vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:10:19 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.530 0.544 0.461- 5 1.10 57 0.536 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212876380 0.527289450 0.322446350 0.264843680 0.397122280 0.273603120 0.134648630 0.456048000 0.223720990 0.647374520 0.638574330 0.490177260 0.551272890 0.581072670 0.492334150 0.597385360 0.775651190 0.490097350 0.266808000 0.490305880 0.280662740 0.166191090 0.535756610 0.241456960 0.358271180 0.539485630 0.356716100 0.447153880 0.474835370 0.357043190 0.372608690 0.422412700 0.481206950 0.608006980 0.574791660 0.442542050 0.644968440 0.725205940 0.445368490 0.638113690 0.422083250 0.438681290 0.573303480 0.320583560 0.368326730 0.568030330 0.366584690 0.562999840 0.279413960 0.523390120 0.182857730 0.306782210 0.510590260 0.351598340 0.190663760 0.561620150 0.147190540 0.130843170 0.596860610 0.268385260 0.605402080 0.583027870 0.332783960 0.627529890 0.499967350 0.466588900 0.640623310 0.714425850 0.334883020 0.692586230 0.766550750 0.461019280 0.392958420 0.476566070 0.398375160 0.343501110 0.460192240 0.566548190 0.468600480 0.554822220 0.362386920 0.592835130 0.369925670 0.456946390 0.603361290 0.385342270 0.650157400 0.608245900 0.257964130 0.330951760 0.201274190 0.498666670 0.380918070 0.220727280 0.578114520 0.346620070 0.253891830 0.543501760 0.152086940 0.259694430 0.374130200 0.339439660 0.296565080 0.378081230 0.246857350 0.238070120 0.380010260 0.228919440 0.108133020 0.462250850 0.173662780 0.119111660 0.438306720 0.285907490 0.157055600 0.416248660 0.200093510 0.172181180 0.584706850 0.103959250 0.102459500 0.584539000 0.294467970 0.374651390 0.559469510 0.266856770 0.357140370 0.598323870 0.417734410 0.471476540 0.422793010 0.409983580 0.449572440 0.457575960 0.260559900 0.341163710 0.373232410 0.440847930 0.412107910 0.388136290 0.520382960 0.311895000 0.476679360 0.555582640 0.359509090 0.490586460 0.610517090 0.492186850 0.569600420 0.317725510 0.474472410 0.576952910 0.422283800 0.643190410 0.640070400 0.563251660 0.681415360 0.619795260 0.477761580 0.617838830 0.625315400 0.310865800 0.551073350 0.571019640 0.564270640 0.529734840 0.543671400 0.460505820 0.536469750 0.630719040 0.480726810 0.596618770 0.826073960 0.460686920 0.599431840 0.781166650 0.563040420 0.565313070 0.751497760 0.474896910 0.648683290 0.751812210 0.296934060 0.692927030 0.801588840 0.505644070 0.649680110 0.417045790 0.341946660 0.677322580 0.401741980 0.493509730 0.531487140 0.288702810 0.401179950 0.565082720 0.363540430 0.288764970 0.530939400 0.415984830 0.569651580 0.550941190 0.297135090 0.575067600 0.609919300 0.433961160 0.665245820 0.630391900 0.356224260 0.663426400 0.632873480 0.269056930 0.286765920 0.617799770 0.220223450 0.372201270 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) 0.21287638 0.52728945 0.32244635 0.26484368 0.39712228 0.27360312 0.13464863 0.45604800 0.22372099 0.64737452 0.63857433 0.49017726 0.55127289 0.58107267 0.49233415 0.59738536 0.77565119 0.49009735 0.26680800 0.49030588 0.28066274 0.16619109 0.53575661 0.24145696 0.35827118 0.53948563 0.35671610 0.44715388 0.47483537 0.35704319 0.37260869 0.42241270 0.48120695 0.60800698 0.57479166 0.44254205 0.64496844 0.72520594 0.44536849 0.63811369 0.42208325 0.43868129 0.57330348 0.32058356 0.36832673 0.56803033 0.36658469 0.56299984 0.27941396 0.52339012 0.18285773 0.30678221 0.51059026 0.35159834 0.19066376 0.56162015 0.14719054 0.13084317 0.59686061 0.26838526 0.60540208 0.58302787 0.33278396 0.62752989 0.49996735 0.46658890 0.64062331 0.71442585 0.33488302 0.69258623 0.76655075 0.46101928 0.39295842 0.47656607 0.39837516 0.34350111 0.46019224 0.56654819 0.46860048 0.55482222 0.36238692 0.59283513 0.36992567 0.45694639 0.60336129 0.38534227 0.65015740 0.60824590 0.25796413 0.33095176 0.20127419 0.49866667 0.38091807 0.22072728 0.57811452 0.34662007 0.25389183 0.54350176 0.15208694 0.25969443 0.37413020 0.33943966 0.29656508 0.37808123 0.24685735 0.23807012 0.38001026 0.22891944 0.10813302 0.46225085 0.17366278 0.11911166 0.43830672 0.28590749 0.15705560 0.41624866 0.20009351 0.17218118 0.58470685 0.10395925 0.10245950 0.58453900 0.29446797 0.37465139 0.55946951 0.26685677 0.35714037 0.59832387 0.41773441 0.47147654 0.42279301 0.40998358 0.44957244 0.45757596 0.26055990 0.34116371 0.37323241 0.44084793 0.41210791 0.38813629 0.52038296 0.31189500 0.47667936 0.55558264 0.35950909 0.49058646 0.61051709 0.49218685 0.56960042 0.31772551 0.47447241 0.57695291 0.42228380 0.64319041 0.64007040 0.56325166 0.68141536 0.61979526 0.47776158 0.61783883 0.62531540 0.31086580 0.55107335 0.57101964 0.56427064 0.52973484 0.54367140 0.46050582 0.53646975 0.63071904 0.48072681 0.59661877 0.82607396 0.46068692 0.59943184 0.78116665 0.56304042 0.56531307 0.75149776 0.47489691 0.64868329 0.75181221 0.29693406 0.69292703 0.80158884 0.50564407 0.64968011 0.41704579 0.34194666 0.67732258 0.40174198 0.49350973 0.53148714 0.28870281 0.40117995 0.56508272 0.36354043 0.28876497 0.53093940 0.41598483 0.56965158 0.55094119 0.29713509 0.57506760 0.60991930 0.43396116 0.66524582 0.63039190 0.35622426 0.66342640 0.63287348 0.26905693 0.28676592 0.61779977 0.22022345 0.37220127 position of ions in cartesian coordinates (Angst): 6.38629140 10.54578900 4.83669525 7.94531040 7.94244560 4.10404680 4.03945890 9.12096000 3.35581485 19.42123560 12.77148660 7.35265890 16.53818670 11.62145340 7.38501225 17.92156080 15.51302380 7.35146025 8.00424000 9.80611760 4.20994110 4.98573270 10.71513220 3.62185440 10.74813540 10.78971260 5.35074150 13.41461640 9.49670740 5.35564785 11.17826070 8.44825400 7.21810425 18.24020940 11.49583320 6.63813075 19.34905320 14.50411880 6.68052735 19.14341070 8.44166500 6.58021935 17.19910440 6.41167120 5.52490095 17.04090990 7.33169380 8.44499760 8.38241880 10.46780240 2.74286595 9.20346630 10.21180520 5.27397510 5.71991280 11.23240300 2.20785810 3.92529510 11.93721220 4.02577890 18.16206240 11.66055740 4.99175940 18.82589670 9.99934700 6.99883350 19.21869930 14.28851700 5.02324530 20.77758690 15.33101500 6.91528920 11.78875260 9.53132140 5.97562740 10.30503330 9.20384480 8.49822285 14.05801440 11.09644440 5.43580380 17.78505390 7.39851340 6.85419585 18.10083870 7.70684540 9.75236100 18.24737700 5.15928260 4.96427640 6.03822570 9.97333340 5.71377105 6.62181840 11.56229040 5.19930105 7.61675490 10.87003520 2.28130410 7.79083290 7.48260400 5.09159490 8.89695240 7.56162460 3.70286025 7.14210360 7.60020520 3.43379160 3.24399060 9.24501700 2.60494170 3.57334980 8.76613440 4.28861235 4.71166800 8.32497320 3.00140265 5.16543540 11.69413700 1.55938875 3.07378500 11.69078000 4.41701955 11.23954170 11.18939020 4.00285155 10.71421110 11.96647740 6.26601615 14.14429620 8.45586020 6.14975370 13.48717320 9.15151920 3.90839850 10.23491130 7.46464820 6.61271895 12.36323730 7.76272580 7.80574440 9.35685000 9.53358720 8.33373960 10.78527270 9.81172920 9.15775635 14.76560550 11.39200840 4.76588265 14.23417230 11.53905820 6.33425700 19.29571230 12.80140800 8.44877490 20.44246080 12.39590520 7.16642370 18.53516490 12.50630800 4.66298700 16.53220050 11.42039280 8.46405960 15.89204520 10.87342800 6.90758730 16.09409250 12.61438080 7.21090215 17.89856310 16.52147920 6.91030380 17.98295520 15.62333300 8.44560630 16.95939210 15.02995520 7.12345365 19.46049870 15.03624420 4.45401090 20.78781090 16.03177680 7.58466105 19.49040330 8.34091580 5.12919990 20.31967740 8.03483960 7.40264595 15.94461420 5.77405620 6.01769925 16.95248160 7.27080860 4.33147455 15.92818200 8.31969660 8.54477370 16.52823570 5.94270180 8.62601400 18.29757900 8.67922320 9.97868730 18.91175700 7.12448520 9.95139600 18.98620440 5.38113860 4.30148880 18.53399310 4.40446900 5.58301905 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1418 (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) : 0.1450532E+04 (-0.4421170E+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 = 14627.29515717 -Hartree energ DENC = -20144.15399048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09949235 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01170835 eigenvalues EBANDS = -1102.57003070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.53228887 eV energy without entropy = 1450.52058052 energy(sigma->0) = 1450.52838609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217834E+04 (-0.1143000E+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 = 14627.29515717 -Hartree energ DENC = -20144.15399048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09949235 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06033102 eigenvalues EBANDS = -2320.45262181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.69832043 eV energy without entropy = 232.63798941 energy(sigma->0) = 232.67821009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5975306E+03 (-0.5942464E+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 = 14627.29515717 -Hartree energ DENC = -20144.15399048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09949235 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02201509 eigenvalues EBANDS = -2917.94486718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.83224087 eV energy without entropy = -364.85425596 energy(sigma->0) = -364.83957923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6846483E+02 (-0.6822175E+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 = 14627.29515717 -Hartree energ DENC = -20144.15399048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09949235 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03935656 eigenvalues EBANDS = -2986.42704076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29707298 eV energy without entropy = -433.33642954 energy(sigma->0) = -433.31019183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498030E+01 (-0.1495521E+01) number of electron 184.0000108 magnetization augmentation part 8.2882723 magnetization Broyden mixing: rms(total) = 0.42643E+01 rms(broyden)= 0.42618E+01 rms(prec ) = 0.44241E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20144.15399048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09949235 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03967468 eigenvalues EBANDS = -2987.92538865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79510275 eV energy without entropy = -434.83477743 energy(sigma->0) = -434.80832765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585837E+02 (-0.1480577E+02) number of electron 184.0000091 magnetization augmentation part 6.3915547 magnetization Broyden mixing: rms(total) = 0.20815E+01 rms(broyden)= 0.20808E+01 rms(prec ) = 0.21198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20572.56025672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.37017485 PAW double counting = 10129.47217390 -9983.98427542 entropy T*S EENTRO = 0.05197192 eigenvalues EBANDS = -2533.82338292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93673162 eV energy without entropy = -388.98870354 energy(sigma->0) = -388.95405560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3435103E+01 (-0.1340966E+01) number of electron 184.0000090 magnetization augmentation part 6.1010563 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.2867 1.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20715.28688355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54026559 PAW double counting = 15031.56500214 -14886.79812248 entropy T*S EENTRO = 0.03563954 eigenvalues EBANDS = -2395.09439309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50162909 eV energy without entropy = -385.53726862 energy(sigma->0) = -385.51350893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1458193E+01 (-0.2277392E+00) number of electron 184.0000093 magnetization augmentation part 6.1960558 magnetization Broyden mixing: rms(total) = 0.43379E+00 rms(broyden)= 0.43372E+00 rms(prec ) = 0.45286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2616 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20788.90120792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51766676 PAW double counting = 17255.83533664 -17111.28173463 entropy T*S EENTRO = 0.04405591 eigenvalues EBANDS = -2323.79441601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04343649 eV energy without entropy = -384.08749239 energy(sigma->0) = -384.05812179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5502315E+00 (-0.1118430E+00) number of electron 184.0000092 magnetization augmentation part 6.1690807 magnetization Broyden mixing: rms(total) = 0.14059E+00 rms(broyden)= 0.14041E+00 rms(prec ) = 0.16068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.2695 1.1413 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20871.20391000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65449248 PAW double counting = 18937.33698755 -18793.08930347 entropy T*S EENTRO = 0.04362054 eigenvalues EBANDS = -2244.77195486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49320499 eV energy without entropy = -383.53682553 energy(sigma->0) = -383.50774517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5005867E-01 (-0.7228008E-01) number of electron 184.0000092 magnetization augmentation part 6.1623973 magnetization Broyden mixing: rms(total) = 0.12209E+00 rms(broyden)= 0.12180E+00 rms(prec ) = 0.13944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 2.3186 1.0596 1.0596 0.7286 0.7286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20888.77668610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09074594 PAW double counting = 18993.85524877 -18849.57608489 entropy T*S EENTRO = 0.04853802 eigenvalues EBANDS = -2227.62177083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44314632 eV energy without entropy = -383.49168434 energy(sigma->0) = -383.45932566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.4281620E-01 (-0.2346406E-01) number of electron 184.0000092 magnetization augmentation part 6.1580761 magnetization Broyden mixing: rms(total) = 0.83037E-01 rms(broyden)= 0.82788E-01 rms(prec ) = 0.99659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 2.2812 1.2850 0.9398 0.9398 0.5884 0.5884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20897.20343583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31471874 PAW double counting = 19041.46754448 -18897.17519476 entropy T*S EENTRO = 0.04882327 eigenvalues EBANDS = -2219.38964880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40033013 eV energy without entropy = -383.44915340 energy(sigma->0) = -383.41660455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1553126E-01 (-0.4422786E-02) number of electron 184.0000092 magnetization augmentation part 6.1585092 magnetization Broyden mixing: rms(total) = 0.64639E-01 rms(broyden)= 0.64520E-01 rms(prec ) = 0.79407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 2.1813 1.6742 1.0551 1.0551 0.6527 0.6527 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20907.22961739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47371345 PAW double counting = 19033.01711207 -18888.68849010 entropy T*S EENTRO = 0.05127522 eigenvalues EBANDS = -2209.54565489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38479887 eV energy without entropy = -383.43607409 energy(sigma->0) = -383.40189061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1293790E-01 (-0.3103735E-02) number of electron 184.0000092 magnetization augmentation part 6.1538342 magnetization Broyden mixing: rms(total) = 0.75423E-01 rms(broyden)= 0.75225E-01 rms(prec ) = 0.88792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 2.2891 2.2891 1.1212 1.1212 0.8635 0.6122 0.4730 0.4730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20919.66718609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68551358 PAW double counting = 19019.30560565 -18874.94005868 entropy T*S EENTRO = 0.05333321 eigenvalues EBANDS = -2197.34593140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37186097 eV energy without entropy = -383.42519417 energy(sigma->0) = -383.38963870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9134348E-02 (-0.2099996E-01) number of electron 184.0000092 magnetization augmentation part 6.1529849 magnetization Broyden mixing: rms(total) = 0.74071E-01 rms(broyden)= 0.73799E-01 rms(prec ) = 0.84856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 2.4001 2.4001 1.1338 1.1338 0.9094 0.6273 0.6273 0.4054 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20938.33915615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97299651 PAW double counting = 19001.57687862 -18857.16212300 entropy T*S EENTRO = 0.05168021 eigenvalues EBANDS = -2178.99986558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36272662 eV energy without entropy = -383.41440683 energy(sigma->0) = -383.37995336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1063681E-02 (-0.1457247E-01) number of electron 184.0000093 magnetization augmentation part 6.1553443 magnetization Broyden mixing: rms(total) = 0.92274E-01 rms(broyden)= 0.91998E-01 rms(prec ) = 0.10219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 2.5059 2.5059 1.1038 1.1038 0.7623 0.7623 0.6346 0.6346 0.3633 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20944.31356313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05165179 PAW double counting = 18997.96879935 -18853.54334543 entropy T*S EENTRO = 0.05617905 eigenvalues EBANDS = -2173.12037470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36379030 eV energy without entropy = -383.41996935 energy(sigma->0) = -383.38251665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9827578E-02 (-0.1504573E-02) number of electron 184.0000092 magnetization augmentation part 6.1529256 magnetization Broyden mixing: rms(total) = 0.33832E-01 rms(broyden)= 0.33710E-01 rms(prec ) = 0.40482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.8946 2.6752 1.0882 1.0882 1.0078 0.7893 0.7893 0.4528 0.4528 0.4165 0.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20950.49848234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13589119 PAW double counting = 18986.35832849 -18841.92578820 entropy T*S EENTRO = 0.05171244 eigenvalues EBANDS = -2167.01248707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35396272 eV energy without entropy = -383.40567516 energy(sigma->0) = -383.37120020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3824752E-02 (-0.7608759E-03) number of electron 184.0000092 magnetization augmentation part 6.1501932 magnetization Broyden mixing: rms(total) = 0.25612E-01 rms(broyden)= 0.25522E-01 rms(prec ) = 0.30637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1149 3.2965 2.5008 1.1302 1.1302 1.1062 0.8962 0.8962 0.5765 0.5765 0.4916 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20960.63789406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26634112 PAW double counting = 18969.46896220 -18825.02219683 entropy T*S EENTRO = 0.04950920 eigenvalues EBANDS = -2157.01937188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35778748 eV energy without entropy = -383.40729667 energy(sigma->0) = -383.37429054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6180695E-02 (-0.7896809E-03) number of electron 184.0000092 magnetization augmentation part 6.1495703 magnetization Broyden mixing: rms(total) = 0.11882E-01 rms(broyden)= 0.11784E-01 rms(prec ) = 0.16517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 3.5900 2.4918 1.2803 1.2803 0.9690 0.9690 0.9576 0.9576 0.5765 0.5765 0.4552 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20966.62501576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32472226 PAW double counting = 18963.85541813 -18819.40580788 entropy T*S EENTRO = 0.05051766 eigenvalues EBANDS = -2151.10066534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36396817 eV energy without entropy = -383.41448583 energy(sigma->0) = -383.38080739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1034817E-01 (-0.3033714E-03) number of electron 184.0000092 magnetization augmentation part 6.1493916 magnetization Broyden mixing: rms(total) = 0.15289E-01 rms(broyden)= 0.15263E-01 rms(prec ) = 0.18169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 4.3582 2.4386 2.1367 1.2040 1.0483 1.0049 1.0049 0.8490 0.8490 0.5899 0.5899 0.4729 0.3892 0.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20972.80392307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35445493 PAW double counting = 18953.59898849 -18809.14608865 entropy T*S EENTRO = 0.04986046 eigenvalues EBANDS = -2144.96447127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37431634 eV energy without entropy = -383.42417680 energy(sigma->0) = -383.39093650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9821876E-02 (-0.3326843E-03) number of electron 184.0000092 magnetization augmentation part 6.1487800 magnetization Broyden mixing: rms(total) = 0.19676E-01 rms(broyden)= 0.19633E-01 rms(prec ) = 0.21725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 4.8732 2.4987 2.1721 1.4379 1.1007 1.1007 0.8962 0.8962 0.8842 0.8842 0.5787 0.5787 0.4747 0.3898 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20978.96275325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38923127 PAW double counting = 18947.28010884 -18802.82702690 entropy T*S EENTRO = 0.04988550 eigenvalues EBANDS = -2138.85044645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38413822 eV energy without entropy = -383.43402372 energy(sigma->0) = -383.40076672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5820534E-02 (-0.1923169E-03) number of electron 184.0000092 magnetization augmentation part 6.1494375 magnetization Broyden mixing: rms(total) = 0.11781E-01 rms(broyden)= 0.11705E-01 rms(prec ) = 0.13233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 5.6584 2.6719 2.4614 1.2734 1.1877 1.1877 1.0049 1.0049 0.8457 0.8457 0.6605 0.5736 0.5736 0.4773 0.3898 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20981.27295319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39188630 PAW double counting = 18947.40862924 -18802.95431198 entropy T*S EENTRO = 0.05050397 eigenvalues EBANDS = -2136.55057586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38995875 eV energy without entropy = -383.44046272 energy(sigma->0) = -383.40679341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5158559E-02 (-0.9836191E-04) number of electron 184.0000092 magnetization augmentation part 6.1489322 magnetization Broyden mixing: rms(total) = 0.44362E-02 rms(broyden)= 0.43782E-02 rms(prec ) = 0.51790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 6.0946 2.7997 2.4234 1.3716 1.3716 1.1918 0.9893 0.9893 0.8321 0.8321 0.6733 0.6733 0.5770 0.5770 0.3898 0.3898 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20982.80269962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39185373 PAW double counting = 18949.68235408 -18805.22845528 entropy T*S EENTRO = 0.04990839 eigenvalues EBANDS = -2135.02494139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39511731 eV energy without entropy = -383.44502570 energy(sigma->0) = -383.41175344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2341472E-02 (-0.1997515E-04) number of electron 184.0000092 magnetization augmentation part 6.1489909 magnetization Broyden mixing: rms(total) = 0.37256E-02 rms(broyden)= 0.37231E-02 rms(prec ) = 0.43001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 6.3124 2.9274 2.4032 1.3851 1.3416 1.3416 1.0529 1.0529 0.8958 0.8958 0.7558 0.7093 0.7093 0.5704 0.5704 0.3898 0.3898 0.4755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20983.29325144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38901316 PAW double counting = 18950.67907844 -18806.22461216 entropy T*S EENTRO = 0.04994258 eigenvalues EBANDS = -2134.53449214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39745878 eV energy without entropy = -383.44740137 energy(sigma->0) = -383.41410631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3576867E-02 (-0.2311816E-04) number of electron 184.0000092 magnetization augmentation part 6.1490665 magnetization Broyden mixing: rms(total) = 0.45246E-02 rms(broyden)= 0.45161E-02 rms(prec ) = 0.50575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 6.9146 3.2921 2.3993 1.5774 1.4058 1.4058 1.2082 1.2082 0.8651 0.8651 0.8203 0.8203 0.6895 0.6895 0.5751 0.5751 0.3898 0.3898 0.4742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20983.63975767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38196811 PAW double counting = 18954.37877694 -18809.92382234 entropy T*S EENTRO = 0.04998391 eigenvalues EBANDS = -2134.18504736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40103565 eV energy without entropy = -383.45101956 energy(sigma->0) = -383.41769695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2406503E-02 (-0.1749232E-04) number of electron 184.0000092 magnetization augmentation part 6.1491196 magnetization Broyden mixing: rms(total) = 0.26262E-02 rms(broyden)= 0.26179E-02 rms(prec ) = 0.28890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 7.4065 3.5106 2.2262 2.2262 1.3611 1.3611 1.0140 1.0140 0.9405 0.9405 0.9408 0.9408 0.7978 0.7225 0.7225 0.5732 0.5732 0.3898 0.3898 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20983.99931358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37821493 PAW double counting = 18957.11811211 -18812.66306122 entropy T*S EENTRO = 0.05009406 eigenvalues EBANDS = -2133.82435123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40344215 eV energy without entropy = -383.45353621 energy(sigma->0) = -383.42014017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8908191E-03 (-0.4737916E-05) number of electron 184.0000092 magnetization augmentation part 6.1490487 magnetization Broyden mixing: rms(total) = 0.17237E-02 rms(broyden)= 0.17188E-02 rms(prec ) = 0.19326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 7.5614 3.6783 2.4166 2.4166 1.2465 1.2465 1.2238 1.2238 1.0627 1.0627 1.0087 0.8600 0.8600 0.7066 0.7066 0.7172 0.5739 0.5739 0.3898 0.3898 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.14468033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37681445 PAW double counting = 18956.80690607 -18812.35174139 entropy T*S EENTRO = 0.05000861 eigenvalues EBANDS = -2133.67850316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40433297 eV energy without entropy = -383.45434159 energy(sigma->0) = -383.42100251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8641564E-03 (-0.6500380E-05) number of electron 184.0000092 magnetization augmentation part 6.1489607 magnetization Broyden mixing: rms(total) = 0.12610E-02 rms(broyden)= 0.12551E-02 rms(prec ) = 0.14324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 7.6910 4.1228 2.3915 2.3915 1.1448 1.1448 1.2652 1.2652 1.2263 1.2263 1.2132 0.8578 0.8578 0.7661 0.7661 0.7067 0.7067 0.5738 0.5738 0.3898 0.3898 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.22213982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37609873 PAW double counting = 18956.65329275 -18812.19810273 entropy T*S EENTRO = 0.05006171 eigenvalues EBANDS = -2133.60127054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40519713 eV energy without entropy = -383.45525884 energy(sigma->0) = -383.42188437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4054947E-03 (-0.1088084E-05) number of electron 184.0000092 magnetization augmentation part 6.1489287 magnetization Broyden mixing: rms(total) = 0.10671E-02 rms(broyden)= 0.10668E-02 rms(prec ) = 0.11891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 8.1084 4.6581 2.5677 2.5677 1.5907 1.5907 1.2533 1.2533 1.1221 0.8645 0.8645 0.9733 0.9733 0.9493 0.9493 0.7163 0.7163 0.3898 0.3898 0.5739 0.5739 0.6827 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.25675049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37539573 PAW double counting = 18956.78524427 -18812.33025380 entropy T*S EENTRO = 0.05003786 eigenvalues EBANDS = -2133.56613897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40560262 eV energy without entropy = -383.45564049 energy(sigma->0) = -383.42228191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3436899E-03 (-0.1761805E-05) number of electron 184.0000092 magnetization augmentation part 6.1489641 magnetization Broyden mixing: rms(total) = 0.59102E-03 rms(broyden)= 0.58781E-03 rms(prec ) = 0.66223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 8.3092 4.9857 2.5874 2.5874 1.5962 1.5962 1.1521 1.1521 1.1797 1.1797 1.2194 0.8605 0.8605 0.9145 0.9145 0.3898 0.3898 0.7197 0.7197 0.5738 0.5738 0.4744 0.7151 0.7151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.28797911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37465624 PAW double counting = 18956.34274888 -18811.88767854 entropy T*S EENTRO = 0.05000552 eigenvalues EBANDS = -2133.53456207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40594631 eV energy without entropy = -383.45595184 energy(sigma->0) = -383.42261482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1126163E-03 (-0.3273567E-06) number of electron 184.0000092 magnetization augmentation part 6.1489567 magnetization Broyden mixing: rms(total) = 0.53581E-03 rms(broyden)= 0.53546E-03 rms(prec ) = 0.59789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 8.3434 5.1729 2.6133 2.6133 2.0643 2.0643 1.2443 1.2443 1.1603 1.1603 0.8713 0.8713 1.0318 0.9851 0.9851 0.3898 0.3898 0.5739 0.5739 0.7257 0.7257 0.4744 0.7724 0.7724 0.6929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.30420478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37479938 PAW double counting = 18956.27095008 -18811.81597240 entropy T*S EENTRO = 0.05001120 eigenvalues EBANDS = -2133.51850517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40605893 eV energy without entropy = -383.45607013 energy(sigma->0) = -383.42272933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1083838E-03 (-0.7275562E-06) number of electron 184.0000092 magnetization augmentation part 6.1488968 magnetization Broyden mixing: rms(total) = 0.46823E-03 rms(broyden)= 0.46612E-03 rms(prec ) = 0.50380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 8.4423 5.6222 2.8731 2.5844 1.9225 1.9225 1.2182 1.2182 1.1965 1.1965 1.0538 1.0311 1.0311 0.8729 0.8729 0.3898 0.3898 0.8789 0.7953 0.7953 0.5739 0.5739 0.7320 0.7320 0.4744 0.7211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.31739137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37488669 PAW double counting = 18955.93822429 -18811.48332836 entropy T*S EENTRO = 0.05001659 eigenvalues EBANDS = -2133.50543793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40616731 eV energy without entropy = -383.45618391 energy(sigma->0) = -383.42283951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5110051E-04 (-0.1874563E-06) number of electron 184.0000092 magnetization augmentation part 6.1489059 magnetization Broyden mixing: rms(total) = 0.29777E-03 rms(broyden)= 0.29762E-03 rms(prec ) = 0.31881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 8.5573 5.7272 3.0914 2.4651 1.9604 1.9604 1.3149 1.3149 1.0422 1.0422 1.3200 0.8728 0.8728 1.0478 1.0478 0.9828 0.9828 0.3898 0.3898 0.5739 0.5739 0.7275 0.7275 0.4744 0.7635 0.7635 0.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.31795655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37476096 PAW double counting = 18955.81066563 -18811.35572585 entropy T*S EENTRO = 0.05000559 eigenvalues EBANDS = -2133.50483096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40621841 eV energy without entropy = -383.45622401 energy(sigma->0) = -383.42288695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2761033E-04 (-0.1888417E-06) number of electron 184.0000092 magnetization augmentation part 6.1489503 magnetization Broyden mixing: rms(total) = 0.14194E-03 rms(broyden)= 0.14167E-03 rms(prec ) = 0.16401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 8.6323 6.1269 3.6023 2.5333 2.3612 1.3640 1.3640 1.0609 1.0609 1.3841 1.3841 1.1527 1.1527 0.8695 0.8695 0.9960 0.9809 0.9809 0.3898 0.3898 0.5739 0.5739 0.7302 0.7302 0.4744 0.7654 0.7654 0.7129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.32289829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37472748 PAW double counting = 18955.85013848 -18811.39516681 entropy T*S EENTRO = 0.05000491 eigenvalues EBANDS = -2133.49991456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40624602 eV energy without entropy = -383.45625094 energy(sigma->0) = -383.42291433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2698212E-04 (-0.9971127E-07) number of electron 184.0000092 magnetization augmentation part 6.1489434 magnetization Broyden mixing: rms(total) = 0.17375E-03 rms(broyden)= 0.17359E-03 rms(prec ) = 0.19310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5989 8.7856 6.3131 3.9533 2.5858 2.3953 1.8369 1.8369 1.2125 1.2125 1.3191 1.0292 1.0292 1.1748 1.1748 0.8709 0.8709 0.9256 0.9256 0.3898 0.3898 0.8861 0.5739 0.5739 0.4744 0.7288 0.7288 0.7100 0.7303 0.7303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.33079398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37481491 PAW double counting = 18955.73604622 -18811.28111695 entropy T*S EENTRO = 0.05000044 eigenvalues EBANDS = -2133.49208642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40627301 eV energy without entropy = -383.45627345 energy(sigma->0) = -383.42293982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1297158E-04 (-0.6203202E-07) number of electron 184.0000092 magnetization augmentation part 6.1489548 magnetization Broyden mixing: rms(total) = 0.11243E-03 rms(broyden)= 0.11212E-03 rms(prec ) = 0.11853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6328 8.7965 6.7867 4.3751 2.6496 2.6496 1.7746 1.7746 1.3361 1.3361 1.0726 1.0726 1.2467 1.2467 1.3584 0.8711 0.8711 0.3898 0.3898 0.5739 0.5739 0.4744 0.9507 0.9507 0.7320 0.7320 0.8771 0.8771 0.7696 0.7696 0.7042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.33331967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37469226 PAW double counting = 18955.78910691 -18811.33415265 entropy T*S EENTRO = 0.05000423 eigenvalues EBANDS = -2133.48947982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40628598 eV energy without entropy = -383.45629021 energy(sigma->0) = -383.42295405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9449790E-05 (-0.3569380E-07) number of electron 184.0000092 magnetization augmentation part 6.1489548 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.29515717 -Hartree energ DENC = -20984.33747783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37472329 PAW double counting = 18955.86988155 -18811.41494199 entropy T*S EENTRO = 0.05000735 eigenvalues EBANDS = -2133.48535057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40629543 eV energy without entropy = -383.45630278 energy(sigma->0) = -383.42296455 -------------------------------------------------------------------------------------------------------- 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 -57.5796 2 -57.4167 3 -57.9617 4 -57.6544 5 -57.5576 6 -58.0319 7 -93.0606 8 -93.5157 9 -93.0421 10 -92.7793 11 -92.7593 12 -93.1884 13 -93.5874 14 -93.1318 15 -92.8129 16 -92.7812 17 -79.3627 18 -79.7043 19 -80.4267 20 -80.2401 21 -79.5421 22 -79.8211 23 -80.5109 24 -80.3053 25 -71.9714 26 -72.2033 27 -72.2434 28 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10.93257 10.19659 10.07404 -0.35024 1.45867 -0.03038 Kinetic 2746.70223 2742.68257 2723.05518 -6.99880 20.96803 4.18594 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8053343 -10.7660283 -10.5974157 0.3632242 0.1057313 0.4844062 in kB -1.7455427 -1.9165652 -1.8865488 0.0646611 0.0188223 0.0862338 external PRESSURE = -1.8495522 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 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0.320E+02 -.255E-04 0.705E-03 0.367E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38629 10.54579 4.83670 0.008407 -0.001476 -0.001811 7.94531 7.94245 4.10405 -0.001275 -0.004898 0.003177 4.03946 9.12096 3.35581 0.001071 -0.002897 -0.000986 19.42124 12.77149 7.35266 0.044734 0.024397 0.002551 16.53819 11.62145 7.38501 0.044890 0.007131 0.065337 17.92156 15.51302 7.35146 0.000834 0.000706 -0.000188 8.00424 9.80612 4.20994 -0.000471 -0.004083 -0.005044 4.98573 10.71513 3.62185 -0.000550 -0.004811 0.000140 10.74814 10.78971 5.35074 -0.021749 0.007694 -0.005597 13.41462 9.49671 5.35565 0.009330 -0.015512 -0.013637 11.17826 8.44825 7.21810 -0.003001 -0.025843 -0.000468 18.24021 11.49583 6.63813 0.059056 0.011397 0.006996 19.34905 14.50412 6.68053 -0.001773 0.004065 -0.009014 19.14341 8.44167 6.58022 0.030344 0.002178 0.022683 17.19910 6.41167 5.52490 -0.027935 0.063550 0.016213 17.04091 7.33169 8.44500 0.080673 0.007240 0.142871 8.38242 10.46780 2.74287 0.000228 -0.010662 -0.007187 9.20347 10.21181 5.27398 -0.002711 0.003283 0.003175 5.71991 11.23240 2.20786 0.001626 0.003268 -0.003829 3.92530 11.93721 4.02578 -0.001006 -0.001384 0.006270 18.16206 11.66056 4.99176 -0.025910 0.014193 0.036093 18.82590 9.99935 6.99883 0.010323 0.005010 -0.005709 19.21870 14.28852 5.02325 0.002281 0.002666 0.001800 20.77759 15.33102 6.91529 0.007367 0.006497 -0.004648 11.78875 9.53132 5.97563 -0.037507 -0.014732 0.007193 10.30503 9.20384 8.49822 -0.005457 0.001630 0.006788 14.05801 11.09644 5.43580 -0.098669 0.048417 -0.082347 17.78505 7.39851 6.85420 -0.013452 -0.034156 -0.090859 18.10084 7.70685 9.75236 -0.020054 -0.004453 -0.037896 18.24738 5.15928 4.96428 0.004313 -0.017188 -0.010111 6.03823 9.97333 5.71377 -0.001315 0.001144 -0.001004 6.62182 11.56229 5.19930 0.001504 0.003079 -0.003489 7.61675 10.87004 2.28130 0.001649 -0.000207 -0.003279 7.79083 7.48260 5.09159 -0.003292 -0.005381 0.003284 8.89695 7.56162 3.70286 -0.001331 -0.001472 0.000429 7.14210 7.60021 3.43379 -0.002336 0.002297 -0.001258 3.24399 9.24502 2.60494 0.001187 0.001961 0.000431 3.57335 8.76613 4.28861 -0.000338 0.002152 -0.001185 4.71167 8.32497 3.00140 -0.002579 -0.004449 -0.000366 5.16544 11.69414 1.55939 -0.006948 0.003374 -0.001270 3.07379 11.69078 4.41702 -0.002126 -0.008155 0.004388 11.23954 11.18939 4.00285 0.000133 0.000679 -0.002393 10.71421 11.96648 6.26602 0.000860 0.005944 0.008380 14.14430 8.45586 6.14975 -0.005663 0.025253 -0.018451 13.48717 9.15152 3.90840 -0.019354 -0.056623 -0.062475 10.23491 7.46465 6.61272 0.001107 0.001038 0.001412 12.36324 7.76273 7.80574 -0.000639 0.002773 -0.003426 9.35685 9.53359 8.33374 -0.009689 0.001191 -0.002885 10.78527 9.81173 9.15776 0.000381 0.007256 0.006588 14.76561 11.39201 4.76588 -0.008960 -0.034532 -0.068785 14.23417 11.53906 6.33426 -0.155520 0.017029 -0.035997 19.29571 12.80141 8.44877 0.005574 -0.000786 -0.003526 20.44246 12.39591 7.16642 0.036213 0.013758 -0.001258 18.53516 12.50631 4.66299 -0.012637 -0.013287 0.006846 16.53220 11.42039 8.46406 0.063389 0.038059 0.094952 15.89205 10.87343 6.90759 0.100272 -0.060771 0.049281 16.09409 12.61438 7.21090 0.025172 0.004933 0.029681 17.89856 16.52148 6.91030 0.001806 0.000975 0.000197 17.98296 15.62333 8.44561 0.001386 0.003264 -0.000570 16.95939 15.02996 7.12345 0.002139 0.002609 0.001211 19.46050 15.03624 4.45401 0.000767 -0.003264 -0.002109 20.78781 16.03178 7.58466 0.002067 0.003745 0.000056 19.49040 8.34092 5.12920 -0.003916 0.001623 0.000069 20.31968 8.03484 7.40265 -0.002301 0.005265 -0.005380 15.94461 5.77406 6.01770 0.005480 0.000653 0.001999 16.95248 7.27081 4.33147 0.005076 -0.008165 0.013721 15.92818 8.31970 8.54477 -0.021904 0.008341 0.000678 16.52824 5.94270 8.62601 -0.004420 -0.004057 -0.010328 18.29758 8.67922 9.97869 -0.009502 -0.032921 -0.012793 18.91176 7.12449 9.95140 -0.031873 0.021659 -0.012940 18.98620 5.38114 4.30149 0.006054 0.002251 -0.013483 18.53399 4.40447 5.58302 0.000469 -0.019459 0.003090 ----------------------------------------------------------------------------------- total drift: -0.029565 -0.010978 0.027617 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4062954283 eV energy without entropy= -383.4563027816 energy(sigma->0) = -383.42296455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.674 1.511 0.017 2.202 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.987 0.240 1.906 11 0.679 0.982 0.235 1.896 12 0.666 0.963 0.337 1.966 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.235 0.014 3.213 27 0.966 2.236 0.014 3.216 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.234 0.014 3.212 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 744.472 User time (sec): 667.309 System time (sec): 77.163 Elapsed time (sec): 747.731 Maximum memory used (kb): 1307136. Average memory used (kb): N/A Minor page faults: 408889 Major page faults: 0 Voluntary context switches: 13700