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 00:12:35 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.366 0.441 0.569- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.642 0.595 0.598- 66 1.49 65 1.50 30 1.72 28 1.76 16 0.611 0.621 0.409- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.337 0.578 0.608- 33 0.98 7 1.65 18 0.281 0.495 0.525- 9 1.64 7 1.65 19 0.410 0.637 0.513- 40 0.97 8 1.68 20 0.409 0.643 0.330- 41 0.97 8 1.66 21 0.613 0.317 0.495- 54 0.98 12 1.66 22 0.607 0.441 0.432- 14 1.65 12 1.65 23 0.588 0.205 0.386- 61 0.97 13 1.68 24 0.603 0.206 0.212- 62 0.97 13 1.67 25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76 26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72 27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73 28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76 29 0.622 0.601 0.298- 70 1.02 69 1.02 16 1.73 30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72 31 0.353 0.510 0.372- 1 1.10 32 0.328 0.587 0.400- 1 1.10 33 0.361 0.610 0.595- 17 0.98 34 0.362 0.400 0.520- 2 1.10 35 0.353 0.423 0.633- 2 1.10 36 0.401 0.452 0.577- 2 1.10 37 0.489 0.562 0.411- 3 1.10 38 0.456 0.504 0.351- 3 1.10 39 0.458 0.501 0.469- 3 1.10 40 0.435 0.666 0.523- 19 0.97 41 0.437 0.652 0.301- 20 0.97 42 0.223 0.547 0.634- 9 1.49 43 0.203 0.527 0.478- 9 1.49 44 0.160 0.346 0.687- 10 1.49 45 0.196 0.442 0.761- 10 1.49 46 0.271 0.330 0.548- 11 1.49 47 0.191 0.299 0.544- 11 1.49 48 0.252 0.389 0.382- 26 1.02 49 0.197 0.375 0.376- 26 1.02 50 0.125 0.514 0.696- 27 1.02 51 0.103 0.460 0.622- 27 1.02 52 0.570 0.364 0.264- 4 1.10 53 0.624 0.338 0.290- 4 1.10 54 0.611 0.270 0.477- 21 0.98 55 0.506 0.408 0.419- 5 1.10 56 0.524 0.396 0.531- 5 1.10 57 0.508 0.326 0.466- 5 1.10 58 0.503 0.180 0.264- 6 1.10 59 0.503 0.257 0.205- 6 1.10 60 0.492 0.256 0.321- 6 1.10 61 0.591 0.156 0.384- 23 0.97 62 0.590 0.202 0.153- 24 0.97 63 0.673 0.457 0.541- 14 1.49 64 0.682 0.485 0.384- 14 1.49 65 0.614 0.657 0.605- 15 1.50 66 0.625 0.542 0.660- 15 1.49 67 0.562 0.620 0.416- 16 1.49 68 0.628 0.689 0.427- 16 1.49 69 0.606 0.563 0.269- 29 1.02 70 0.654 0.605 0.275- 29 1.02 71 0.716 0.577 0.652- 30 1.02 72 0.711 0.653 0.607- 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) 0.352960820 0.550271170 0.422144700 0.365553480 0.441294700 0.568618270 0.457255960 0.534805800 0.411707800 0.589017980 0.332405210 0.309719530 0.524988060 0.374647800 0.463302910 0.512164630 0.232708820 0.268162480 0.333875020 0.517236600 0.533229900 0.408175140 0.592411140 0.417979470 0.228646910 0.500856670 0.555914540 0.172973490 0.417842830 0.679115980 0.224602590 0.352179160 0.523356540 0.584219600 0.365895940 0.426712710 0.573061140 0.243294250 0.291762810 0.650632850 0.485800420 0.460443440 0.641588130 0.594596110 0.597955830 0.611177540 0.620585650 0.408525220 0.337159960 0.577540440 0.608480230 0.281023990 0.495298780 0.525265480 0.409799170 0.636789070 0.513061450 0.408509910 0.643292440 0.330184440 0.612871980 0.316893130 0.494713080 0.606892250 0.441045660 0.431696570 0.588325530 0.204680300 0.386067390 0.602767530 0.206308770 0.211921080 0.209018230 0.422166010 0.587321460 0.225835830 0.364538030 0.409770040 0.125467230 0.466161570 0.672001360 0.635050390 0.566919780 0.487078750 0.622271880 0.601466250 0.298254640 0.694299280 0.614255990 0.633908320 0.352500860 0.509830500 0.372126400 0.328017040 0.587426470 0.400162450 0.360937010 0.609669750 0.595425350 0.362223460 0.400296700 0.520112900 0.352872140 0.423238120 0.633112800 0.401258790 0.452270600 0.576901800 0.489040140 0.562434830 0.410930670 0.455830160 0.504196020 0.350724640 0.458217430 0.500639160 0.469120430 0.435039720 0.666112270 0.523356490 0.436852750 0.652084110 0.301412440 0.222877500 0.546536910 0.633895900 0.203140220 0.527438770 0.478179180 0.160086750 0.346109930 0.687304860 0.196013380 0.442155690 0.761071810 0.270542040 0.330462960 0.548286240 0.191482180 0.298736030 0.543663200 0.252266420 0.388523680 0.381829690 0.197359750 0.375190590 0.375767870 0.125274770 0.513738080 0.695763270 0.102797680 0.460207950 0.622220310 0.569596460 0.364161090 0.263757940 0.624340210 0.337537030 0.290117660 0.611312250 0.269754600 0.477228270 0.505881760 0.407609440 0.418777100 0.523764350 0.396139060 0.530837990 0.508196690 0.325748300 0.465700840 0.502827480 0.179593500 0.263508560 0.502927080 0.256876440 0.204792930 0.491740130 0.255620630 0.320891440 0.591009060 0.156330620 0.383820560 0.589570970 0.202300000 0.153181200 0.672618400 0.457038740 0.540989860 0.682339100 0.485427600 0.383708580 0.614071550 0.656725680 0.604514670 0.625221500 0.541543600 0.659723560 0.561508060 0.619679980 0.416093410 0.628167830 0.689355280 0.426586580 0.605939940 0.562771830 0.268799500 0.653928520 0.604852700 0.274523030 0.715735240 0.577171700 0.651925010 0.711318680 0.653400920 0.606862520 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) 0.35296082 0.55027117 0.42214470 0.36555348 0.44129470 0.56861827 0.45725596 0.53480580 0.41170780 0.58901798 0.33240521 0.30971953 0.52498806 0.37464780 0.46330291 0.51216463 0.23270882 0.26816248 0.33387502 0.51723660 0.53322990 0.40817514 0.59241114 0.41797947 0.22864691 0.50085667 0.55591454 0.17297349 0.41784283 0.67911598 0.22460259 0.35217916 0.52335654 0.58421960 0.36589594 0.42671271 0.57306114 0.24329425 0.29176281 0.65063285 0.48580042 0.46044344 0.64158813 0.59459611 0.59795583 0.61117754 0.62058565 0.40852522 0.33715996 0.57754044 0.60848023 0.28102399 0.49529878 0.52526548 0.40979917 0.63678907 0.51306145 0.40850991 0.64329244 0.33018444 0.61287198 0.31689313 0.49471308 0.60689225 0.44104566 0.43169657 0.58832553 0.20468030 0.38606739 0.60276753 0.20630877 0.21192108 0.20901823 0.42216601 0.58732146 0.22583583 0.36453803 0.40977004 0.12546723 0.46616157 0.67200136 0.63505039 0.56691978 0.48707875 0.62227188 0.60146625 0.29825464 0.69429928 0.61425599 0.63390832 0.35250086 0.50983050 0.37212640 0.32801704 0.58742647 0.40016245 0.36093701 0.60966975 0.59542535 0.36222346 0.40029670 0.52011290 0.35287214 0.42323812 0.63311280 0.40125879 0.45227060 0.57690180 0.48904014 0.56243483 0.41093067 0.45583016 0.50419602 0.35072464 0.45821743 0.50063916 0.46912043 0.43503972 0.66611227 0.52335649 0.43685275 0.65208411 0.30141244 0.22287750 0.54653691 0.63389590 0.20314022 0.52743877 0.47817918 0.16008675 0.34610993 0.68730486 0.19601338 0.44215569 0.76107181 0.27054204 0.33046296 0.54828624 0.19148218 0.29873603 0.54366320 0.25226642 0.38852368 0.38182969 0.19735975 0.37519059 0.37576787 0.12527477 0.51373808 0.69576327 0.10279768 0.46020795 0.62222031 0.56959646 0.36416109 0.26375794 0.62434021 0.33753703 0.29011766 0.61131225 0.26975460 0.47722827 0.50588176 0.40760944 0.41877710 0.52376435 0.39613906 0.53083799 0.50819669 0.32574830 0.46570084 0.50282748 0.17959350 0.26350856 0.50292708 0.25687644 0.20479293 0.49174013 0.25562063 0.32089144 0.59100906 0.15633062 0.38382056 0.58957097 0.20230000 0.15318120 0.67261840 0.45703874 0.54098986 0.68233910 0.48542760 0.38370858 0.61407155 0.65672568 0.60451467 0.62522150 0.54154360 0.65972356 0.56150806 0.61967998 0.41609341 0.62816783 0.68935528 0.42658658 0.60593994 0.56277183 0.26879950 0.65392852 0.60485270 0.27452303 0.71573524 0.57717170 0.65192501 0.71131868 0.65340092 0.60686252 position of ions in cartesian coordinates (Angst): 10.58882460 11.00542340 6.33217050 10.96660440 8.82589400 8.52927405 13.71767880 10.69611600 6.17561700 17.67053940 6.64810420 4.64579295 15.74964180 7.49295600 6.94954365 15.36493890 4.65417640 4.02243720 10.01625060 10.34473200 7.99844850 12.24525420 11.84822280 6.26969205 6.85940730 10.01713340 8.33871810 5.18920470 8.35685660 10.18673970 6.73807770 7.04358320 7.85034810 17.52658800 7.31791880 6.40069065 17.19183420 4.86588500 4.37644215 19.51898550 9.71600840 6.90665160 19.24764390 11.89192220 8.96933745 18.33532620 12.41171300 6.12787830 10.11479880 11.55080880 9.12720345 8.43071970 9.90597560 7.87898220 12.29397510 12.73578140 7.69592175 12.25529730 12.86584880 4.95276660 18.38615940 6.33786260 7.42069620 18.20676750 8.82091320 6.47544855 17.64976590 4.09360600 5.79101085 18.08302590 4.12617540 3.17881620 6.27054690 8.44332020 8.80982190 6.77507490 7.29076060 6.14655060 3.76401690 9.32323140 10.08002040 19.05151170 11.33839560 7.30618125 18.66815640 12.02932500 4.47381960 20.82897840 12.28511980 9.50862480 10.57502580 10.19661000 5.58189600 9.84051120 11.74852940 6.00243675 10.82811030 12.19339500 8.93138025 10.86670380 8.00593400 7.80169350 10.58616420 8.46476240 9.49669200 12.03776370 9.04541200 8.65352700 14.67120420 11.24869660 6.16396005 13.67490480 10.08392040 5.26086960 13.74652290 10.01278320 7.03680645 13.05119160 13.32224540 7.85034735 13.10558250 13.04168220 4.52118660 6.68632500 10.93073820 9.50843850 6.09420660 10.54877540 7.17268770 4.80260250 6.92219860 10.30957290 5.88040140 8.84311380 11.41607715 8.11626120 6.60925920 8.22429360 5.74446540 5.97472060 8.15494800 7.56799260 7.77047360 5.72744535 5.92079250 7.50381180 5.63651805 3.75824310 10.27476160 10.43644905 3.08393040 9.20415900 9.33330465 17.08789380 7.28322180 3.95636910 18.73020630 6.75074060 4.35176490 18.33936750 5.39509200 7.15842405 15.17645280 8.15218880 6.28165650 15.71293050 7.92278120 7.96256985 15.24590070 6.51496600 6.98551260 15.08482440 3.59187000 3.95262840 15.08781240 5.13752880 3.07189395 14.75220390 5.11241260 4.81337160 17.73027180 3.12661240 5.75730840 17.68712910 4.04600000 2.29771800 20.17855200 9.14077480 8.11484790 20.47017300 9.70855200 5.75562870 18.42214650 13.13451360 9.06772005 18.75664500 10.83087200 9.89585340 16.84524180 12.39359960 6.24140115 18.84503490 13.78710560 6.39879870 18.17819820 11.25543660 4.03199250 19.61785560 12.09705400 4.11784545 21.47205720 11.54343400 9.77887515 21.33956040 13.06801840 9.10293780 -------------------------------------------------------------------------------------------------------- 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 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2396 Maximum index for augmentation-charges 4254 (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 : 306 total energy-change (2. order) : 0.1618448E+04 (-0.4227507E+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 = 14648.84090782 -Hartree energ DENC = -20167.26113671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68217603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02801092 eigenvalues EBANDS = -932.63628438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.44760402 eV energy without entropy = 1618.47561494 energy(sigma->0) = 1618.45694099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320895E+04 (-0.1243592E+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 = 14648.84090782 -Hartree energ DENC = -20167.26113671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68217603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05061082 eigenvalues EBANDS = -2253.61032013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 297.55219001 eV energy without entropy = 297.50157919 energy(sigma->0) = 297.53531973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6549263E+03 (-0.6513111E+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 = 14648.84090782 -Hartree energ DENC = -20167.26113671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68217603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01727782 eigenvalues EBANDS = -2908.50333183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.37415468 eV energy without entropy = -357.39143251 energy(sigma->0) = -357.37991396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7604303E+02 (-0.7572418E+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 = 14648.84090782 -Hartree energ DENC = -20167.26113671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68217603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03043032 eigenvalues EBANDS = -2984.55951137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.41718173 eV energy without entropy = -433.44761205 energy(sigma->0) = -433.42732517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1738326E+01 (-0.1736126E+01) number of electron 183.9999957 magnetization augmentation part 8.2979746 magnetization Broyden mixing: rms(total) = 0.42681E+01 rms(broyden)= 0.42656E+01 rms(prec ) = 0.44286E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20167.26113671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68217603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03066585 eigenvalues EBANDS = -2986.29807242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15550725 eV energy without entropy = -435.18617310 energy(sigma->0) = -435.16572920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606301E+02 (-0.1514374E+02) number of electron 183.9999959 magnetization augmentation part 6.3936513 magnetization Broyden mixing: rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01 rms(prec ) = 0.21210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 1.1474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20594.42654068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04971942 PAW double counting = 10128.12802329 -9982.64766529 entropy T*S EENTRO = 0.04502867 eigenvalues EBANDS = -2533.32368023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09250139 eV energy without entropy = -389.13753006 energy(sigma->0) = -389.10751094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3494225E+01 (-0.1238446E+01) number of electron 183.9999958 magnetization augmentation part 6.1020206 magnetization Broyden mixing: rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01 rms(prec ) = 0.10692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20733.95478141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22254593 PAW double counting = 15022.66151255 -14877.89395331 entropy T*S EENTRO = 0.04737879 eigenvalues EBANDS = -2397.76359212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59827617 eV energy without entropy = -385.64565496 energy(sigma->0) = -385.61406910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1438112E+01 (-0.2763405E+00) number of electron 183.9999958 magnetization augmentation part 6.1975559 magnetization Broyden mixing: rms(total) = 0.43174E+00 rms(broyden)= 0.43166E+00 rms(prec ) = 0.45029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 2.2502 1.0701 1.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20804.71550074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23146559 PAW double counting = 17256.39221937 -17111.83636854 entropy T*S EENTRO = 0.02097121 eigenvalues EBANDS = -2329.33556456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16016425 eV energy without entropy = -384.18113546 energy(sigma->0) = -384.16715466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5804764E+00 (-0.6265679E-01) number of electron 183.9999959 magnetization augmentation part 6.1694517 magnetization Broyden mixing: rms(total) = 0.98964E-01 rms(broyden)= 0.98877E-01 rms(prec ) = 0.11866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.2892 1.0209 1.0209 1.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20884.06365049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.36362464 PAW double counting = 18911.90175204 -18767.64304033 entropy T*S EENTRO = 0.03714132 eigenvalues EBANDS = -2253.25812842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57968782 eV energy without entropy = -383.61682914 energy(sigma->0) = -383.59206826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5978672E-01 (-0.1460302E-01) number of electron 183.9999959 magnetization augmentation part 6.1558592 magnetization Broyden mixing: rms(total) = 0.79968E-01 rms(broyden)= 0.79866E-01 rms(prec ) = 0.95109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.2495 1.3359 1.0075 1.0075 0.6707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20906.51741417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02410230 PAW double counting = 19014.43646164 -18870.13827170 entropy T*S EENTRO = 0.04764117 eigenvalues EBANDS = -2231.45503376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51990110 eV energy without entropy = -383.56754227 energy(sigma->0) = -383.53578149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1276848E-01 (-0.8103169E-02) number of electron 183.9999958 magnetization augmentation part 6.1536491 magnetization Broyden mixing: rms(total) = 0.79496E-01 rms(broyden)= 0.79260E-01 rms(prec ) = 0.95110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 2.1985 1.4965 1.1301 1.1301 0.9196 0.3493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20915.01924476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16877961 PAW double counting = 18997.10034460 -18852.76157905 entropy T*S EENTRO = 0.04785504 eigenvalues EBANDS = -2223.12590149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50713262 eV energy without entropy = -383.55498767 energy(sigma->0) = -383.52308430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1430236E-01 (-0.1447511E-01) number of electron 183.9999958 magnetization augmentation part 6.1555986 magnetization Broyden mixing: rms(total) = 0.58447E-01 rms(broyden)= 0.58125E-01 rms(prec ) = 0.72050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 2.2556 2.2556 1.0914 1.0914 0.9562 0.9562 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20926.47463436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37190205 PAW double counting = 18984.90771658 -18840.52156579 entropy T*S EENTRO = 0.05006746 eigenvalues EBANDS = -2211.90892961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49283026 eV energy without entropy = -383.54289772 energy(sigma->0) = -383.50951941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1163432E-01 (-0.1018739E-01) number of electron 183.9999958 magnetization augmentation part 6.1545884 magnetization Broyden mixing: rms(total) = 0.65415E-01 rms(broyden)= 0.65173E-01 rms(prec ) = 0.75499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 2.2159 2.2159 1.1739 1.1739 0.9546 0.9546 0.2810 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20943.77346982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69700082 PAW double counting = 18980.96772160 -18836.53733937 entropy T*S EENTRO = 0.05284095 eigenvalues EBANDS = -2194.97056354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48119594 eV energy without entropy = -383.53403689 energy(sigma->0) = -383.49880959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.4857573E-02 (-0.5534046E-02) number of electron 183.9999958 magnetization augmentation part 6.1524100 magnetization Broyden mixing: rms(total) = 0.23268E-01 rms(broyden)= 0.22935E-01 rms(prec ) = 0.33908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 2.6617 2.6617 1.0597 1.0597 0.9918 0.9918 0.7612 0.2914 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20947.09433708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75928754 PAW double counting = 18984.78031789 -18840.34882195 entropy T*S EENTRO = 0.05216659 eigenvalues EBANDS = -2191.70756477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47633837 eV energy without entropy = -383.52850496 energy(sigma->0) = -383.49372723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2199753E-02 (-0.1067982E-02) number of electron 183.9999958 magnetization augmentation part 6.1512109 magnetization Broyden mixing: rms(total) = 0.21607E-01 rms(broyden)= 0.21558E-01 rms(prec ) = 0.28501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 2.7999 2.6773 1.0949 1.0949 1.1190 1.1190 0.9652 0.6852 0.2836 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20959.64438260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94249135 PAW double counting = 18962.95786867 -18818.49616943 entropy T*S EENTRO = 0.05100393 eigenvalues EBANDS = -2179.37196346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47853813 eV energy without entropy = -383.52954205 energy(sigma->0) = -383.49553943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8130908E-02 (-0.7478300E-03) number of electron 183.9999958 magnetization augmentation part 6.1497307 magnetization Broyden mixing: rms(total) = 0.20454E-01 rms(broyden)= 0.20407E-01 rms(prec ) = 0.26169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 3.3023 2.5309 1.2448 1.2448 1.1424 1.1424 1.0048 0.6043 0.6043 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20965.93644010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00386795 PAW double counting = 18952.55378607 -18808.08810978 entropy T*S EENTRO = 0.05181522 eigenvalues EBANDS = -2173.15420182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48666903 eV energy without entropy = -383.53848426 energy(sigma->0) = -383.50394077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8908594E-02 (-0.3751500E-03) number of electron 183.9999958 magnetization augmentation part 6.1488648 magnetization Broyden mixing: rms(total) = 0.11253E-01 rms(broyden)= 0.11181E-01 rms(prec ) = 0.15153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 3.9420 2.5420 1.8837 1.3321 1.0353 1.0353 1.0562 1.0562 0.7765 0.4959 0.2878 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20973.21986706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07338986 PAW double counting = 18942.60389669 -18798.13347588 entropy T*S EENTRO = 0.05123162 eigenvalues EBANDS = -2165.95336627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49557763 eV energy without entropy = -383.54680924 energy(sigma->0) = -383.51265483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1265608E-01 (-0.4234614E-03) number of electron 183.9999959 magnetization augmentation part 6.1482320 magnetization Broyden mixing: rms(total) = 0.13388E-01 rms(broyden)= 0.13355E-01 rms(prec ) = 0.15829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 4.3262 2.5002 2.1234 1.4400 1.0944 1.0944 1.0246 1.0246 0.8278 0.8278 0.5298 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20980.59585973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12483506 PAW double counting = 18932.61389079 -18788.14245557 entropy T*S EENTRO = 0.05118966 eigenvalues EBANDS = -2158.64244733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50823371 eV energy without entropy = -383.55942336 energy(sigma->0) = -383.52529692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6713920E-02 (-0.1320433E-03) number of electron 183.9999958 magnetization augmentation part 6.1486156 magnetization Broyden mixing: rms(total) = 0.82487E-02 rms(broyden)= 0.82186E-02 rms(prec ) = 0.95338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 4.6337 2.4277 2.4277 1.1534 1.1534 0.9134 0.9134 1.1298 1.1298 0.9728 0.7202 0.5606 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20982.84437327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12852425 PAW double counting = 18931.93180859 -18787.45894025 entropy T*S EENTRO = 0.05198652 eigenvalues EBANDS = -2156.40656688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51494763 eV energy without entropy = -383.56693414 energy(sigma->0) = -383.53227646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3285106E-02 (-0.4145957E-04) number of electron 183.9999958 magnetization augmentation part 6.1484228 magnetization Broyden mixing: rms(total) = 0.50905E-02 rms(broyden)= 0.50861E-02 rms(prec ) = 0.63679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 5.5869 2.4554 2.4554 1.4720 1.4720 1.2118 0.9851 0.9851 1.0213 1.0213 0.7463 0.7463 0.5688 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20984.18332141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13674908 PAW double counting = 18933.98695670 -18789.51416424 entropy T*S EENTRO = 0.05151975 eigenvalues EBANDS = -2155.07858603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51823273 eV energy without entropy = -383.56975248 energy(sigma->0) = -383.53540598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7088540E-02 (-0.7886303E-04) number of electron 183.9999958 magnetization augmentation part 6.1486851 magnetization Broyden mixing: rms(total) = 0.29387E-02 rms(broyden)= 0.29254E-02 rms(prec ) = 0.36628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 6.3239 2.7553 2.3587 1.5349 1.5349 0.9913 0.9913 1.0390 1.0390 1.0406 1.0406 0.7055 0.7055 0.5706 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20986.09295966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13363195 PAW double counting = 18935.91650318 -18791.44089419 entropy T*S EENTRO = 0.05153380 eigenvalues EBANDS = -2153.17574976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52532127 eV energy without entropy = -383.57685507 energy(sigma->0) = -383.54249921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3159417E-02 (-0.1465740E-04) number of electron 183.9999958 magnetization augmentation part 6.1485853 magnetization Broyden mixing: rms(total) = 0.28110E-02 rms(broyden)= 0.28061E-02 rms(prec ) = 0.33339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 6.6192 2.9438 2.3960 1.5100 1.5100 1.0360 1.0360 1.2191 1.0874 1.0874 0.9125 0.8495 0.6944 0.6944 0.5617 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20986.74920745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13098109 PAW double counting = 18936.29917887 -18791.82349491 entropy T*S EENTRO = 0.05164119 eigenvalues EBANDS = -2152.52019290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52848069 eV energy without entropy = -383.58012188 energy(sigma->0) = -383.54569442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2328567E-02 (-0.9709991E-05) number of electron 183.9999958 magnetization augmentation part 6.1484906 magnetization Broyden mixing: rms(total) = 0.17962E-02 rms(broyden)= 0.17958E-02 rms(prec ) = 0.22104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 7.2652 3.5173 2.1293 2.1293 1.4185 1.4185 1.0540 1.0540 1.1178 1.1178 0.9921 0.8965 0.8965 0.7352 0.7352 0.5687 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.03929829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12760441 PAW double counting = 18937.25874484 -18792.78331262 entropy T*S EENTRO = 0.05162757 eigenvalues EBANDS = -2152.22878859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53080926 eV energy without entropy = -383.58243683 energy(sigma->0) = -383.54801845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2730317E-02 (-0.1527256E-04) number of electron 183.9999958 magnetization augmentation part 6.1483899 magnetization Broyden mixing: rms(total) = 0.10649E-02 rms(broyden)= 0.10633E-02 rms(prec ) = 0.12794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 7.7001 3.9815 2.3738 2.3738 1.3832 1.3832 1.0703 1.0703 1.1249 1.1249 1.0377 1.0377 0.9316 0.9316 0.7200 0.7200 0.5665 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.27836700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12157228 PAW double counting = 18938.12042460 -18793.64506763 entropy T*S EENTRO = 0.05163988 eigenvalues EBANDS = -2151.98635512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53353957 eV energy without entropy = -383.58517945 energy(sigma->0) = -383.55075286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1051504E-02 (-0.4793973E-05) number of electron 183.9999958 magnetization augmentation part 6.1483434 magnetization Broyden mixing: rms(total) = 0.72015E-03 rms(broyden)= 0.71683E-03 rms(prec ) = 0.84264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6380 8.1098 4.3594 2.4357 2.4357 2.0813 1.2656 1.2656 1.1132 1.1132 0.9377 0.9377 1.1405 1.0782 1.0782 0.8582 0.7045 0.7045 0.5659 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.37761486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12015585 PAW double counting = 18938.45604490 -18793.98057059 entropy T*S EENTRO = 0.05156677 eigenvalues EBANDS = -2151.88678658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53459108 eV energy without entropy = -383.58615785 energy(sigma->0) = -383.55178000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5227500E-03 (-0.2240794E-05) number of electron 183.9999958 magnetization augmentation part 6.1483650 magnetization Broyden mixing: rms(total) = 0.80631E-03 rms(broyden)= 0.80497E-03 rms(prec ) = 0.92263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6704 8.3503 4.9803 2.6399 2.6399 1.5878 1.5878 1.3488 1.3488 1.0895 1.0895 0.9758 0.9758 1.0581 1.0581 0.8875 0.8875 0.7162 0.7162 0.5664 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.39875473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11921597 PAW double counting = 18938.10178365 -18793.62631250 entropy T*S EENTRO = 0.05155142 eigenvalues EBANDS = -2151.86521106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53511383 eV energy without entropy = -383.58666524 energy(sigma->0) = -383.55229763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2224072E-03 (-0.9788721E-06) number of electron 183.9999958 magnetization augmentation part 6.1483632 magnetization Broyden mixing: rms(total) = 0.25214E-03 rms(broyden)= 0.24959E-03 rms(prec ) = 0.30388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6770 8.5274 5.0817 2.6730 2.6470 1.8159 1.8159 1.3163 1.3163 1.0985 1.0985 1.1528 1.1528 0.9373 0.9373 0.2875 0.2875 0.9726 0.8877 0.8877 0.7168 0.7168 0.5663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.39939035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11896686 PAW double counting = 18937.98605105 -18793.51056703 entropy T*S EENTRO = 0.05158123 eigenvalues EBANDS = -2151.86459141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53533623 eV energy without entropy = -383.58691746 energy(sigma->0) = -383.55252998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.9459453E-04 (-0.3271274E-06) number of electron 183.9999958 magnetization augmentation part 6.1483580 magnetization Broyden mixing: rms(total) = 0.14448E-03 rms(broyden)= 0.14326E-03 rms(prec ) = 0.18642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 8.6278 5.4768 2.9858 2.5443 2.0729 2.0729 1.3459 1.3459 1.0820 1.0820 1.1191 1.0702 1.0702 1.0072 1.0072 0.9153 0.9153 0.8749 0.7156 0.7156 0.5663 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.40578947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11897820 PAW double counting = 18937.85740895 -18793.38194169 entropy T*S EENTRO = 0.05159139 eigenvalues EBANDS = -2151.85829162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53543083 eV energy without entropy = -383.58702222 energy(sigma->0) = -383.55262796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.6807550E-04 (-0.2289761E-06) number of electron 183.9999958 magnetization augmentation part 6.1483563 magnetization Broyden mixing: rms(total) = 0.13021E-03 rms(broyden)= 0.13006E-03 rms(prec ) = 0.15809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 8.7780 5.6405 3.2442 2.4043 2.1892 2.1892 1.4369 1.4369 1.0887 1.0887 1.2624 1.2624 1.1440 1.1440 0.9324 0.9324 0.9351 0.8994 0.8994 0.7157 0.7157 0.5663 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.40663171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11891916 PAW double counting = 18937.72073578 -18793.24527904 entropy T*S EENTRO = 0.05159576 eigenvalues EBANDS = -2151.85745226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53549890 eV energy without entropy = -383.58709466 energy(sigma->0) = -383.55269749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3782614E-04 (-0.1462984E-06) number of electron 183.9999958 magnetization augmentation part 6.1483556 magnetization Broyden mixing: rms(total) = 0.73063E-04 rms(broyden)= 0.72997E-04 rms(prec ) = 0.91692E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7801 8.8124 6.2154 3.8965 2.6550 2.5646 1.8403 1.8403 1.3732 1.3732 1.0866 1.0866 0.2875 0.2875 1.1815 1.1815 1.1164 1.1164 0.9323 0.9323 0.5663 0.7163 0.7163 0.8979 0.8979 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.41104268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11901240 PAW double counting = 18937.68607456 -18793.21063426 entropy T*S EENTRO = 0.05159493 eigenvalues EBANDS = -2151.85315510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53553673 eV energy without entropy = -383.58713166 energy(sigma->0) = -383.55273504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2220891E-04 (-0.1021844E-06) number of electron 183.9999958 magnetization augmentation part 6.1483536 magnetization Broyden mixing: rms(total) = 0.56226E-04 rms(broyden)= 0.56109E-04 rms(prec ) = 0.62864E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7936 8.9181 6.3769 4.2497 2.5790 2.5790 1.7803 1.7803 1.5824 1.5824 1.3283 1.3283 1.0887 1.0887 0.2875 0.2875 1.0885 1.0885 1.0945 0.9357 0.9357 0.5663 0.7161 0.7161 0.8950 0.8950 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.41028480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11900709 PAW double counting = 18937.67799392 -18793.20257679 entropy T*S EENTRO = 0.05159206 eigenvalues EBANDS = -2151.85390383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53555894 eV energy without entropy = -383.58715100 energy(sigma->0) = -383.55275629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5151449E-05 (-0.3356977E-07) number of electron 183.9999958 magnetization augmentation part 6.1483536 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.84090782 -Hartree energ DENC = -20987.41042767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11900474 PAW double counting = 18937.69026721 -18793.21483839 entropy T*S EENTRO = 0.05158959 eigenvalues EBANDS = -2151.85377300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53556409 eV energy without entropy = -383.58715368 energy(sigma->0) = -383.55276062 -------------------------------------------------------------------------------------------------------- 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 -57.6007 2 -57.5313 3 -57.8892 4 -57.6725 5 -57.6001 6 -58.0176 7 -93.1794 8 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-24.2191 2.00000 7 -23.6977 2.00000 8 -23.6918 2.00000 9 -20.7390 2.00000 10 -20.7206 2.00000 11 -20.5514 2.00000 12 -20.5293 2.00000 13 -19.7930 2.00000 14 -19.7216 2.00000 15 -17.3063 2.00000 16 -17.2077 2.00000 17 -16.8165 2.00000 18 -16.7240 2.00000 19 -16.4117 2.00000 20 -16.3450 2.00000 21 -13.7563 2.00000 22 -13.7061 2.00000 23 -13.4280 2.00000 24 -13.3346 2.00000 25 -13.0228 2.00000 26 -12.9397 2.00000 27 -12.5274 2.00000 28 -12.4064 2.00000 29 -12.3861 2.00000 30 -12.3626 2.00000 31 -11.7876 2.00000 32 -11.7797 2.00000 33 -11.6567 2.00000 34 -11.6259 2.00000 35 -11.5251 2.00000 36 -11.4982 2.00000 37 -10.6705 2.00000 38 -10.6580 2.00000 39 -10.2883 2.00000 40 -10.2200 2.00000 41 -10.0166 2.00000 42 -9.9717 2.00000 43 -9.8669 2.00000 44 -9.8527 2.00000 45 -9.7894 2.00000 46 -9.7762 2.00000 47 -9.6898 2.00000 48 -9.6174 2.00000 49 -9.4949 2.00000 50 -9.4683 2.00000 51 -9.3856 2.00000 52 -9.3387 2.00000 53 -9.2492 2.00000 54 -9.1980 2.00000 55 -9.1355 2.00000 56 -9.1098 2.00000 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-.555E+01 0.276E+01 -.801E-04 -.977E-04 0.195E-04 ----------------------------------------------------------------------------------------------- -.430E+02 0.226E+02 0.915E+02 -.199E-12 0.711E-13 -.334E-12 0.430E+02 -.226E+02 -.915E+02 0.170E-02 0.222E-02 0.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.58882 11.00542 6.33217 -0.016447 -0.008838 0.013416 10.96660 8.82589 8.52927 -0.011047 -0.002985 0.000940 13.71768 10.69612 6.17562 -0.016201 0.010038 -0.007210 17.67054 6.64810 4.64579 -0.009389 -0.017403 -0.005139 15.74964 7.49296 6.94954 -0.000228 -0.016067 0.018639 15.36494 4.65418 4.02244 -0.003101 -0.011622 0.000167 10.01625 10.34473 7.99845 0.075088 0.027135 -0.002236 12.24525 11.84822 6.26969 0.027562 0.006926 -0.014481 6.85941 10.01713 8.33872 0.054904 0.033187 -0.024350 5.18920 8.35686 10.18674 0.002496 -0.015672 0.024850 6.73808 7.04358 7.85035 0.015390 -0.031090 0.004422 17.52659 7.31792 6.40069 0.032752 0.069135 -0.008916 17.19183 4.86588 4.37644 0.000909 0.024423 0.007373 19.51899 9.71601 6.90665 -0.020120 0.048519 -0.074412 19.24764 11.89192 8.96934 -0.304250 -0.125195 -0.215554 18.33533 12.41171 6.12788 0.069851 -0.025063 -0.356966 10.11480 11.55081 9.12720 -0.014882 -0.016460 0.000618 8.43072 9.90598 7.87898 -0.100737 -0.012089 0.010364 12.29398 12.73578 7.69592 -0.006332 -0.003663 0.010766 12.25530 12.86585 4.95277 -0.011926 0.011053 0.004366 18.38616 6.33786 7.42070 0.012952 -0.018378 0.012008 18.20677 8.82091 6.47545 -0.035031 -0.069475 0.005702 17.64977 4.09361 5.79101 -0.014859 -0.008131 -0.001587 18.08303 4.12618 3.17882 -0.004469 -0.013313 -0.016016 6.27055 8.44332 8.80982 -0.001136 -0.005906 -0.001712 6.77507 7.29076 6.14655 -0.013297 0.016763 -0.001217 3.76402 9.32323 10.08002 -0.006921 -0.000123 -0.013638 19.05151 11.33840 7.30618 0.107553 -0.022776 0.303708 18.66816 12.02933 4.47382 -0.120906 0.071828 0.238392 20.82898 12.28512 9.50862 0.252202 0.063984 0.034688 10.57503 10.19661 5.58190 0.003833 -0.000441 -0.001175 9.84051 11.74853 6.00244 -0.001516 -0.003942 -0.000648 10.82811 12.19340 8.93138 0.010676 0.007909 -0.005033 10.86670 8.00593 7.80169 0.000886 -0.000446 0.003125 10.58616 8.46476 9.49669 0.002492 -0.003939 0.004154 12.03776 9.04541 8.65353 0.003505 0.000455 -0.000062 14.67120 11.24870 6.16396 0.000689 0.004263 0.002797 13.67490 10.08392 5.26087 -0.002863 0.009300 0.007992 13.74652 10.01278 7.03681 -0.006709 0.007806 0.001954 13.05119 13.32225 7.85035 0.002046 0.004769 -0.000308 13.10558 13.04168 4.52119 0.004495 0.001426 -0.000927 6.68633 10.93074 9.50844 0.000897 -0.003905 0.000108 6.09421 10.54878 7.17269 0.003274 -0.004294 0.004102 4.80260 6.92220 10.30957 0.003617 0.011517 -0.001019 5.88040 8.84311 11.41608 0.001427 0.001566 -0.010862 8.11626 6.60926 8.22429 -0.012519 0.006385 -0.002982 5.74447 5.97472 8.15495 -0.000105 0.005814 -0.001816 7.56799 7.77047 5.72745 0.009153 0.002983 -0.005873 5.92079 7.50381 5.63652 -0.003332 0.002273 -0.002692 3.75824 10.27476 10.43645 0.001337 0.017149 0.005022 3.08393 9.20416 9.33330 0.001784 0.000364 0.004396 17.08789 7.28322 3.95637 0.002934 0.000749 0.002528 18.73021 6.75074 4.35176 0.002294 0.002303 0.001508 18.33937 5.39509 7.15842 0.002085 0.001328 0.000360 15.17645 8.15219 6.28166 0.008180 -0.005570 -0.007680 15.71293 7.92278 7.96257 0.000808 -0.005713 -0.009757 15.24590 6.51497 6.98551 -0.001051 -0.006778 -0.001107 15.08482 3.59187 3.95263 0.005198 0.002168 0.002913 15.08781 5.13753 3.07189 -0.003252 -0.002125 0.000463 14.75220 5.11241 4.81337 0.002711 -0.003915 0.004572 17.73027 3.12661 5.75731 0.006809 0.006589 -0.001018 17.68713 4.04600 2.29772 0.003427 0.000962 0.002051 20.17855 9.14077 8.11485 0.013864 -0.004147 0.028757 20.47017 9.70855 5.75563 0.000409 -0.007645 0.012284 18.42215 13.13451 9.06772 0.022776 -0.015036 0.004289 18.75665 10.83087 9.89585 0.022132 0.024141 -0.018389 16.84524 12.39360 6.24140 -0.046020 0.012102 0.011680 18.84503 13.78711 6.39880 0.002052 0.018994 0.013691 18.17820 11.25544 4.03199 0.002753 -0.016564 -0.006627 19.61786 12.09705 4.11785 0.039597 -0.010891 -0.020162 21.47206 11.54343 9.77888 -0.019531 0.010880 0.005146 21.33956 13.06802 9.10294 -0.031621 -0.027587 0.027257 ----------------------------------------------------------------------------------- total drift: -0.000312 0.024895 -0.003959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5355640899 eV energy without entropy= -383.5871536808 energy(sigma->0) = -383.55276062 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.192 7 0.667 0.959 0.335 1.961 8 0.672 0.960 0.317 1.948 9 0.674 0.964 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.896 12 0.667 0.959 0.334 1.960 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.981 0.237 1.897 16 0.679 0.978 0.239 1.896 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.245 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.962 2.236 0.014 3.212 30 0.965 2.235 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 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 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 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 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.153 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 0.166 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 315.471 User time (sec): 311.256 System time (sec): 4.215 Elapsed time (sec): 315.609 Maximum memory used (kb): 2891412. Average memory used (kb): N/A Minor page faults: 250693 Major page faults: 0 Voluntary context switches: 3322