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 05:51:18 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.216 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.268 0.396 0.279- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.138 0.455 0.229- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.640 0.485- 53 1.10 52 1.10 12 1.85 13 1.85 5 0.554 0.583 0.499- 55 1.10 57 1.10 56 1.11 12 1.84 6 0.594 0.776 0.484- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.270 0.490 0.286- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.170 0.535 0.247- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.447 0.473 0.355- 45 1.48 44 1.51 25 1.73 27 1.75 11 0.376 0.421 0.488- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.577 0.441- 22 1.64 21 1.66 5 1.84 4 1.85 13 0.642 0.726 0.439- 24 1.66 23 1.68 4 1.85 6 1.88 14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.570 0.321 0.363- 65 1.49 66 1.49 30 1.73 28 1.74 16 0.565 0.367 0.559- 67 1.49 68 1.50 29 1.71 28 1.78 17 0.283 0.522 0.188- 33 0.98 7 1.65 18 0.310 0.511 0.357- 9 1.65 7 1.65 19 0.194 0.562 0.153- 40 0.97 8 1.67 20 0.134 0.596 0.275- 41 0.97 8 1.67 21 0.600 0.585 0.331- 54 0.98 12 1.66 22 0.626 0.501 0.461- 14 1.64 12 1.64 23 0.638 0.715 0.329- 61 0.97 13 1.68 24 0.689 0.768 0.455- 62 0.97 13 1.66 25 0.395 0.475 0.403- 10 1.73 9 1.75 11 1.76 26 0.347 0.459 0.573- 48 1.02 49 1.02 11 1.72 27 0.461 0.558 0.350- 51 1.02 50 1.06 10 1.75 28 0.589 0.370 0.451- 14 1.74 15 1.74 16 1.78 29 0.600 0.386 0.644- 69 1.02 70 1.02 16 1.71 30 0.605 0.258 0.325- 72 1.02 71 1.02 15 1.73 31 0.205 0.498 0.386- 1 1.10 32 0.224 0.578 0.352- 1 1.10 33 0.257 0.543 0.157- 17 0.98 34 0.263 0.373 0.345- 2 1.10 35 0.300 0.377 0.253- 2 1.10 36 0.242 0.380 0.235- 2 1.10 37 0.111 0.462 0.179- 3 1.10 38 0.122 0.438 0.291- 3 1.10 39 0.160 0.415 0.206- 3 1.10 40 0.175 0.584 0.110- 19 0.97 41 0.106 0.583 0.300- 20 0.97 42 0.378 0.559 0.272- 9 1.48 43 0.361 0.598 0.424- 9 1.49 44 0.475 0.426 0.413- 10 1.51 45 0.452 0.451 0.261- 10 1.48 46 0.344 0.372 0.447- 11 1.49 47 0.416 0.388 0.526- 11 1.49 48 0.315 0.476 0.561- 26 1.02 49 0.363 0.490 0.616- 26 1.02 50 0.492 0.566 0.319- 27 1.06 51 0.463 0.579 0.412- 27 1.02 52 0.641 0.641 0.557- 4 1.10 53 0.681 0.622 0.473- 4 1.10 54 0.614 0.625 0.306- 21 0.98 55 0.553 0.576 0.572- 5 1.10 56 0.538 0.539 0.469- 5 1.11 57 0.536 0.629 0.480- 5 1.10 58 0.593 0.827 0.455- 6 1.10 59 0.596 0.782 0.557- 6 1.10 60 0.562 0.752 0.469- 6 1.10 61 0.645 0.752 0.291- 23 0.97 62 0.689 0.803 0.500- 24 0.97 63 0.646 0.418 0.336- 14 1.50 64 0.674 0.402 0.488- 14 1.49 65 0.528 0.289 0.396- 15 1.49 66 0.562 0.364 0.283- 15 1.49 67 0.527 0.417 0.566- 16 1.49 68 0.548 0.297 0.570- 16 1.50 69 0.606 0.434 0.660- 29 1.02 70 0.627 0.357 0.658- 29 1.02 71 0.629 0.270 0.281- 30 1.02 72 0.614 0.220 0.366- 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) 0.216282210 0.526684190 0.327656740 0.268330990 0.396366660 0.279485530 0.138035110 0.455370940 0.229040620 0.646818990 0.640338260 0.484668080 0.554162150 0.583408630 0.499172940 0.593984330 0.776209170 0.484304540 0.270071820 0.489550790 0.285953880 0.169612160 0.535023360 0.246819290 0.361335150 0.539245410 0.361952100 0.447480500 0.472555560 0.355321750 0.375652580 0.421358450 0.487536210 0.607907730 0.576647170 0.440646070 0.642017430 0.726326910 0.439336630 0.635027980 0.422337920 0.433640720 0.569978220 0.321302670 0.363207870 0.564679170 0.367250880 0.558516410 0.282602400 0.521647950 0.187531890 0.309806500 0.510805560 0.356954400 0.194135910 0.561599860 0.152988100 0.134170740 0.595649700 0.274543450 0.600288680 0.584559470 0.331216530 0.625712630 0.500534410 0.460842900 0.638007810 0.714724110 0.328962610 0.689213870 0.768314490 0.455179690 0.395011150 0.474977830 0.403279010 0.346612070 0.459382500 0.572844150 0.461353600 0.557649010 0.349972760 0.589360860 0.370377970 0.450961990 0.600152800 0.385930560 0.643900550 0.604662730 0.258289370 0.324827440 0.204719530 0.498116030 0.386183350 0.224278220 0.577517500 0.351640810 0.257350360 0.542885950 0.157225430 0.263091280 0.373187150 0.345131940 0.299996690 0.377179420 0.252728080 0.241520540 0.379507970 0.234727680 0.111490160 0.461780790 0.179079170 0.122459190 0.437894040 0.291356240 0.160304770 0.415360000 0.205563490 0.175454090 0.584214200 0.109625860 0.105757910 0.583263210 0.300474640 0.377750310 0.558909910 0.272372590 0.360692820 0.597771200 0.423593330 0.474847720 0.425762750 0.412653020 0.451691700 0.451192290 0.261080070 0.344326840 0.371993540 0.446913740 0.415588370 0.387528280 0.525772950 0.315141320 0.476137420 0.561149400 0.362615040 0.490243190 0.616210940 0.492493260 0.566122920 0.319129290 0.463194080 0.578837280 0.411895940 0.640522870 0.640788090 0.557172790 0.680990300 0.622458050 0.472930030 0.613665570 0.625201650 0.305908370 0.553123780 0.576144770 0.571827190 0.538483640 0.538850350 0.468840770 0.535742300 0.628835330 0.480067250 0.593188010 0.826705410 0.454937920 0.596078150 0.781866060 0.557281510 0.561769900 0.752348780 0.469415780 0.645320510 0.752377450 0.290894070 0.689473270 0.802807970 0.500386470 0.646215330 0.417674240 0.336232710 0.674199750 0.402315590 0.488205500 0.528148340 0.289430840 0.395880570 0.561709750 0.364307830 0.283494680 0.527489410 0.416508220 0.565829670 0.547511650 0.297461450 0.569783240 0.606269820 0.434462990 0.659998890 0.627075950 0.356828400 0.658256600 0.629298430 0.269629330 0.280824010 0.614168710 0.220475380 0.365867150 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) 0.21628221 0.52668419 0.32765674 0.26833099 0.39636666 0.27948553 0.13803511 0.45537094 0.22904062 0.64681899 0.64033826 0.48466808 0.55416215 0.58340863 0.49917294 0.59398433 0.77620917 0.48430454 0.27007182 0.48955079 0.28595388 0.16961216 0.53502336 0.24681929 0.36133515 0.53924541 0.36195210 0.44748050 0.47255556 0.35532175 0.37565258 0.42135845 0.48753621 0.60790773 0.57664717 0.44064607 0.64201743 0.72632691 0.43933663 0.63502798 0.42233792 0.43364072 0.56997822 0.32130267 0.36320787 0.56467917 0.36725088 0.55851641 0.28260240 0.52164795 0.18753189 0.30980650 0.51080556 0.35695440 0.19413591 0.56159986 0.15298810 0.13417074 0.59564970 0.27454345 0.60028868 0.58455947 0.33121653 0.62571263 0.50053441 0.46084290 0.63800781 0.71472411 0.32896261 0.68921387 0.76831449 0.45517969 0.39501115 0.47497783 0.40327901 0.34661207 0.45938250 0.57284415 0.46135360 0.55764901 0.34997276 0.58936086 0.37037797 0.45096199 0.60015280 0.38593056 0.64390055 0.60466273 0.25828937 0.32482744 0.20471953 0.49811603 0.38618335 0.22427822 0.57751750 0.35164081 0.25735036 0.54288595 0.15722543 0.26309128 0.37318715 0.34513194 0.29999669 0.37717942 0.25272808 0.24152054 0.37950797 0.23472768 0.11149016 0.46178079 0.17907917 0.12245919 0.43789404 0.29135624 0.16030477 0.41536000 0.20556349 0.17545409 0.58421420 0.10962586 0.10575791 0.58326321 0.30047464 0.37775031 0.55890991 0.27237259 0.36069282 0.59777120 0.42359333 0.47484772 0.42576275 0.41265302 0.45169170 0.45119229 0.26108007 0.34432684 0.37199354 0.44691374 0.41558837 0.38752828 0.52577295 0.31514132 0.47613742 0.56114940 0.36261504 0.49024319 0.61621094 0.49249326 0.56612292 0.31912929 0.46319408 0.57883728 0.41189594 0.64052287 0.64078809 0.55717279 0.68099030 0.62245805 0.47293003 0.61366557 0.62520165 0.30590837 0.55312378 0.57614477 0.57182719 0.53848364 0.53885035 0.46884077 0.53574230 0.62883533 0.48006725 0.59318801 0.82670541 0.45493792 0.59607815 0.78186606 0.55728151 0.56176990 0.75234878 0.46941578 0.64532051 0.75237745 0.29089407 0.68947327 0.80280797 0.50038647 0.64621533 0.41767424 0.33623271 0.67419975 0.40231559 0.48820550 0.52814834 0.28943084 0.39588057 0.56170975 0.36430783 0.28349468 0.52748941 0.41650822 0.56582967 0.54751165 0.29746145 0.56978324 0.60626982 0.43446299 0.65999889 0.62707595 0.35682840 0.65825660 0.62929843 0.26962933 0.28082401 0.61416871 0.22047538 0.36586715 position of ions in cartesian coordinates (Angst): 6.48846630 10.53368380 4.91485110 8.04992970 7.92733320 4.19228295 4.14105330 9.10741880 3.43560930 19.40456970 12.80676520 7.27002120 16.62486450 11.66817260 7.48759410 17.81952990 15.52418340 7.26456810 8.10215460 9.79101580 4.28930820 5.08836480 10.70046720 3.70228935 10.84005450 10.78490820 5.42928150 13.42441500 9.45111120 5.32982625 11.26957740 8.42716900 7.31304315 18.23723190 11.53294340 6.60969105 19.26052290 14.52653820 6.59004945 19.05083940 8.44675840 6.50461080 17.09934660 6.42605340 5.44811805 16.94037510 7.34501760 8.37774615 8.47807200 10.43295900 2.81297835 9.29419500 10.21611120 5.35431600 5.82407730 11.23199720 2.29482150 4.02512220 11.91299400 4.11815175 18.00866040 11.69118940 4.96824795 18.77137890 10.01068820 6.91264350 19.14023430 14.29448220 4.93443915 20.67641610 15.36628980 6.82769535 11.85033450 9.49955660 6.04918515 10.39836210 9.18765000 8.59266225 13.84060800 11.15298020 5.24959140 17.68082580 7.40755940 6.76442985 18.00458400 7.71861120 9.65850825 18.13988190 5.16578740 4.87241160 6.14158590 9.96232060 5.79275025 6.72834660 11.55035000 5.27461215 7.72051080 10.85771900 2.35838145 7.89273840 7.46374300 5.17697910 8.99990070 7.54358840 3.79092120 7.24561620 7.59015940 3.52091520 3.34470480 9.23561580 2.68618755 3.67377570 8.75788080 4.37034360 4.80914310 8.30720000 3.08345235 5.26362270 11.68428400 1.64438790 3.17273730 11.66526420 4.50711960 11.33250930 11.17819820 4.08558885 10.82078460 11.95542400 6.35389995 14.24543160 8.51525500 6.18979530 13.55075100 9.02384580 3.91620105 10.32980520 7.43987080 6.70370610 12.46765110 7.75056560 7.88659425 9.45423960 9.52274840 8.41724100 10.87845120 9.80486380 9.24316410 14.77479780 11.32245840 4.78693935 13.89582240 11.57674560 6.17843910 19.21568610 12.81576180 8.35759185 20.42970900 12.44916100 7.09395045 18.40996710 12.50403300 4.58862555 16.59371340 11.52289540 8.57740785 16.15450920 10.77700700 7.03261155 16.07226900 12.57670660 7.20100875 17.79564030 16.53410820 6.82406880 17.88234450 15.63732120 8.35922265 16.85309700 15.04697560 7.04123670 19.35961530 15.04754900 4.36341105 20.68419810 16.05615940 7.50579705 19.38645990 8.35348480 5.04349065 20.22599250 8.04631180 7.32308250 15.84445020 5.78861680 5.93820855 16.85129250 7.28615660 4.25242020 15.82468230 8.33016440 8.48744505 16.42534950 5.94922900 8.54674860 18.18809460 8.68925980 9.89998335 18.81227850 7.13656800 9.87384900 18.87895290 5.39258660 4.21236015 18.42506130 4.40950760 5.48800725 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2388 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448620E+04 (-0.4422787E+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 = 14829.41017835 -Hartree energ DENC = -20346.51017917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11149658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02590224 eigenvalues EBANDS = -1104.26704608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.62030411 eV energy without entropy = 1448.59440187 energy(sigma->0) = 1448.61167003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218045E+04 (-0.1141514E+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 = 14829.41017835 -Hartree energ DENC = -20346.51017917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11149658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05999017 eigenvalues EBANDS = -2322.34579138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.57564674 eV energy without entropy = 230.51565657 energy(sigma->0) = 230.55565002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5919450E+03 (-0.5886987E+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 = 14829.41017835 -Hartree energ DENC = -20346.51017917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11149658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02320152 eigenvalues EBANDS = -2914.25402597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.36937650 eV energy without entropy = -361.39257802 energy(sigma->0) = -361.37711034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7150382E+02 (-0.7125400E+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 = 14829.41017835 -Hartree energ DENC = -20346.51017917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11149658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03730776 eigenvalues EBANDS = -2985.77195475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.87319904 eV energy without entropy = -432.91050680 energy(sigma->0) = -432.88563496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1654805E+01 (-0.1651879E+01) number of electron 183.9999944 magnetization augmentation part 8.2671430 magnetization Broyden mixing: rms(total) = 0.42616E+01 rms(broyden)= 0.42592E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -20346.51017917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11149658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03796593 eigenvalues EBANDS = -2987.42741808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52800420 eV energy without entropy = -434.56597013 energy(sigma->0) = -434.54065951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579851E+02 (-0.1473878E+02) number of electron 183.9999955 magnetization augmentation part 6.3743617 magnetization Broyden mixing: rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -20774.54827484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34207013 PAW double counting = 10139.67104751 -9994.17241545 entropy T*S EENTRO = 0.03199639 eigenvalues EBANDS = -2533.70580556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.72949788 eV energy without entropy = -388.76149427 energy(sigma->0) = -388.74016334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462392E+01 (-0.1306230E+01) number of electron 183.9999957 magnetization augmentation part 6.0856247 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.2915 1.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -20917.41462720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52095827 PAW double counting = 15054.33337964 -14909.55468383 entropy T*S EENTRO = 0.02001525 eigenvalues EBANDS = -2394.82403199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.26710591 eV energy without entropy = -385.28712116 energy(sigma->0) = -385.27377766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1454604E+01 (-0.1933760E+00) number of electron 183.9999956 magnetization augmentation part 6.1801361 magnetization Broyden mixing: rms(total) = 0.42484E+00 rms(broyden)= 0.42479E+00 rms(prec ) = 0.44374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 2.2877 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -20991.21696063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50260801 PAW double counting = 17299.12569809 -17154.55739793 entropy T*S EENTRO = 0.02702764 eigenvalues EBANDS = -2323.34536101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.81250188 eV energy without entropy = -383.83952952 energy(sigma->0) = -383.82151109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5583245E+00 (-0.7818633E-01) number of electron 183.9999956 magnetization augmentation part 6.1538635 magnetization Broyden mixing: rms(total) = 0.10557E+00 rms(broyden)= 0.10541E+00 rms(prec ) = 0.12616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.3228 1.0593 1.0593 0.8615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21075.32742735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.66100083 PAW double counting = 18997.52680995 -18853.25971798 entropy T*S EENTRO = 0.03401712 eigenvalues EBANDS = -2242.54074384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25417734 eV energy without entropy = -383.28819446 energy(sigma->0) = -383.26551638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5660143E-01 (-0.2096524E-01) number of electron 183.9999956 magnetization augmentation part 6.1414171 magnetization Broyden mixing: rms(total) = 0.88645E-01 rms(broyden)= 0.88479E-01 rms(prec ) = 0.10691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 2.2496 1.4044 1.0460 1.0460 0.5376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21093.45312758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15691771 PAW double counting = 19068.04828607 -18923.75638843 entropy T*S EENTRO = 0.04046269 eigenvalues EBANDS = -2224.88561033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19757592 eV energy without entropy = -383.23803861 energy(sigma->0) = -383.21106348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2597023E-01 (-0.2157072E-01) number of electron 183.9999956 magnetization augmentation part 6.1405352 magnetization Broyden mixing: rms(total) = 0.78460E-01 rms(broyden)= 0.78240E-01 rms(prec ) = 0.94463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 2.0379 2.0379 1.1386 1.1386 0.8947 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21108.09917215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37972624 PAW double counting = 19047.65126291 -18903.29951508 entropy T*S EENTRO = 0.04763553 eigenvalues EBANDS = -2210.50342707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17160568 eV energy without entropy = -383.21924121 energy(sigma->0) = -383.18748419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3063769E-01 (-0.1187476E-01) number of electron 183.9999957 magnetization augmentation part 6.1420387 magnetization Broyden mixing: rms(total) = 0.54295E-01 rms(broyden)= 0.54090E-01 rms(prec ) = 0.66080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.2380 2.2380 1.1284 1.1284 0.8550 0.6206 0.3563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21126.76397543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69006079 PAW double counting = 19047.97484356 -18903.56382386 entropy T*S EENTRO = 0.04726175 eigenvalues EBANDS = -2192.17721875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14096799 eV energy without entropy = -383.18822975 energy(sigma->0) = -383.15672191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8914042E-02 (-0.2050903E-02) number of electron 183.9999956 magnetization augmentation part 6.1382352 magnetization Broyden mixing: rms(total) = 0.33377E-01 rms(broyden)= 0.33318E-01 rms(prec ) = 0.45217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 2.5770 2.5770 1.1128 1.1128 0.9289 0.7639 0.4337 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21136.80762700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85731053 PAW double counting = 19046.46118380 -18902.03234160 entropy T*S EENTRO = 0.04851654 eigenvalues EBANDS = -2182.31098018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13205395 eV energy without entropy = -383.18057050 energy(sigma->0) = -383.14822613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4882233E-02 (-0.1281410E-02) number of electron 183.9999956 magnetization augmentation part 6.1377440 magnetization Broyden mixing: rms(total) = 0.28198E-01 rms(broyden)= 0.28140E-01 rms(prec ) = 0.36395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 2.7501 2.7501 1.0828 1.0828 1.0582 1.0582 0.8615 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21151.51036001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07490179 PAW double counting = 19033.07825928 -18888.62359578 entropy T*S EENTRO = 0.05051269 eigenvalues EBANDS = -2167.84877363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12717172 eV energy without entropy = -383.17768441 energy(sigma->0) = -383.14400928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4665696E-02 (-0.8671509E-03) number of electron 183.9999956 magnetization augmentation part 6.1337783 magnetization Broyden mixing: rms(total) = 0.16345E-01 rms(broyden)= 0.16289E-01 rms(prec ) = 0.22955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 3.2562 2.5294 1.2953 1.2953 0.9515 0.9515 1.0823 0.8364 0.3699 0.3699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21161.98660977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18616511 PAW double counting = 19012.13321143 -18867.66984855 entropy T*S EENTRO = 0.05203424 eigenvalues EBANDS = -2157.49867383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13183741 eV energy without entropy = -383.18387165 energy(sigma->0) = -383.14918216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8835945E-02 (-0.4227357E-03) number of electron 183.9999956 magnetization augmentation part 6.1334129 magnetization Broyden mixing: rms(total) = 0.14551E-01 rms(broyden)= 0.14534E-01 rms(prec ) = 0.18551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 3.3435 2.5445 1.4073 1.4073 0.8923 0.8923 0.9841 0.9841 0.5829 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21170.57752299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25905652 PAW double counting = 19000.12812708 -18855.65955499 entropy T*S EENTRO = 0.05084945 eigenvalues EBANDS = -2148.99351238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14067336 eV energy without entropy = -383.19152281 energy(sigma->0) = -383.15762318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4648412E-02 (-0.1736424E-03) number of electron 183.9999956 magnetization augmentation part 6.1341505 magnetization Broyden mixing: rms(total) = 0.97002E-02 rms(broyden)= 0.96905E-02 rms(prec ) = 0.13456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 3.8342 2.5249 1.9683 0.9528 0.9528 1.1285 1.1285 1.0523 0.6548 0.6548 0.3712 0.3712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21173.58476406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27535800 PAW double counting = 18996.12265515 -18851.65266091 entropy T*S EENTRO = 0.05152833 eigenvalues EBANDS = -2146.00932223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14532177 eV energy without entropy = -383.19685010 energy(sigma->0) = -383.16249788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8696260E-02 (-0.1429174E-03) number of electron 183.9999956 magnetization augmentation part 6.1334870 magnetization Broyden mixing: rms(total) = 0.73035E-02 rms(broyden)= 0.73017E-02 rms(prec ) = 0.96686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 4.4895 2.5091 1.9930 1.4403 1.1706 1.1706 0.9690 0.9690 0.9455 0.6395 0.6395 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21179.58668467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31271069 PAW double counting = 18992.30497724 -18847.83299350 entropy T*S EENTRO = 0.05122058 eigenvalues EBANDS = -2140.05513232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15401803 eV energy without entropy = -383.20523861 energy(sigma->0) = -383.17109156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7349359E-02 (-0.8507906E-04) number of electron 183.9999956 magnetization augmentation part 6.1334233 magnetization Broyden mixing: rms(total) = 0.46256E-02 rms(broyden)= 0.46184E-02 rms(prec ) = 0.62536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 5.4933 2.4985 2.4133 1.3929 1.3069 1.3069 0.9846 0.9846 0.9815 0.9815 0.6445 0.6445 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21183.19590401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32732677 PAW double counting = 18992.17188257 -18847.69753547 entropy T*S EENTRO = 0.05140945 eigenvalues EBANDS = -2136.47043064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16136739 eV energy without entropy = -383.21277684 energy(sigma->0) = -383.17850387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8303066E-02 (-0.7635287E-04) number of electron 183.9999956 magnetization augmentation part 6.1338970 magnetization Broyden mixing: rms(total) = 0.48376E-02 rms(broyden)= 0.48240E-02 rms(prec ) = 0.57008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 6.2121 2.7293 2.3808 1.5506 1.5506 0.9689 0.9689 1.0820 1.0820 1.0471 0.7370 0.7370 0.3713 0.3713 0.5710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21185.99663145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32688994 PAW double counting = 18992.15254011 -18847.67588715 entropy T*S EENTRO = 0.05136546 eigenvalues EBANDS = -2133.67983131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16967046 eV energy without entropy = -383.22103592 energy(sigma->0) = -383.18679228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3828849E-02 (-0.2680109E-04) number of electron 183.9999956 magnetization augmentation part 6.1337286 magnetization Broyden mixing: rms(total) = 0.25447E-02 rms(broyden)= 0.25401E-02 rms(prec ) = 0.31383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 6.4976 3.0702 2.4193 1.9155 1.2293 1.2293 1.0556 1.0556 1.0143 1.0143 0.8500 0.8500 0.7444 0.3713 0.3713 0.5906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21186.91457496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32503393 PAW double counting = 18993.07614406 -18848.59932090 entropy T*S EENTRO = 0.05133365 eigenvalues EBANDS = -2132.76399905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17349931 eV energy without entropy = -383.22483296 energy(sigma->0) = -383.19061052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3394371E-02 (-0.2024738E-04) number of electron 183.9999956 magnetization augmentation part 6.1333892 magnetization Broyden mixing: rms(total) = 0.21986E-02 rms(broyden)= 0.21912E-02 rms(prec ) = 0.25917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 6.9909 3.2946 2.4163 1.8945 1.8945 1.1191 1.1191 1.1562 0.9087 0.9087 0.9288 0.9288 0.8086 0.3713 0.3713 0.6386 0.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.43113655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32356039 PAW double counting = 18996.98174568 -18852.50580711 entropy T*S EENTRO = 0.05160850 eigenvalues EBANDS = -2132.24874853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17689368 eV energy without entropy = -383.22850218 energy(sigma->0) = -383.19409651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1821783E-02 (-0.8381663E-05) number of electron 183.9999956 magnetization augmentation part 6.1333434 magnetization Broyden mixing: rms(total) = 0.15239E-02 rms(broyden)= 0.15218E-02 rms(prec ) = 0.17749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 7.4172 3.6958 2.3286 2.0680 2.0680 1.1629 1.1339 1.1339 0.9170 0.9170 0.9924 0.9924 0.3713 0.3713 0.8782 0.7238 0.7238 0.6256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.73260380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32054975 PAW double counting = 18997.24852618 -18852.77247891 entropy T*S EENTRO = 0.05146381 eigenvalues EBANDS = -2131.94605645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17871546 eV energy without entropy = -383.23017927 energy(sigma->0) = -383.19587006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1448970E-02 (-0.7424229E-05) number of electron 183.9999956 magnetization augmentation part 6.1334426 magnetization Broyden mixing: rms(total) = 0.62436E-03 rms(broyden)= 0.62291E-03 rms(prec ) = 0.81586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6284 7.7633 4.1730 2.4444 2.4444 1.6688 1.6688 1.1314 1.1314 1.0677 1.0677 0.9388 0.9388 0.9327 0.3713 0.3713 0.7479 0.7479 0.7025 0.6281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.84721745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31667488 PAW double counting = 18997.68275650 -18853.20640567 entropy T*S EENTRO = 0.05145495 eigenvalues EBANDS = -2131.82931159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18016443 eV energy without entropy = -383.23161938 energy(sigma->0) = -383.19731608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6755423E-03 (-0.2559549E-05) number of electron 183.9999956 magnetization augmentation part 6.1334118 magnetization Broyden mixing: rms(total) = 0.56006E-03 rms(broyden)= 0.55972E-03 rms(prec ) = 0.67187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6403 8.0548 4.4971 2.5824 2.5824 1.7040 1.7040 1.1272 1.1272 0.9179 0.9179 1.0170 1.0170 0.8739 0.8739 0.9027 0.8700 0.3713 0.3713 0.6473 0.6473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.91436280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31528072 PAW double counting = 18997.47210221 -18852.99577949 entropy T*S EENTRO = 0.05145133 eigenvalues EBANDS = -2131.76141590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18083997 eV energy without entropy = -383.23229131 energy(sigma->0) = -383.19799042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3552066E-03 (-0.8853775E-06) number of electron 183.9999956 magnetization augmentation part 6.1334150 magnetization Broyden mixing: rms(total) = 0.51450E-03 rms(broyden)= 0.51386E-03 rms(prec ) = 0.58839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6984 8.3172 5.1100 2.6219 2.6219 1.9354 1.9354 1.1094 1.1094 1.2120 1.2120 0.9312 0.9312 1.0591 1.0068 0.8899 0.8899 0.3713 0.3713 0.7023 0.7023 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.94314032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31468621 PAW double counting = 18997.14157062 -18852.66522373 entropy T*S EENTRO = 0.05143469 eigenvalues EBANDS = -2131.73240660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18119518 eV energy without entropy = -383.23262987 energy(sigma->0) = -383.19834008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2516152E-03 (-0.1376248E-05) number of electron 183.9999956 magnetization augmentation part 6.1334031 magnetization Broyden mixing: rms(total) = 0.28272E-03 rms(broyden)= 0.28178E-03 rms(prec ) = 0.32965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6831 8.2960 5.2625 2.6482 2.6482 2.2145 2.2145 1.0660 1.0660 1.1284 1.1284 0.9358 0.9358 1.0488 1.0488 0.8986 0.8986 0.3713 0.3713 0.8214 0.7009 0.7009 0.6235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.97308018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31477818 PAW double counting = 18997.25232737 -18852.77605663 entropy T*S EENTRO = 0.05145417 eigenvalues EBANDS = -2131.70275364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18144680 eV energy without entropy = -383.23290096 energy(sigma->0) = -383.19859818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9218499E-04 (-0.2879078E-06) number of electron 183.9999956 magnetization augmentation part 6.1333906 magnetization Broyden mixing: rms(total) = 0.28499E-03 rms(broyden)= 0.28490E-03 rms(prec ) = 0.31481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7049 8.4906 5.6209 3.0323 2.5717 2.0639 2.0639 1.4570 1.1242 1.1242 1.0936 1.0936 0.9231 0.9231 1.0873 1.0873 0.3713 0.3713 0.9161 0.8766 0.8766 0.7082 0.7082 0.6273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.98971589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31504375 PAW double counting = 18997.08038352 -18852.60415572 entropy T*S EENTRO = 0.05145675 eigenvalues EBANDS = -2131.68643534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18153898 eV energy without entropy = -383.23299573 energy(sigma->0) = -383.19869123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4841500E-04 (-0.2019125E-06) number of electron 183.9999956 magnetization augmentation part 6.1333815 magnetization Broyden mixing: rms(total) = 0.14509E-03 rms(broyden)= 0.14484E-03 rms(prec ) = 0.16806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7281 8.5474 6.0432 3.3549 2.4010 2.4010 2.1732 1.5806 1.1054 1.1054 0.3713 0.3713 0.9101 0.9101 1.0589 1.0589 1.0925 1.0925 1.0630 0.9125 0.9125 0.9770 0.7023 0.7023 0.6266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21187.99588764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31496101 PAW double counting = 18996.98365140 -18852.50742868 entropy T*S EENTRO = 0.05144264 eigenvalues EBANDS = -2131.68021007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18158740 eV energy without entropy = -383.23303003 energy(sigma->0) = -383.19873494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3599976E-04 (-0.1395540E-06) number of electron 183.9999956 magnetization augmentation part 6.1333937 magnetization Broyden mixing: rms(total) = 0.10581E-03 rms(broyden)= 0.10566E-03 rms(prec ) = 0.11867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7431 8.7272 6.2990 3.8122 2.5231 2.5231 1.8216 1.8216 1.0870 1.0870 1.1030 1.1030 1.1693 1.1693 0.9255 0.9255 1.1534 0.3713 0.3713 0.9145 0.9145 0.9037 0.6271 0.8155 0.7047 0.7047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21188.00087954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31488885 PAW double counting = 18997.00700924 -18852.53076594 entropy T*S EENTRO = 0.05144454 eigenvalues EBANDS = -2131.67520450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18162339 eV energy without entropy = -383.23306793 energy(sigma->0) = -383.19877157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1410233E-04 (-0.5687537E-07) number of electron 183.9999956 magnetization augmentation part 6.1333970 magnetization Broyden mixing: rms(total) = 0.99921E-04 rms(broyden)= 0.99828E-04 rms(prec ) = 0.10989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7667 8.7892 6.5157 4.1671 2.5192 2.1310 1.9324 1.9324 1.8835 1.2067 1.2067 1.1417 1.1417 1.1646 1.1646 0.9227 0.9227 0.3713 0.3713 0.9765 0.8832 0.8832 0.8377 0.8377 0.7019 0.7019 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21188.00522593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31484469 PAW double counting = 18996.96547463 -18852.48921308 entropy T*S EENTRO = 0.05143925 eigenvalues EBANDS = -2131.67084100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18163750 eV energy without entropy = -383.23307675 energy(sigma->0) = -383.19878391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1272385E-04 (-0.6995940E-07) number of electron 183.9999956 magnetization augmentation part 6.1334049 magnetization Broyden mixing: rms(total) = 0.96798E-04 rms(broyden)= 0.96740E-04 rms(prec ) = 0.10275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7713 8.8460 6.7499 4.4961 2.6672 2.2756 2.2756 2.2619 1.1549 1.1549 1.3064 1.0995 1.0995 1.1675 1.1675 0.9364 0.9364 0.3713 0.3713 0.9040 0.9040 0.9786 0.9786 0.8441 0.8441 0.6270 0.7033 0.7033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21188.00883815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31481870 PAW double counting = 18996.98775581 -18852.51146931 entropy T*S EENTRO = 0.05144094 eigenvalues EBANDS = -2131.66724216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18165022 eV energy without entropy = -383.23309116 energy(sigma->0) = -383.19879720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5189353E-05 (-0.2667029E-07) number of electron 183.9999956 magnetization augmentation part 6.1334049 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14829.41017835 -Hartree energ DENC = -21188.01140266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31485633 PAW double counting = 18996.99196272 -18852.51569759 entropy T*S EENTRO = 0.05144266 eigenvalues EBANDS = -2131.66470082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18165541 eV energy without entropy = -383.23309807 energy(sigma->0) = -383.19880296 -------------------------------------------------------------------------------------------------------- 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 -57.5356 2 -57.3834 3 -57.9464 4 -57.6346 5 -57.5233 6 -58.0578 7 -93.0051 8 -93.4788 9 -92.9508 10 -92.7319 11 -92.7854 12 -93.1311 13 -93.6044 14 -93.1733 15 -92.8183 16 -92.8411 17 -79.3168 18 -79.6135 19 -80.4065 20 -80.2134 21 -79.5744 22 -79.8713 23 -80.5135 24 -80.2928 25 -71.9505 26 -72.2817 27 -72.0862 28 -71.9912 29 -72.2249 30 -72.3603 31 -41.6663 32 -41.5677 33 -43.3682 34 -41.1854 35 -41.1424 36 -41.2441 37 -41.7450 38 -41.7800 39 -41.7119 40 -44.7265 41 -44.6619 42 -39.6252 43 -39.7196 44 -39.6532 45 -39.8118 46 -39.6817 47 -39.8248 48 -42.9648 49 -42.9846 50 -42.3638 51 -42.7289 52 -41.8293 53 -41.7408 54 -43.5766 55 -41.4357 56 -41.3638 57 -41.4606 58 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-5.8019 2.00046 89 -5.4647 2.06892 90 -5.4490 2.06186 91 -5.3930 1.97490 92 -5.3680 1.89381 93 -0.8345 -0.00000 94 -0.7446 -0.00000 95 -0.4073 -0.00000 96 -0.3083 -0.00000 97 -0.2070 -0.00000 98 -0.1067 -0.00000 99 -0.0307 -0.00000 100 -0.0148 -0.00000 101 0.1621 0.00000 102 0.2384 0.00000 103 0.2430 0.00000 104 0.3385 0.00000 105 0.3894 0.00000 106 0.4051 0.00000 107 0.5116 0.00000 108 0.5364 0.00000 109 0.5473 0.00000 110 0.6136 0.00000 111 0.6346 0.00000 112 0.6705 0.00000 113 0.6985 0.00000 114 0.7112 0.00000 115 0.7677 0.00000 116 0.7938 0.00000 117 0.8060 0.00000 118 0.8275 0.00000 119 0.8461 0.00000 120 0.8768 0.00000 121 0.9077 0.00000 122 0.9219 0.00000 123 0.9678 0.00000 124 1.0488 0.00000 125 1.0736 0.00000 126 1.0840 0.00000 127 1.1123 0.00000 128 1.1299 0.00000 129 1.1522 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 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.994 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010 -0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003 0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630 total augmentation occupancy for first ion, spin component: 1 7.260 -3.077 0.099 0.200 -0.036 0.015 0.031 -0.006 -3.077 1.332 -0.075 -0.158 0.036 -0.008 -0.017 0.004 0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.036 0.036 -0.005 0.002 1.604 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 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 4831.37551 4330.64972 5667.37213 648.48110 -473.47354 1248.25881 Hartree 6808.65991 6452.81674 7926.53940 571.64182 -407.37525 1217.07417 E(xc) -723.85187 -724.21031 -724.08157 0.17549 -0.32628 -0.13546 Local -13628.14647-12773.24797-15565.54913 -1217.27380 861.21169 -2468.73222 n-local -64.88634 -61.35958 -62.85573 -0.82526 0.84057 -1.90621 augment 10.79303 10.11847 9.96408 -0.27044 1.34670 -0.01535 Kinetic 2746.03114 2741.68573 2723.90511 -0.45509 18.41148 7.28429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.2623440 -10.7844426 -11.9429582 1.4738336 0.6353742 1.8280195 in kB -1.2928403 -1.9198433 -2.1260819 0.2623714 0.1131091 0.3254235 external PRESSURE = -1.7795885 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.312E+02 -.107E+03 -.101E+03 0.298E+02 0.103E+03 -.115E+01 0.133E+01 0.328E+01 -.444E-05 -.183E-04 0.696E-04 0.605E+02 0.184E+03 0.271E+02 -.601E+02 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-.288E+02 -.573E+02 -.569E+02 0.301E+02 0.641E+02 0.587E+02 -.123E+01 -.686E+01 -.178E+01 -.222E-04 -.115E-03 -.211E-04 -.766E+02 0.576E+02 -.462E+02 0.822E+02 -.617E+02 0.478E+02 -.562E+01 0.412E+01 -.159E+01 -.895E-04 0.618E-04 -.330E-04 -.711E+02 0.116E+02 0.650E+02 0.763E+02 -.101E+02 -.698E+02 -.517E+01 -.158E+01 0.477E+01 0.388E-04 0.283E-04 -.834E-05 -.357E+02 0.839E+02 -.327E+02 0.377E+02 -.894E+02 0.370E+02 -.195E+01 0.543E+01 -.432E+01 0.142E-04 -.793E-05 0.391E-04 ----------------------------------------------------------------------------------------------- 0.322E+02 -.517E+02 -.328E+02 0.213E-12 -.199E-12 -.121E-12 -.323E+02 0.517E+02 0.328E+02 0.910E-05 -.121E-02 0.146E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.48847 10.53368 4.91485 -0.017921 -0.012879 -0.007099 8.04993 7.92733 4.19228 -0.022427 -0.012367 -0.000229 4.14105 9.10742 3.43561 -0.004249 -0.001414 -0.009580 19.40457 12.80677 7.27002 0.169916 0.012347 0.045987 16.62486 11.66817 7.48759 -0.437117 -0.392912 -0.283513 17.81953 15.52418 7.26457 0.024302 -0.028872 -0.019994 8.10215 9.79102 4.28931 0.082031 0.021422 0.039094 5.08836 10.70047 3.70229 0.006571 -0.016495 0.028345 10.84005 10.78491 5.42928 -0.104567 -0.006328 -0.092108 13.42441 9.45111 5.32983 0.337957 0.373268 0.334292 11.26958 8.42717 7.31304 -0.034416 -0.057729 -0.180438 18.23723 11.53294 6.60969 -0.028153 0.067979 -0.194365 19.26052 14.52654 6.59005 0.030168 0.017379 0.006693 19.05084 8.44676 6.50461 0.032061 -0.051294 -0.230793 17.09935 6.42605 5.44812 -0.125930 -0.065558 -0.283798 16.94038 7.34502 8.37775 -0.094808 -0.201765 -0.350198 8.47807 10.43296 2.81298 -0.012552 0.006568 -0.020630 9.29420 10.21611 5.35432 -0.171111 -0.006810 0.007134 5.82408 11.23200 2.29482 -0.032578 0.005485 -0.029769 4.02512 11.91299 4.11815 -0.063504 0.056100 0.013394 18.00866 11.69119 4.96825 0.063150 0.044585 0.191389 18.77138 10.01069 6.91264 0.125950 -0.024653 0.075937 19.14023 14.29448 4.93444 0.006303 0.028426 0.024318 20.67642 15.36629 6.82770 0.061670 0.081306 -0.066601 11.85033 9.49956 6.04919 -0.168675 -0.109753 -0.027545 10.39836 9.18765 8.59266 0.033729 0.000221 -0.023590 13.84061 11.15298 5.24959 1.487356 -0.246779 -0.266969 17.68083 7.40756 6.76443 0.057325 0.220329 0.431465 18.00458 7.71861 9.65851 0.254732 0.058493 0.250205 18.13988 5.16579 4.87241 -0.072724 0.102794 0.042564 6.14159 9.96232 5.79275 -0.002906 0.004272 0.011568 6.72835 11.55035 5.27461 -0.008149 -0.007828 -0.004669 7.72051 10.85772 2.35838 0.006375 -0.016035 0.006993 7.89274 7.46374 5.17698 -0.006323 0.002920 0.025878 8.99990 7.54359 3.79092 0.006741 0.007972 -0.009378 7.24562 7.59016 3.52092 -0.002270 -0.017404 -0.010158 3.34470 9.23562 2.68619 0.004024 -0.010429 -0.001732 3.67378 8.75788 4.37034 0.004884 0.005086 -0.011754 4.80914 8.30720 3.08345 -0.006492 -0.005491 -0.007610 5.26362 11.68428 1.64439 0.006902 0.001191 -0.001414 3.17274 11.66526 4.50712 0.016591 -0.012855 -0.006462 11.33251 11.17820 4.08559 -0.100580 -0.006839 -0.051838 10.82078 11.95542 6.35390 0.012078 0.000594 0.017132 14.24543 8.51525 6.18980 -0.039627 0.164709 -0.169164 13.55075 9.02385 3.91620 -0.162089 -0.231783 -0.178807 10.32981 7.43987 6.70371 -0.000202 -0.015433 0.082460 12.46765 7.75057 7.88659 -0.021637 0.018167 0.014532 9.45424 9.52275 8.41724 -0.039535 0.002637 -0.001868 10.87845 9.80486 9.24316 0.017661 0.010940 0.026114 14.77480 11.32246 4.78694 -1.079527 -0.016094 0.377518 13.89582 11.57675 6.17844 0.030716 0.118699 0.030282 19.21569 12.81576 8.35759 0.198020 0.062108 0.006767 20.42971 12.44916 7.09395 0.176221 0.120122 0.076886 18.40997 12.50403 4.58863 -0.096149 -0.070444 0.095801 16.59371 11.52290 8.57741 0.207846 0.100527 -0.090518 16.15451 10.77701 7.03261 -0.594820 0.183395 0.184158 16.07227 12.57671 7.20101 -0.071454 -0.144135 0.073014 17.79564 16.53411 6.82407 0.017294 -0.029169 0.003337 17.88234 15.63732 8.35922 0.017836 -0.008187 -0.024704 16.85310 15.04698 7.04124 0.029009 -0.019253 -0.010794 19.35962 15.04755 4.36341 -0.000942 0.006252 -0.017948 20.68420 16.05616 7.50580 0.010169 0.076983 0.049117 19.38646 8.35348 5.04349 -0.000145 -0.029980 0.105794 20.22599 8.04631 7.32308 0.038499 -0.090014 0.029536 15.84445 5.78862 5.93821 0.001554 -0.015715 0.005823 16.85129 7.28616 4.25242 0.010264 -0.038660 0.037624 15.82468 8.33016 8.48745 0.015341 0.002060 -0.035307 16.42535 5.94923 8.54675 0.034899 0.086034 -0.011257 18.18809 8.68926 9.89998 -0.004757 -0.025135 0.006791 18.81228 7.13657 9.87385 -0.070589 0.044790 -0.028046 18.87895 5.39259 4.21236 0.034242 0.000101 -0.031657 18.42506 4.40951 5.48801 0.028535 -0.069767 0.034361 ----------------------------------------------------------------------------------- total drift: -0.010831 -0.011622 -0.007424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1816554104 eV energy without entropy= -383.2330980706 energy(sigma->0) = -383.19880296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.673 1.507 0.013 2.193 5 0.673 1.514 0.017 2.204 6 0.671 1.502 0.017 2.190 7 0.667 0.961 0.334 1.962 8 0.672 0.960 0.319 1.952 9 0.679 0.963 0.268 1.911 10 0.683 0.984 0.233 1.900 11 0.679 0.981 0.235 1.894 12 0.668 0.977 0.346 1.992 13 0.672 0.960 0.319 1.951 14 0.673 0.965 0.275 1.913 15 0.679 0.983 0.238 1.900 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.943 0.010 4.197 22 1.233 2.983 0.004 4.221 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.202 25 0.974 2.200 0.006 3.180 26 0.964 2.233 0.014 3.212 27 0.981 2.182 0.015 3.178 28 0.975 2.192 0.006 3.173 29 0.960 2.247 0.014 3.221 30 0.965 2.231 0.014 3.210 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 0.150 0.001 0.000 0.150 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.152 0.003 0.000 0.156 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.160 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.78 3.05 91.94 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 699.451 User time (sec): 620.083 System time (sec): 79.368 Elapsed time (sec): 701.688 Maximum memory used (kb): 1301684. Average memory used (kb): N/A Minor page faults: 461279 Major page faults: 0 Voluntary context switches: 13212