16 1.75 30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72 31 0.211 0.497 0.396- 1 1.10 32 0.231 0.576 0.361- 1 1.10 33 0.264 0.542 0.166- 17 0.98 34 0.269 0.372 0.356- 2 1.10 35 0.306 0.376 0.264- 2 1.10 36 0.248 0.378 0.245- 2 1.10 37 0.118 0.461 0.189- 3 1.10 38 0.129 0.438 0.302- 3 1.10 39 0.167 0.414 0.216- 3 1.10 40 0.181 0.584 0.120- 19 0.98 41 0.112 0.580 0.312- 20 0.97 42 0.376 0.556 0.279- 9 1.49 43 0.368 0.594 0.432- 9 1.50 44 0.481 0.448 0.400- 10 1.48 45 0.447 0.423 0.260- 10 1.53 46 0.348 0.365 0.465- 11 1.48 47 0.421 0.387 0.534- 11 1.49 48 0.321 0.475 0.572- 26 1.01 49 0.368 0.488 0.626- 26 1.02 50 0.478 0.572 0.317- 27 1.05 51 0.427 0.587 0.342- 27 0.94 52 0.647 0.647 0.548- 4 1.11 53 0.690 0.638 0.472- 4 1.10 54 0.602 0.624 0.303- 21 0.98 55 0.573 0.597 0.590- 5 1.07 56 0.552 0.529 0.527- 5 1.12 57 0.537 0.610 0.496- 5 1.09 58 0.588 0.826 0.444- 6 1.11 59 0.590 0.783 0.547- 6 1.10 60 0.557 0.752 0.459- 6 1.10 61 0.638 0.754 0.278- 23 0.97 62 0.684 0.809 0.491- 24 0.96 63 0.640 0.417 0.326- 14 1.50 64 0.670 0.398 0.478- 14 1.49 65 0.522 0.290 0.386- 15 1.50 66 0.555 0.366 0.273- 15 1.50 67 0.523 0.417 0.560- 16 1.48 68 0.542 0.298 0.560- 16 1.50 69 0.600 0.435 0.652- 29 1.01 70 0.623 0.358 0.650- 29 1.01 71 0.622 0.271 0.270- 30 1.02 72 0.607 0.221 0.353- 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) 0.221585870 0.525812720 0.336942340 0.274457830 0.394936120 0.290252080 0.144365860 0.454509420 0.239015330 0.654086010 0.644359580 0.475338910 0.564896290 0.581169190 0.523799930 0.589460080 0.775464430 0.473936490 0.274442650 0.488055460 0.294867610 0.175249450 0.534673230 0.256936370 0.362259170 0.535343230 0.370153610 0.443161210 0.468322890 0.341598920 0.379830680 0.417710850 0.494963310 0.611352250 0.578155670 0.443097200 0.640402570 0.729665950 0.428722490 0.631420130 0.422615020 0.424078070 0.563837800 0.322703720 0.353312450 0.559308170 0.367531940 0.547544220 0.288054640 0.518013830 0.195927870 0.310032200 0.513810000 0.371038670 0.199950900 0.561985120 0.163812140 0.139740830 0.594539330 0.286256700 0.588969880 0.589421150 0.341945150 0.630705040 0.501729390 0.451870150 0.632792300 0.717670120 0.319044080 0.684254740 0.780260010 0.439529910 0.394460930 0.466991760 0.402069270 0.352746490 0.457729550 0.581232720 0.444678930 0.553818660 0.316855390 0.583945520 0.373879870 0.441823740 0.595703030 0.386181320 0.635327520 0.597788950 0.259781870 0.314117690 0.210898970 0.497327660 0.396013550 0.230948450 0.576055730 0.360851760 0.263664060 0.541581110 0.165988660 0.269142510 0.371740080 0.355856910 0.306203420 0.375945460 0.263563480 0.247856600 0.377721720 0.245094600 0.117843630 0.460732670 0.189038350 0.128826180 0.437528440 0.301617580 0.166572010 0.414249870 0.216020920 0.180951610 0.583908630 0.119606610 0.111518980 0.580482510 0.312212260 0.376211280 0.556157990 0.279172110 0.368166250 0.593689010 0.432192950 0.480565600 0.448088910 0.400220020 0.446984220 0.423198880 0.259872080 0.348495220 0.365285310 0.464696230 0.420569510 0.387199620 0.534491350 0.321275020 0.474711490 0.572466650 0.368463970 0.488105850 0.625599110 0.477652890 0.571842450 0.317175510 0.426586390 0.587118170 0.342284400 0.647036870 0.646925450 0.547778590 0.690454560 0.638368460 0.471822400 0.601831280 0.623920460 0.303310020 0.573310920 0.597234650 0.589579510 0.552088300 0.528580450 0.526549130 0.537263550 0.609969310 0.496161580 0.587798660 0.826053970 0.444463650 0.590372340 0.782698880 0.546622660 0.557006730 0.752196660 0.458592810 0.638397720 0.753826850 0.277732770 0.684441280 0.808916950 0.490607630 0.640254410 0.416559900 0.326124350 0.669589580 0.397991700 0.477970250 0.521981250 0.290246450 0.385921180 0.555303630 0.365764440 0.273007830 0.522812370 0.416583970 0.560345400 0.541938050 0.297948830 0.559509460 0.600330090 0.434745810 0.651647570 0.622917610 0.358106770 0.649574540 0.622351530 0.270510710 0.269570750 0.606859930 0.220639210 0.353470410 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) 0.22158587 0.52581272 0.33694234 0.27445783 0.39493612 0.29025208 0.14436586 0.45450942 0.23901533 0.65408601 0.64435958 0.47533891 0.56489629 0.58116919 0.52379993 0.58946008 0.77546443 0.47393649 0.27444265 0.48805546 0.29486761 0.17524945 0.53467323 0.25693637 0.36225917 0.53534323 0.37015361 0.44316121 0.46832289 0.34159892 0.37983068 0.41771085 0.49496331 0.61135225 0.57815567 0.44309720 0.64040257 0.72966595 0.42872249 0.63142013 0.42261502 0.42407807 0.56383780 0.32270372 0.35331245 0.55930817 0.36753194 0.54754422 0.28805464 0.51801383 0.19592787 0.31003220 0.51381000 0.37103867 0.19995090 0.56198512 0.16381214 0.13974083 0.59453933 0.28625670 0.58896988 0.58942115 0.34194515 0.63070504 0.50172939 0.45187015 0.63279230 0.71767012 0.31904408 0.68425474 0.78026001 0.43952991 0.39446093 0.46699176 0.40206927 0.35274649 0.45772955 0.58123272 0.44467893 0.55381866 0.31685539 0.58394552 0.37387987 0.44182374 0.59570303 0.38618132 0.63532752 0.59778895 0.25978187 0.31411769 0.21089897 0.49732766 0.39601355 0.23094845 0.57605573 0.36085176 0.26366406 0.54158111 0.16598866 0.26914251 0.37174008 0.35585691 0.30620342 0.37594546 0.26356348 0.24785660 0.37772172 0.24509460 0.11784363 0.46073267 0.18903835 0.12882618 0.43752844 0.30161758 0.16657201 0.41424987 0.21602092 0.18095161 0.58390863 0.11960661 0.11151898 0.58048251 0.31221226 0.37621128 0.55615799 0.27917211 0.36816625 0.59368901 0.43219295 0.48056560 0.44808891 0.40022002 0.44698422 0.42319888 0.25987208 0.34849522 0.36528531 0.46469623 0.42056951 0.38719962 0.53449135 0.32127502 0.47471149 0.57246665 0.36846397 0.48810585 0.62559911 0.47765289 0.57184245 0.31717551 0.42658639 0.58711817 0.34228440 0.64703687 0.64692545 0.54777859 0.69045456 0.63836846 0.47182240 0.60183128 0.62392046 0.30331002 0.57331092 0.59723465 0.58957951 0.55208830 0.52858045 0.52654913 0.53726355 0.60996931 0.49616158 0.58779866 0.82605397 0.44446365 0.59037234 0.78269888 0.54662266 0.55700673 0.75219666 0.45859281 0.63839772 0.75382685 0.27773277 0.68444128 0.80891695 0.49060763 0.64025441 0.41655990 0.32612435 0.66958958 0.39799170 0.47797025 0.52198125 0.29024645 0.38592118 0.55530363 0.36576444 0.27300783 0.52281237 0.41658397 0.56034540 0.54193805 0.29794883 0.55950946 0.60033009 0.43474581 0.65164757 0.62291761 0.35810677 0.64957454 0.62235153 0.27051071 0.26957075 0.60685993 0.22063921 0.35347041 position of ions in cartesian coordinates (Angst): 6.64757610 10.51625440 5.05413510 8.23373490 7.89872240 4.35378120 4.33097580 9.09018840 3.58522995 19.62258030 12.88719160 7.13008365 16.94688870 11.62338380 7.85699895 17.68380240 15.50928860 7.10904735 8.23327950 9.76110920 4.42301415 5.25748350 10.69346460 3.85404555 10.86777510 10.70686460 5.55230415 13.29483630 9.36645780 5.12398380 11.39492040 8.35421700 7.42444965 18.34056750 11.56311340 6.64645800 19.21207710 14.59331900 6.43083735 18.94260390 8.45230040 6.36117105 16.91513400 6.45407440 5.29968675 16.77924510 7.35063880 8.21316330 8.64163920 10.36027660 2.93891805 9.30096600 10.27620000 5.56558005 5.99852700 11.23970240 2.45718210 4.19222490 11.89078660 4.29385050 17.66909640 11.78842300 5.12917725 18.92115120 10.03458780 6.77805225 18.98376900 14.35340240 4.78566120 20.52764220 15.60520020 6.59294865 11.83382790 9.33983520 6.03103905 10.58239470 9.15459100 8.71849080 13.34036790 11.07637320 4.75283085 17.51836560 7.47759740 6.62735610 17.87109090 7.72362640 9.52991280 17.93366850 5.19563740 4.71176535 6.32696910 9.94655320 5.94020325 6.92845350 11.52111460 5.41277640 7.90992180 10.83162220 2.48982990 8.07427530 7.43480160 5.33785365 9.18610260 7.51890920 3.95345220 7.43569800 7.55443440 3.67641900 3.53530890 9.21465340 2.83557525 3.86478540 8.75056880 4.52426370 4.99716030 8.28499740 3.24031380 5.42854830 11.67817260 1.79409915 3.34556940 11.60965020 4.68318390 11.28633840 11.12315980 4.18758165 11.04498750 11.87378020 6.48289425 14.41696800 8.96177820 6.00330030 13.40952660 8.46397760 3.89808120 10.45485660 7.30570620 6.97044345 12.61708530 7.74399240 8.01737025 9.63825060 9.49422980 8.58699975 11.05391910 9.76211700 9.38398665 14.32958670 11.43684900 4.75763265 12.79759170 11.74236340 5.13426600 19.41110610 12.93850900 8.21667885 20.71363680 12.76736920 7.07733600 18.05493840 12.47840920 4.54965030 17.19932760 11.94469300 8.84369265 16.56264900 10.57160900 7.89823695 16.11790650 12.19938620 7.44242370 17.63395980 16.52107940 6.66695475 17.71117020 15.65397760 8.19933990 16.71020190 15.04393320 6.87889215 19.15193160 15.07653700 4.16599155 20.53323840 16.17833900 7.35911445 19.20763230 8.33119800 4.89186525 20.08768740 7.95983400 7.16955375 15.65943750 5.80492900 5.78881770 16.65910890 7.31528880 4.09511745 15.68437110 8.33167940 8.40518100 16.25814150 5.95897660 8.39264190 18.00990270 8.69491620 9.77471355 18.68752830 7.16213540 9.74361810 18.67054590 5.41021420 4.04356125 18.20579790 4.41278420 5.30205615 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2390 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) : 0.1450859E+04 (-0.4424499E+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 = 14993.37731295 -Hartree energ DENC = -20505.52393325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40114958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00562138 eigenvalues EBANDS = -1107.25063310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.85946976 eV energy without entropy = 1450.85384838 energy(sigma->0) = 1450.85759596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1219280E+04 (-0.1143231E+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 = 14993.37731295 -Hartree energ DENC = -20505.52393325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40114958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04181704 eigenvalues EBANDS = -2326.56714340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.57915511 eV energy without entropy = 231.53733807 energy(sigma->0) = 231.56521609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5949271E+03 (-0.5915445E+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 = 14993.37731295 -Hartree energ DENC = -20505.52393325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40114958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02087577 eigenvalues EBANDS = -2921.47327341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.34791617 eV energy without entropy = -363.36879194 energy(sigma->0) = -363.35487476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6875915E+02 (-0.6848858E+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 = 14993.37731295 -Hartree energ DENC = -20505.52393325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40114958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01228142 eigenvalues EBANDS = -2990.22383385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.10707095 eV energy without entropy = -432.11935237 energy(sigma->0) = -432.11116476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1516887E+01 (-0.1514354E+01) number of electron 184.0000095 magnetization augmentation part 8.3116170 magnetization Broyden mixing: rms(total) = 0.42806E+01 rms(broyden)= 0.42781E+01 rms(prec ) = 0.44412E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -20505.52393325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40114958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01229621 eigenvalues EBANDS = -2991.74073597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.62395829 eV energy without entropy = -433.63625450 energy(sigma->0) = -433.62805703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4628686E+02 (-0.1506400E+02) number of electron 184.0000089 magnetization augmentation part 6.4018348 magnetization Broyden mixing: rms(total) = 0.20950E+01 rms(broyden)= 0.20942E+01 rms(prec ) = 0.21328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -20935.68964249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.75101398 PAW double counting = 10135.31220629 -9989.83449530 entropy T*S EENTRO = 0.04895412 eigenvalues EBANDS = -2535.54415470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.33709954 eV energy without entropy = -387.38605367 energy(sigma->0) = -387.35341759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445982E+01 (-0.1285205E+01) number of electron 184.0000089 magnetization augmentation part 6.1081124 magnetization Broyden mixing: rms(total) = 0.10467E+01 rms(broyden)= 0.10464E+01 rms(prec ) = 0.10724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.2807 1.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21077.01223409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.88783150 PAW double counting = 15058.72685440 -14913.96575515 entropy T*S EENTRO = 0.05277937 eigenvalues EBANDS = -2398.19961227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89111769 eV energy without entropy = -383.94389706 energy(sigma->0) = -383.90871081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1424545E+01 (-0.2755857E+00) number of electron 184.0000089 magnetization augmentation part 6.2024916 magnetization Broyden mixing: rms(total) = 0.43805E+00 rms(broyden)= 0.43799E+00 rms(prec ) = 0.45684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 2.2486 1.0662 1.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21151.19063265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.80529160 PAW double counting = 17250.31887444 -17105.77259211 entropy T*S EENTRO = 0.01381061 eigenvalues EBANDS = -2326.26034315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46657271 eV energy without entropy = -382.48038332 energy(sigma->0) = -382.47117625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5794368E+00 (-0.7264715E-01) number of electron 184.0000088 magnetization augmentation part 6.1741340 magnetization Broyden mixing: rms(total) = 0.95923E-01 rms(broyden)= 0.95860E-01 rms(prec ) = 0.11632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.2861 1.0064 1.0064 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21234.86682913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96169442 PAW double counting = 18936.75135353 -18792.51478047 entropy T*S EENTRO = 0.01183018 eigenvalues EBANDS = -2245.84942303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.88713596 eV energy without entropy = -381.89896614 energy(sigma->0) = -381.89107935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6189898E-01 (-0.1059681E-01) number of electron 184.0000088 magnetization augmentation part 6.1619258 magnetization Broyden mixing: rms(total) = 0.68487E-01 rms(broyden)= 0.68470E-01 rms(prec ) = 0.85522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 2.1984 1.5898 1.1063 1.1063 0.9170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21258.12080659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58856996 PAW double counting = 19029.69495635 -18885.42174742 entropy T*S EENTRO = 0.01250062 eigenvalues EBANDS = -2223.19772844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82523698 eV energy without entropy = -381.83773759 energy(sigma->0) = -381.82940385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3509655E-01 (-0.2220479E-02) number of electron 184.0000088 magnetization augmentation part 6.1625801 magnetization Broyden mixing: rms(total) = 0.36198E-01 rms(broyden)= 0.36192E-01 rms(prec ) = 0.53266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 2.3189 2.3189 0.9644 0.9644 1.0856 1.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21278.52134844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91393172 PAW double counting = 19006.79493014 -18862.44155709 entropy T*S EENTRO = 0.01235088 eigenvalues EBANDS = -2203.16746619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79014042 eV energy without entropy = -381.80249131 energy(sigma->0) = -381.79425738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2060027E-01 (-0.1411451E-02) number of electron 184.0000088 magnetization augmentation part 6.1589526 magnetization Broyden mixing: rms(total) = 0.20653E-01 rms(broyden)= 0.20649E-01 rms(prec ) = 0.34345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 2.9824 2.5262 0.9568 1.1452 1.1452 1.0593 1.0593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21300.81476980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30453107 PAW double counting = 18996.87815914 -18852.47952966 entropy T*S EENTRO = 0.01208974 eigenvalues EBANDS = -2181.28903920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76954015 eV energy without entropy = -381.78162989 energy(sigma->0) = -381.77357006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1503756E-02 (-0.1778148E-02) number of electron 184.0000088 magnetization augmentation part 6.1556332 magnetization Broyden mixing: rms(total) = 0.13951E-01 rms(broyden)= 0.13945E-01 rms(prec ) = 0.21805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 3.2408 2.5030 1.3092 1.3092 1.0353 1.0353 0.9512 0.9512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21321.78364879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58199952 PAW double counting = 18968.24473150 -18823.81449041 entropy T*S EENTRO = 0.01197736 eigenvalues EBANDS = -2160.62762411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76803639 eV energy without entropy = -381.78001375 energy(sigma->0) = -381.77202884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1252535E-01 (-0.7878668E-03) number of electron 184.0000088 magnetization augmentation part 6.1550103 magnetization Broyden mixing: rms(total) = 0.10184E-01 rms(broyden)= 0.10176E-01 rms(prec ) = 0.14843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 3.8537 2.4533 1.6640 1.1342 1.1342 1.1617 1.1617 0.9540 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21333.07542364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66295119 PAW double counting = 18949.78222431 -18805.34556489 entropy T*S EENTRO = 0.01194809 eigenvalues EBANDS = -2149.43571534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78056174 eV energy without entropy = -381.79250983 energy(sigma->0) = -381.78454444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9319356E-02 (-0.2527681E-03) number of electron 184.0000088 magnetization augmentation part 6.1553028 magnetization Broyden mixing: rms(total) = 0.57614E-02 rms(broyden)= 0.57589E-02 rms(prec ) = 0.87176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7446 5.1280 2.4941 2.4941 1.0916 1.0916 0.9738 1.0080 1.0080 1.0783 1.0783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21341.53371956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72070989 PAW double counting = 18943.26948682 -18798.82728020 entropy T*S EENTRO = 0.01189015 eigenvalues EBANDS = -2141.04998675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78988110 eV energy without entropy = -381.80177125 energy(sigma->0) = -381.79384448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8800050E-02 (-0.1192933E-03) number of electron 184.0000088 magnetization augmentation part 6.1550081 magnetization Broyden mixing: rms(total) = 0.46541E-02 rms(broyden)= 0.46531E-02 rms(prec ) = 0.61029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8047 5.8402 2.7216 2.3600 1.2365 1.2365 1.3537 1.1074 1.1074 1.0137 1.0137 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21346.85856310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74389354 PAW double counting = 18943.71550174 -18799.27292364 entropy T*S EENTRO = 0.01187317 eigenvalues EBANDS = -2135.75748141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79868115 eV energy without entropy = -381.81055432 energy(sigma->0) = -381.80263887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9288752E-02 (-0.1061188E-03) number of electron 184.0000088 magnetization augmentation part 6.1550026 magnetization Broyden mixing: rms(total) = 0.42472E-02 rms(broyden)= 0.42450E-02 rms(prec ) = 0.50185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7686 6.0522 2.9609 2.3665 1.5777 1.2291 1.2291 1.1078 1.1078 0.9857 0.9857 0.8102 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21348.77680710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73520855 PAW double counting = 18947.16792356 -18802.72415387 entropy T*S EENTRO = 0.01188202 eigenvalues EBANDS = -2133.84104161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80796990 eV energy without entropy = -381.81985192 energy(sigma->0) = -381.81193058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5446803E-02 (-0.2407021E-04) number of electron 184.0000088 magnetization augmentation part 6.1546219 magnetization Broyden mixing: rms(total) = 0.30561E-02 rms(broyden)= 0.30557E-02 rms(prec ) = 0.35901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8443 6.8473 3.2846 2.2885 2.2885 1.0110 1.0110 1.2068 1.2068 0.8894 0.9330 0.9330 1.0383 1.0383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21349.57356713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73115104 PAW double counting = 18953.63496947 -18809.19232826 entropy T*S EENTRO = 0.01187151 eigenvalues EBANDS = -2133.04453189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81341671 eV energy without entropy = -381.82528822 energy(sigma->0) = -381.81737388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3787457E-02 (-0.2811525E-04) number of electron 184.0000088 magnetization augmentation part 6.1547555 magnetization Broyden mixing: rms(total) = 0.13325E-02 rms(broyden)= 0.13311E-02 rms(prec ) = 0.17807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8991 7.4145 3.8562 2.4011 2.4011 1.0130 1.0130 1.1579 1.1579 1.1545 0.9354 0.9689 0.9689 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.24640248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72649009 PAW double counting = 18957.04647859 -18812.60291233 entropy T*S EENTRO = 0.01186073 eigenvalues EBANDS = -2132.37173730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81720416 eV energy without entropy = -381.82906489 energy(sigma->0) = -381.82115774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2754791E-02 (-0.1615007E-04) number of electron 184.0000088 magnetization augmentation part 6.1547152 magnetization Broyden mixing: rms(total) = 0.11573E-02 rms(broyden)= 0.11568E-02 rms(prec ) = 0.13599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9009 7.7076 4.1647 2.4933 2.4933 1.0007 1.0007 1.1122 1.1122 1.1640 1.1640 1.1850 1.1850 1.0032 0.8639 0.8639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.46002702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72049475 PAW double counting = 18958.53905733 -18814.09549808 entropy T*S EENTRO = 0.01186634 eigenvalues EBANDS = -2132.15487083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81995895 eV energy without entropy = -381.83182529 energy(sigma->0) = -381.82391440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9125039E-03 (-0.2492851E-05) number of electron 184.0000088 magnetization augmentation part 6.1546981 magnetization Broyden mixing: rms(total) = 0.86087E-03 rms(broyden)= 0.86078E-03 rms(prec ) = 0.10017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9371 8.0087 4.4667 2.5685 2.5685 1.8885 1.0386 1.0386 1.1304 1.1304 1.1603 1.1603 1.0471 1.0471 0.8912 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.54707505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71906642 PAW double counting = 18957.67127005 -18813.22754721 entropy T*S EENTRO = 0.01186800 eigenvalues EBANDS = -2132.06747221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82087146 eV energy without entropy = -381.83273945 energy(sigma->0) = -381.82482746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7461725E-03 (-0.4536493E-05) number of electron 184.0000088 magnetization augmentation part 6.1546438 magnetization Broyden mixing: rms(total) = 0.55003E-03 rms(broyden)= 0.54947E-03 rms(prec ) = 0.63543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 8.0436 5.0484 2.6589 2.6589 2.0983 1.0567 1.0567 1.2531 1.2531 1.0792 1.0792 1.0531 1.0531 0.9498 0.9498 0.8730 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.62863315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71869994 PAW double counting = 18956.41824875 -18811.97467700 entropy T*S EENTRO = 0.01186867 eigenvalues EBANDS = -2131.98614338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82161763 eV energy without entropy = -381.83348630 energy(sigma->0) = -381.82557385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2514335E-03 (-0.4935400E-06) number of electron 184.0000088 magnetization augmentation part 6.1546437 magnetization Broyden mixing: rms(total) = 0.31364E-03 rms(broyden)= 0.31360E-03 rms(prec ) = 0.38425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9638 8.4303 5.3328 2.9847 2.5598 2.1829 1.1027 1.1027 1.1047 1.1047 1.2567 1.2567 1.0807 1.0807 0.9463 0.9418 0.9418 0.9692 0.9692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.65141415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71830610 PAW double counting = 18956.06174028 -18811.61822057 entropy T*S EENTRO = 0.01186809 eigenvalues EBANDS = -2131.96316736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82186906 eV energy without entropy = -381.83373716 energy(sigma->0) = -381.82582509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1687791E-03 (-0.9378394E-06) number of electron 184.0000088 magnetization augmentation part 6.1547162 magnetization Broyden mixing: rms(total) = 0.26991E-03 rms(broyden)= 0.26963E-03 rms(prec ) = 0.31005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9604 8.5126 5.5514 3.2766 2.5088 2.3206 1.4988 1.1040 1.1040 1.2772 1.2772 1.0208 1.0208 1.0756 1.0756 0.9967 0.9967 0.9217 0.8543 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.68055246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71821609 PAW double counting = 18955.79203356 -18811.34842513 entropy T*S EENTRO = 0.01186786 eigenvalues EBANDS = -2131.93419632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82203784 eV energy without entropy = -381.83390570 energy(sigma->0) = -381.82599380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8637183E-04 (-0.2797781E-06) number of electron 184.0000088 magnetization augmentation part 6.1546867 magnetization Broyden mixing: rms(total) = 0.12352E-03 rms(broyden)= 0.12349E-03 rms(prec ) = 0.15625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9856 8.6814 5.8477 3.6273 2.4488 2.4488 1.9955 1.1321 1.1321 1.0526 1.0526 1.2678 1.2678 1.1059 1.1059 0.9208 0.9208 0.9685 0.9685 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.71175874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71881930 PAW double counting = 18955.74101227 -18811.29753178 entropy T*S EENTRO = 0.01186838 eigenvalues EBANDS = -2131.90355220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82212421 eV energy without entropy = -381.83399260 energy(sigma->0) = -381.82608034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5034987E-04 (-0.3412979E-06) number of electron 184.0000088 magnetization augmentation part 6.1546460 magnetization Broyden mixing: rms(total) = 0.27969E-03 rms(broyden)= 0.27960E-03 rms(prec ) = 0.29394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9702 8.6563 6.1655 3.7267 2.5301 2.5301 2.1808 1.0645 1.0645 1.2999 1.2999 1.1059 1.1059 1.0690 1.0690 0.9862 0.9862 0.9177 0.8962 0.8962 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.72363626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71889073 PAW double counting = 18955.85786720 -18811.41440060 entropy T*S EENTRO = 0.01186881 eigenvalues EBANDS = -2131.89178298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82217456 eV energy without entropy = -381.83404337 energy(sigma->0) = -381.82613083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1866671E-04 (-0.9247985E-07) number of electron 184.0000088 magnetization augmentation part 6.1546474 magnetization Broyden mixing: rms(total) = 0.17063E-03 rms(broyden)= 0.17062E-03 rms(prec ) = 0.18111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9846 8.6406 6.4933 3.9969 2.5727 2.5727 2.1473 1.1250 1.1250 1.2646 1.2646 1.0446 1.0446 1.2684 1.2214 1.2214 1.0661 1.0661 0.8939 0.8939 0.9483 0.9483 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.72037521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71870023 PAW double counting = 18955.96609089 -18811.52256145 entropy T*S EENTRO = 0.01186909 eigenvalues EBANDS = -2131.89493534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82219323 eV energy without entropy = -381.83406232 energy(sigma->0) = -381.82614959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1423411E-04 (-0.2960933E-06) number of electron 184.0000088 magnetization augmentation part 6.1547016 magnetization Broyden mixing: rms(total) = 0.22007E-03 rms(broyden)= 0.21986E-03 rms(prec ) = 0.22916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9565 8.6757 6.7154 4.2018 2.7364 2.5659 1.9296 1.0584 1.0584 1.3922 1.3922 1.0192 1.0192 1.3654 1.1128 1.1128 1.1415 1.1415 0.9476 0.9476 0.9401 0.8662 0.8299 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.71483017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71844116 PAW double counting = 18955.95001589 -18811.50639507 entropy T*S EENTRO = 0.01186890 eigenvalues EBANDS = -2131.90032672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82220746 eV energy without entropy = -381.83407636 energy(sigma->0) = -381.82616376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5302460E-05 (-0.6050844E-07) number of electron 184.0000088 magnetization augmentation part 6.1547016 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14993.37731295 -Hartree energ DENC = -21350.72080837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71857618 PAW double counting = 18955.96632587 -18811.52277268 entropy T*S EENTRO = 0.01186878 eigenvalues EBANDS = -2131.89442109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82221277 eV energy without entropy = -381.83408155 energy(sigma->0) = -381.82616903 -------------------------------------------------------------------------------------------------------- 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 -57.4153 2 -57.4079 3 -57.9113 4 -57.8088 5 -57.4298 6 -57.9396 7 -92.9605 8 -93.3821 9 -92.8801 10 -92.8440 11 -92.7724 12 -93.2892 13 -93.6521 14 -93.1917 15 -92.9699 16 -92.9464 17 -79.3756 18 -79.6550 19 -80.3880 20 -80.1832 21 -79.6400 22 -79.9008 23 -80.3540 24 -80.2797 25 -71.8188 26 -72.2537 27 -71.9856 28 -72.0972 29 -72.3201 30 -72.4086 31 -41.6385 32 -41.5139 33 -43.4404 34 -41.1950 35 -41.1616 36 -41.2571 37 -41.7199 38 -41.7581 39 -41.6902 40 -44.6207 41 -44.5854 42 -39.5501 43 -39.7795 44 -39.6931 45 -39.6502 46 -39.6641 47 -39.8403 48 -42.9725 49 -42.9428 50 -42.2982 51 -44.0749 52 -41.8274 53 -41.7831 54 -43.6985 55 -41.6918 56 -41.1443 57 -41.3340 58 -41.6630 59 -41.6997 60 -41.5950 61 -44.7491 62 -44.8847 63 -39.9038 64 -39.8002 65 -39.9738 66 -39.8064 67 -39.8954 68 -39.9515 69 -43.0810 70 -43.0599 71 -43.1001 72 -43.1215 E-fermi : -4.7577 XC(G=0): -1.0261 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9848 2.00000 2 -24.9367 2.00000 3 -24.4996 2.00000 4 -24.3901 2.00000 5 -24.2215 2.00000 6 -24.1139 2.00000 7 -23.7293 2.00000 8 -23.5883 2.00000 9 -20.7764 2.00000 10 -20.5879 2.00000 11 -20.4153 2.00000 12 -20.3764 2.00000 13 -19.6230 2.00000 14 -19.4227 2.00000 15 -17.2345 2.00000 16 -17.1876 2.00000 17 -16.7828 2.00000 18 -16.6644 2.00000 19 -16.3726 2.00000 20 -16.2520 2.00000 21 -13.7393 2.00000 22 -13.5345 2.00000 23 -13.4650 2.00000 24 -13.1892 2.00000 25 -12.9065 2.00000 26 -12.8297 2.00000 27 -12.5230 2.00000 28 -12.4775 2.00000 29 -12.4157 2.00000 30 -12.3201 2.00000 31 -11.8750 2.00000 32 -11.6330 2.00000 33 -11.5247 2.00000 34 -11.4667 2.00000 35 -11.3613 2.00000 36 -11.2538 2.00000 37 -10.6096 2.00000 38 -10.2957 2.00000 39 -10.2796 2.00000 40 -10.1397 2.00000 41 -10.0060 2.00000 42 -9.8995 2.00000 43 -9.7426 2.00000 44 -9.7289 2.00000 45 -9.6949 2.00000 46 -9.5230 2.00000 47 -9.5082 2.00000 48 -9.4136 2.00000 49 -9.3688 2.00000 50 -9.3053 2.00000 51 -9.1375 2.00000 52 -9.1226 2.00000 53 -9.0922 2.00000 54 -9.0129 2.00000 55 -8.9188 2.00000 56 -8.9038 2.00000 57 -8.8127 2.00000 58 -8.7826 2.00000 59 -8.6133 2.00000 60 -8.5793 2.00000 61 -8.5300 2.00000 62 -8.4168 2.00000 63 -8.2427 2.00000 64 -8.1713 2.00000 65 -8.1247 2.00000 66 -8.0830 2.00000 67 -8.0154 2.00000 68 -7.8580 2.00000 69 -7.8294 2.00000 70 -7.7509 2.00000 71 -7.6202 2.00000 72 -7.6040 2.00000 73 -7.4191 2.00000 74 -7.3451 2.00000 75 -7.2377 2.00000 76 -7.2191 2.00000 77 -7.1746 2.00000 78 -6.9694 2.00000 79 -6.9278 2.00000 80 -6.7400 2.00000 81 -6.7334 2.00000 82 -6.6807 2.00000 83 -6.6013 2.00000 84 -6.5331 2.00000 85 -6.1735 2.00000 86 -6.0568 2.00000 87 -5.9163 2.00000 88 -5.6238 2.00000 89 -5.4803 2.00000 90 -5.4649 2.00001 91 -5.3121 2.00063 92 -4.9258 1.99936 93 -0.8044 -0.00000 94 -0.7413 -0.00000 95 -0.4449 -0.00000 96 -0.2900 -0.00000 97 -0.2127 -0.00000 98 -0.1298 -0.00000 99 -0.0543 -0.00000 100 -0.0267 -0.00000 101 0.1497 -0.00000 102 0.1826 -0.00000 103 0.2435 -0.00000 104 0.3008 -0.00000 105 0.3532 -0.00000 106 0.4080 -0.00000 107 0.4645 -0.00000 108 0.5111 -0.00000 109 0.5430 -0.00000 110 0.5778 0.00000 111 0.5956 0.00000 112 0.6802 0.00000 113 0.6871 0.00000 114 0.7115 0.00000 115 0.7605 0.00000 116 0.7815 0.00000 117 0.7952 0.00000 118 0.8370 0.00000 119 0.8420 0.00000 120 0.8543 0.00000 121 0.8878 0.00000 122 0.9123 0.00000 123 0.9613 0.00000 124 0.9897 0.00000 125 1.0170 0.00000 126 1.0758 0.00000 127 1.0861 0.00000 128 1.0970 0.00000 129 1.1497 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.171 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.002 13.524 17.983 0.001 0.004 -0.001 -0.005 -0.013 0.003 0.001 0.001 -4.307 0.002 -0.003 8.426 -0.003 0.005 0.003 0.004 0.002 -4.305 0.001 -0.003 8.423 -0.001 -0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.414 -0.004 -0.005 8.426 -0.003 0.005 -18.622 0.005 -0.010 -0.010 -0.013 -0.003 8.423 -0.001 0.005 -18.614 0.003 0.002 0.003 0.005 -0.001 8.414 -0.010 0.003 -18.598 total augmentation occupancy for first ion, spin component: 1 7.385 -3.150 0.087 0.187 -0.013 0.013 0.030 -0.002 -3.150 1.371 -0.066 -0.149 0.020 -0.007 -0.017 0.001 0.087 -0.066 1.595 -0.003 -0.008 0.138 -0.003 0.006 0.187 -0.149 -0.003 1.598 0.011 -0.003 0.134 -0.001 -0.013 0.020 -0.008 0.011 1.635 0.006 -0.001 0.127 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.134 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.006 -0.001 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4623.79947 4496.43266 5873.13280 533.84602 -544.15249 1159.50259 Hartree 6587.57904 6613.86521 8149.28458 503.90215 -462.06361 1134.03756 E(xc) -723.96999 -724.62722 -724.57796 0.13125 -0.36220 -0.09854 Local -13186.33498-13099.13668-16004.27503 -1042.73811 984.48150 -2295.63459 n-local -65.67702 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8.07428 7.43480 5.33785 -0.006283 0.025796 0.020705 9.18610 7.51891 3.95345 0.009479 0.043254 0.003141 7.43570 7.55443 3.67642 0.018032 -0.046318 0.010372 3.53531 9.21465 2.83558 -0.035523 -0.044445 -0.017151 3.86479 8.75057 4.52426 -0.014399 -0.009869 -0.020284 4.99716 8.28500 3.24031 0.006687 0.032394 -0.007018 5.42855 11.67817 1.79410 0.225900 -0.160262 0.240964 3.34557 11.60965 4.68318 0.158790 0.090856 -0.084247 11.28634 11.12316 4.18758 -0.714789 -0.099576 0.004026 11.04499 11.87378 6.48289 -0.071563 -0.116681 0.025870 14.41697 8.96178 6.00330 0.280815 -0.099174 0.090193 13.40953 8.46398 3.89808 -0.266706 0.413652 0.287813 10.45486 7.30571 6.97044 -0.136662 -0.187169 -0.042769 12.61709 7.74399 8.01737 0.123253 0.035048 -0.126302 9.63825 9.49423 8.58700 -0.311104 -0.009729 -0.109600 11.05392 9.76212 9.38399 0.203754 -0.056090 -0.054783 14.32959 11.43685 4.75763 -0.901794 -0.264750 -0.143459 12.79759 11.74236 5.13427 -2.247910 2.917076 1.706391 19.41111 12.93851 8.21668 0.098441 0.153407 0.029346 20.71364 12.76737 7.07734 -0.059865 -0.355477 -0.435862 18.05494 12.47841 4.54965 0.011038 -0.071827 0.281165 17.19933 11.94469 8.84369 0.158724 0.328465 0.928368 16.56265 10.57161 7.89824 0.116768 0.515609 0.190456 16.11791 12.19939 7.44242 -0.190223 0.365587 0.129927 17.63396 16.52108 6.66695 0.150452 -0.088709 -0.042988 17.71117 15.65398 8.19934 0.078343 -0.060581 0.078933 16.71020 15.04393 6.87889 0.211308 -0.190440 -0.036264 19.15193 15.07654 4.16599 0.026270 0.160180 0.017212 20.53324 16.17834 7.35911 0.044092 0.456383 0.505259 19.20763 8.33120 4.89187 0.051325 -0.018454 0.040775 20.08769 7.95983 7.16955 0.066207 -0.222801 -0.035574 15.65944 5.80493 5.78882 0.098837 0.102157 0.075770 16.65911 7.31529 4.09512 0.032027 -0.092204 0.206964 15.68437 8.33168 8.40518 -0.143026 0.100985 -0.088410 16.25814 5.95898 8.39264 0.077087 0.067890 -0.070782 18.00990 8.69492 9.77471 0.079190 0.210599 0.120440 18.68753 7.16214 9.74362 0.110980 -0.041567 -0.018943 18.67055 5.41021 4.04356 -0.012561 0.024038 0.006318 18.20580 4.41278 5.30206 -0.021402 -0.010664 0.007123 ----------------------------------------------------------------------------------- total drift: 0.016757 -0.030268 0.039982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.8222127674 eV energy without entropy= -381.8340815484 energy(sigma->0) = -381.82616903 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.505 0.013 2.192 2 0.672 1.506 0.017 2.195 3 0.672 1.505 0.017 2.194 4 0.670 1.475 0.013 2.159 5 0.675 1.524 0.018 2.217 6 0.671 1.491 0.017 2.178 7 0.671 0.974 0.340 1.986 8 0.674 0.969 0.325 1.968 9 0.684 0.987 0.287 1.957 10 0.680 0.975 0.239 1.894 11 0.678 0.980 0.235 1.892 12 0.665 0.952 0.330 1.948 13 0.669 0.938 0.307 1.914 14 0.672 0.963 0.277 1.912 15 0.677 0.968 0.229 1.874 16 0.679 0.972 0.230 1.881 17 1.244 2.950 0.010 4.204 18 1.241 2.980 0.006 4.226 19 1.242 2.948 0.010 4.200 20 1.246 2.943 0.010 4.199 21 1.242 2.942 0.010 4.194 22 1.236 2.982 0.005 4.222 23 1.240 2.954 0.010 4.204 24 1.245 2.951 0.011 4.207 25 0.972 2.210 0.006 3.188 26 0.964 2.236 0.014 3.215 27 0.974 2.257 0.016 3.247 28 0.974 2.182 0.006 3.162 29 0.961 2.233 0.014 3.208 30 0.964 2.234 0.014 3.212 31 0.160 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 0.162 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 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.153 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.154 45 0.148 0.001 0.000 0.148 46 0.154 0.001 0.000 0.154 47 0.151 0.001 0.000 0.152 48 0.163 0.004 0.000 0.167 49 0.161 0.004 0.000 0.165 50 0.153 0.003 0.000 0.157 51 0.184 0.006 0.000 0.191 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.168 0.002 0.000 0.171 56 0.157 0.002 0.000 0.160 57 0.163 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.160 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.159 0.006 0.000 0.165 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.150 67 0.153 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.15 55.80 3.04 91.99 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 672.686 User time (sec): 600.257 System time (sec): 72.429 Elapsed time (sec): 674.065 Maximum memory used (kb): 1290308. Average memory used (kb): N/A Minor page faults: 366287 Major page faults: 0 Voluntary context switches: 12779