vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:26:48 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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.583 0.371 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.339 0.573 0.609- 33 0.98 7 1.65 18 0.283 0.490 0.526- 9 1.64 7 1.65 19 0.412 0.632 0.513- 40 0.97 8 1.68 20 0.410 0.639 0.330- 41 0.97 8 1.66 21 0.611 0.322 0.494- 54 0.98 12 1.66 22 0.605 0.446 0.431- 14 1.65 12 1.65 23 0.586 0.210 0.386- 61 0.97 13 1.68 24 0.601 0.211 0.212- 62 0.97 13 1.67 25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76 26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72 27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73 28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76 29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72 30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.73 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.582 0.400- 1 1.10 33 0.363 0.605 0.596- 17 0.98 34 0.364 0.395 0.520- 2 1.10 35 0.355 0.418 0.633- 2 1.10 36 0.403 0.447 0.577- 2 1.10 37 0.491 0.558 0.411- 3 1.10 38 0.457 0.500 0.351- 3 1.10 39 0.460 0.496 0.469- 3 1.10 40 0.437 0.661 0.524- 19 0.97 41 0.439 0.647 0.302- 20 0.97 42 0.225 0.542 0.634- 9 1.49 43 0.205 0.523 0.478- 9 1.49 44 0.162 0.341 0.688- 10 1.49 45 0.198 0.437 0.761- 10 1.49 46 0.272 0.326 0.548- 11 1.49 47 0.193 0.294 0.544- 11 1.49 48 0.254 0.384 0.382- 26 1.02 49 0.199 0.370 0.376- 26 1.02 50 0.127 0.509 0.696- 27 1.02 51 0.105 0.455 0.623- 27 1.02 52 0.568 0.369 0.264- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.610 0.275 0.477- 21 0.98 55 0.504 0.412 0.418- 5 1.10 56 0.522 0.401 0.530- 5 1.10 57 0.506 0.330 0.466- 5 1.10 58 0.501 0.184 0.263- 6 1.10 59 0.501 0.262 0.205- 6 1.10 60 0.490 0.260 0.321- 6 1.10 61 0.589 0.161 0.383- 23 0.97 62 0.588 0.207 0.153- 24 0.97 63 0.671 0.462 0.541- 14 1.49 64 0.680 0.490 0.383- 14 1.49 65 0.612 0.662 0.604- 15 1.49 66 0.623 0.546 0.659- 15 1.49 67 0.560 0.625 0.416- 16 1.50 68 0.626 0.694 0.426- 16 1.49 69 0.604 0.568 0.268- 29 1.02 70 0.652 0.610 0.274- 29 1.02 71 0.714 0.582 0.652- 30 1.02 72 0.709 0.658 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) 0.354790880 0.545419180 0.422447690 0.367415170 0.436385680 0.568902900 0.458927540 0.530393190 0.411839840 0.587203450 0.337302200 0.309411580 0.523315250 0.378984450 0.463177790 0.510314680 0.237599870 0.267976190 0.335753670 0.512320780 0.533496300 0.409909460 0.587863230 0.418174190 0.230530880 0.495916150 0.556089400 0.174859370 0.412964040 0.679485460 0.226441630 0.347200740 0.523589040 0.582520390 0.370641960 0.426501290 0.571212910 0.248257870 0.291533850 0.648735040 0.490698190 0.460084860 0.639684560 0.599482460 0.597517130 0.609287810 0.625407380 0.408127890 0.339050620 0.572557860 0.608758140 0.282835250 0.490245430 0.525511400 0.411615500 0.632008250 0.513454190 0.410259180 0.638841020 0.330450160 0.611271630 0.321660330 0.494440470 0.604993580 0.445812330 0.431415900 0.586487750 0.209558490 0.385773170 0.600904920 0.211369560 0.211557590 0.210855200 0.417243300 0.587557880 0.227679240 0.359484080 0.409945930 0.127317890 0.461246500 0.672361340 0.633199340 0.571753320 0.487153020 0.620442380 0.605931380 0.298663630 0.692548410 0.619405280 0.634145840 0.354400440 0.504978660 0.372407810 0.329810130 0.582493040 0.400426630 0.362799810 0.604762320 0.595651810 0.364079690 0.395380470 0.520426170 0.354749560 0.418344040 0.633414860 0.403125850 0.447394000 0.577157910 0.490798400 0.557826660 0.411238590 0.457480600 0.499626310 0.350999160 0.459717350 0.496383240 0.469416270 0.436875180 0.661343250 0.523593430 0.438688070 0.647285950 0.301753440 0.224766280 0.541632840 0.634068340 0.205031280 0.522565550 0.478387400 0.162004980 0.341255150 0.687676210 0.197917280 0.437374000 0.761321850 0.272385380 0.325571980 0.548488830 0.193307900 0.293825160 0.543959070 0.254100090 0.383617620 0.382130240 0.199206400 0.370341790 0.376045350 0.127167770 0.508882200 0.695987540 0.104678870 0.455321690 0.622533570 0.567757520 0.369087750 0.263513690 0.622524190 0.342444940 0.289780290 0.609528020 0.274540010 0.476974080 0.504385980 0.411798270 0.418226340 0.521968140 0.400804540 0.530495450 0.506466670 0.330146330 0.465594810 0.501045490 0.184465750 0.263338180 0.501024390 0.261726270 0.204603830 0.489888170 0.260433760 0.320763250 0.589260300 0.161232370 0.383465460 0.587692080 0.207243550 0.152868690 0.670768360 0.461943270 0.540741610 0.680422610 0.490314280 0.383407030 0.612175960 0.661536820 0.603979120 0.623340080 0.546394890 0.659070610 0.559534650 0.624743850 0.415715650 0.626297420 0.694245170 0.426008480 0.603934350 0.567717160 0.268304350 0.652051180 0.609707160 0.274218450 0.713838310 0.582121110 0.651640250 0.709473270 0.658318670 0.606748140 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) 0.35479088 0.54541918 0.42244769 0.36741517 0.43638568 0.56890290 0.45892754 0.53039319 0.41183984 0.58720345 0.33730220 0.30941158 0.52331525 0.37898445 0.46317779 0.51031468 0.23759987 0.26797619 0.33575367 0.51232078 0.53349630 0.40990946 0.58786323 0.41817419 0.23053088 0.49591615 0.55608940 0.17485937 0.41296404 0.67948546 0.22644163 0.34720074 0.52358904 0.58252039 0.37064196 0.42650129 0.57121291 0.24825787 0.29153385 0.64873504 0.49069819 0.46008486 0.63968456 0.59948246 0.59751713 0.60928781 0.62540738 0.40812789 0.33905062 0.57255786 0.60875814 0.28283525 0.49024543 0.52551140 0.41161550 0.63200825 0.51345419 0.41025918 0.63884102 0.33045016 0.61127163 0.32166033 0.49444047 0.60499358 0.44581233 0.43141590 0.58648775 0.20955849 0.38577317 0.60090492 0.21136956 0.21155759 0.21085520 0.41724330 0.58755788 0.22767924 0.35948408 0.40994593 0.12731789 0.46124650 0.67236134 0.63319934 0.57175332 0.48715302 0.62044238 0.60593138 0.29866363 0.69254841 0.61940528 0.63414584 0.35440044 0.50497866 0.37240781 0.32981013 0.58249304 0.40042663 0.36279981 0.60476232 0.59565181 0.36407969 0.39538047 0.52042617 0.35474956 0.41834404 0.63341486 0.40312585 0.44739400 0.57715791 0.49079840 0.55782666 0.41123859 0.45748060 0.49962631 0.35099916 0.45971735 0.49638324 0.46941627 0.43687518 0.66134325 0.52359343 0.43868807 0.64728595 0.30175344 0.22476628 0.54163284 0.63406834 0.20503128 0.52256555 0.47838740 0.16200498 0.34125515 0.68767621 0.19791728 0.43737400 0.76132185 0.27238538 0.32557198 0.54848883 0.19330790 0.29382516 0.54395907 0.25410009 0.38361762 0.38213024 0.19920640 0.37034179 0.37604535 0.12716777 0.50888220 0.69598754 0.10467887 0.45532169 0.62253357 0.56775752 0.36908775 0.26351369 0.62252419 0.34244494 0.28978029 0.60952802 0.27454001 0.47697408 0.50438598 0.41179827 0.41822634 0.52196814 0.40080454 0.53049545 0.50646667 0.33014633 0.46559481 0.50104549 0.18446575 0.26333818 0.50102439 0.26172627 0.20460383 0.48988817 0.26043376 0.32076325 0.58926030 0.16123237 0.38346546 0.58769208 0.20724355 0.15286869 0.67076836 0.46194327 0.54074161 0.68042261 0.49031428 0.38340703 0.61217596 0.66153682 0.60397912 0.62334008 0.54639489 0.65907061 0.55953465 0.62474385 0.41571565 0.62629742 0.69424517 0.42600848 0.60393435 0.56771716 0.26830435 0.65205118 0.60970716 0.27421845 0.71383831 0.58212111 0.65164025 0.70947327 0.65831867 0.60674814 position of ions in cartesian coordinates (Angst): 10.64372640 10.90838360 6.33671535 11.02245510 8.72771360 8.53354350 13.76782620 10.60786380 6.17759760 17.61610350 6.74604400 4.64117370 15.69945750 7.57968900 6.94766685 15.30944040 4.75199740 4.01964285 10.07261010 10.24641560 8.00244450 12.29728380 11.75726460 6.27261285 6.91592640 9.91832300 8.34134100 5.24578110 8.25928080 10.19228190 6.79324890 6.94401480 7.85383560 17.47561170 7.41283920 6.39751935 17.13638730 4.96515740 4.37300775 19.46205120 9.81396380 6.90127290 19.19053680 11.98964920 8.96275695 18.27863430 12.50814760 6.12191835 10.17151860 11.45115720 9.13137210 8.48505750 9.80490860 7.88267100 12.34846500 12.64016500 7.70181285 12.30777540 12.77682040 4.95675240 18.33814890 6.43320660 7.41660705 18.14980740 8.91624660 6.47123850 17.59463250 4.19116980 5.78659755 18.02714760 4.22739120 3.17336385 6.32565600 8.34486600 8.81336820 6.83037720 7.18968160 6.14918895 3.81953670 9.22493000 10.08542010 18.99598020 11.43506640 7.30729530 18.61327140 12.11862760 4.47995445 20.77645230 12.38810560 9.51218760 10.63201320 10.09957320 5.58611715 9.89430390 11.64986080 6.00639945 10.88399430 12.09524640 8.93477715 10.92239070 7.90760940 7.80639255 10.64248680 8.36688080 9.50122290 12.09377550 8.94788000 8.65736865 14.72395200 11.15653320 6.16857885 13.72441800 9.99252620 5.26498740 13.79152050 9.92766480 7.04124405 13.10625540 13.22686500 7.85390145 13.16064210 12.94571900 4.52630160 6.74298840 10.83265680 9.51102510 6.15093840 10.45131100 7.17581100 4.86014940 6.82510300 10.31514315 5.93751840 8.74748000 11.41982775 8.17156140 6.51143960 8.22733245 5.79923700 5.87650320 8.15938605 7.62300270 7.67235240 5.73195360 5.97619200 7.40683580 5.64068025 3.81503310 10.17764400 10.43981310 3.14036610 9.10643380 9.33800355 17.03272560 7.38175500 3.95270535 18.67572570 6.84889880 4.34670435 18.28584060 5.49080020 7.15461120 15.13157940 8.23596540 6.27339510 15.65904420 8.01609080 7.95743175 15.19400010 6.60292660 6.98392215 15.03136470 3.68931500 3.95007270 15.03073170 5.23452540 3.06905745 14.69664510 5.20867520 4.81144875 17.67780900 3.22464740 5.75198190 17.63076240 4.14487100 2.29303035 20.12305080 9.23886540 8.11112415 20.41267830 9.80628560 5.75110545 18.36527880 13.23073640 9.05968680 18.70020240 10.92789780 9.88605915 16.78603950 12.49487700 6.23573475 18.78892260 13.88490340 6.39012720 18.11803050 11.35434320 4.02456525 19.56153540 12.19414320 4.11327675 21.41514930 11.64242220 9.77460375 21.28419810 13.16637340 9.10122210 -------------------------------------------------------------------------------------------------------- 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 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2381 Maximum index for augmentation-charges 4250 (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) : 0.1618847E+04 (-0.4228033E+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 = 14852.04737837 -Hartree energ DENC = -20370.17460067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75301414 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01876974 eigenvalues EBANDS = -932.60988528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.84708901 eV energy without entropy = 1618.86585874 energy(sigma->0) = 1618.85334559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320847E+04 (-0.1241943E+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 = 14852.04737837 -Hartree energ DENC = -20370.17460067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75301414 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04724312 eigenvalues EBANDS = -2253.52264099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.00034616 eV energy without entropy = 297.95310303 energy(sigma->0) = 297.98459845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521066E+03 (-0.6485168E+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 = 14852.04737837 -Hartree energ DENC = -20370.17460067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75301414 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01938586 eigenvalues EBANDS = -2905.60137637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.10624648 eV energy without entropy = -354.12563234 energy(sigma->0) = -354.11270843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7914377E+02 (-0.7880279E+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 = 14852.04737837 -Hartree energ DENC = -20370.17460067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75301414 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03031492 eigenvalues EBANDS = -2984.75607323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25001428 eV energy without entropy = -433.28032920 energy(sigma->0) = -433.26011925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1844234E+01 (-0.1841995E+01) number of electron 184.0000002 magnetization augmentation part 8.2933654 magnetization Broyden mixing: rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01 rms(prec ) = 0.44260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -20370.17460067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75301414 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03051592 eigenvalues EBANDS = -2986.60050837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09424843 eV energy without entropy = -435.12476434 energy(sigma->0) = -435.10442040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4603166E+02 (-0.1504775E+02) number of electron 183.9999998 magnetization augmentation part 6.3960847 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01 rms(prec ) = 0.21217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -20796.86430040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10315257 PAW double counting = 10128.03313308 -9982.54720908 entropy T*S EENTRO = 0.04311578 eigenvalues EBANDS = -2534.11956576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06258985 eV energy without entropy = -389.10570563 energy(sigma->0) = -389.07696178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3494092E+01 (-0.1252159E+01) number of electron 183.9999997 magnetization augmentation part 6.1003693 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01 rms(prec ) = 0.10671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -20936.79642456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30582911 PAW double counting = 15034.73751746 -14889.97069420 entropy T*S EENTRO = 0.04440395 eigenvalues EBANDS = -2398.17821326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56849753 eV energy without entropy = -385.61290148 energy(sigma->0) = -385.58329885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1431565E+01 (-0.2531118E+00) number of electron 183.9999997 magnetization augmentation part 6.1985043 magnetization Broyden mixing: rms(total) = 0.43170E+00 rms(broyden)= 0.43162E+00 rms(prec ) = 0.45040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2570 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21007.02831990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27722541 PAW double counting = 17257.48686069 -17112.92926679 entropy T*S EENTRO = 0.02791399 eigenvalues EBANDS = -2330.26043001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13693265 eV energy without entropy = -384.16484664 energy(sigma->0) = -384.14623731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5502813E+00 (-0.9745050E-01) number of electron 183.9999997 magnetization augmentation part 6.1686475 magnetization Broyden mixing: rms(total) = 0.11149E+00 rms(broyden)= 0.11132E+00 rms(prec ) = 0.13111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.3041 1.1133 0.9725 0.9725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21087.11488139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43276791 PAW double counting = 18919.14270912 -18774.88756716 entropy T*S EENTRO = 0.02070485 eigenvalues EBANDS = -2253.46946867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58665137 eV energy without entropy = -383.60735622 energy(sigma->0) = -383.59355299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7330135E-01 (-0.1730176E-01) number of electron 183.9999998 magnetization augmentation part 6.1584179 magnetization Broyden mixing: rms(total) = 0.81334E-01 rms(broyden)= 0.81162E-01 rms(prec ) = 0.97109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 2.2459 1.3658 1.0255 1.0255 0.6192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21105.63329404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99315338 PAW double counting = 19016.05238370 -18871.76699338 entropy T*S EENTRO = 0.04199478 eigenvalues EBANDS = -2235.48967843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51335002 eV energy without entropy = -383.55534481 energy(sigma->0) = -383.52734828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2193355E-01 (-0.5331504E-02) number of electron 183.9999997 magnetization augmentation part 6.1548562 magnetization Broyden mixing: rms(total) = 0.63953E-01 rms(broyden)= 0.63809E-01 rms(prec ) = 0.79957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.0194 2.0194 1.1577 1.1577 0.9306 0.4942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21117.83981852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22433118 PAW double counting = 18999.91744926 -18855.57950578 entropy T*S EENTRO = 0.04214314 eigenvalues EBANDS = -2223.54509971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49141647 eV energy without entropy = -383.53355961 energy(sigma->0) = -383.50546418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1291259E-01 (-0.2240040E-01) number of electron 183.9999997 magnetization augmentation part 6.1555926 magnetization Broyden mixing: rms(total) = 0.44391E-01 rms(broyden)= 0.44244E-01 rms(prec ) = 0.55973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 2.2307 2.2307 1.1816 1.1816 0.9975 0.7630 0.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21135.29225979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54516603 PAW double counting = 18984.75400408 -18840.35025514 entropy T*S EENTRO = 0.03615135 eigenvalues EBANDS = -2206.46039438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47850388 eV energy without entropy = -383.51465523 energy(sigma->0) = -383.49055433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7384318E-02 (-0.1316804E-02) number of electron 183.9999997 magnetization augmentation part 6.1534477 magnetization Broyden mixing: rms(total) = 0.37858E-01 rms(broyden)= 0.37839E-01 rms(prec ) = 0.47113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 2.6484 2.6484 0.9876 0.9876 1.0792 1.0792 0.8148 0.4644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21147.25860800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77911657 PAW double counting = 18989.61933716 -18845.19347250 entropy T*S EENTRO = 0.03708824 eigenvalues EBANDS = -2194.74366500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47111956 eV energy without entropy = -383.50820779 energy(sigma->0) = -383.48348230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2079867E-03 (-0.3504132E-02) number of electron 183.9999997 magnetization augmentation part 6.1506616 magnetization Broyden mixing: rms(total) = 0.40672E-01 rms(broyden)= 0.40568E-01 rms(prec ) = 0.47303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 2.7424 2.7424 1.0430 1.0430 1.1023 1.1023 0.9829 0.4647 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21160.80230163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97598088 PAW double counting = 18959.07300372 -18814.61650729 entropy T*S EENTRO = 0.03833172 eigenvalues EBANDS = -2181.42891892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47132754 eV energy without entropy = -383.50965927 energy(sigma->0) = -383.48410479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1301513E-02 (-0.2589291E-02) number of electron 183.9999998 magnetization augmentation part 6.1489625 magnetization Broyden mixing: rms(total) = 0.27410E-01 rms(broyden)= 0.27316E-01 rms(prec ) = 0.33713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 2.9627 2.5630 1.1406 1.1406 0.9967 0.9967 0.8946 0.8946 0.4110 0.4110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21165.84684706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03965530 PAW double counting = 18951.41424829 -18806.95238012 entropy T*S EENTRO = 0.04137272 eigenvalues EBANDS = -2176.45776214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47262906 eV energy without entropy = -383.51400177 energy(sigma->0) = -383.48641996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2973317E-02 (-0.3570780E-03) number of electron 183.9999997 magnetization augmentation part 6.1497587 magnetization Broyden mixing: rms(total) = 0.18799E-01 rms(broyden)= 0.18792E-01 rms(prec ) = 0.24746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 3.2036 2.5120 1.3388 1.3388 1.0835 1.0886 1.0886 0.8952 0.8952 0.4346 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21168.66667192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06684371 PAW double counting = 18951.52203525 -18807.05850391 entropy T*S EENTRO = 0.04083934 eigenvalues EBANDS = -2173.66922881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47560237 eV energy without entropy = -383.51644171 energy(sigma->0) = -383.48921549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1106962E-01 (-0.3465039E-03) number of electron 183.9999997 magnetization augmentation part 6.1493609 magnetization Broyden mixing: rms(total) = 0.24861E-01 rms(broyden)= 0.24691E-01 rms(prec ) = 0.28704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 3.6517 2.5350 1.4217 1.4217 1.0825 1.0825 1.1003 1.1003 0.9562 0.6055 0.4468 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21174.70918941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11399797 PAW double counting = 18948.23458687 -18803.76572952 entropy T*S EENTRO = 0.03889819 eigenvalues EBANDS = -2167.68832006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48667199 eV energy without entropy = -383.52557018 energy(sigma->0) = -383.49963806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6478550E-02 (-0.2130963E-03) number of electron 183.9999997 magnetization augmentation part 6.1489049 magnetization Broyden mixing: rms(total) = 0.11021E-01 rms(broyden)= 0.10989E-01 rms(prec ) = 0.13455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 4.3583 2.5060 1.6564 1.6564 1.1235 1.1235 1.0960 1.0960 0.9436 0.7683 0.7683 0.4434 0.3565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21179.43889103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14976118 PAW double counting = 18938.70512199 -18794.23285139 entropy T*S EENTRO = 0.03954457 eigenvalues EBANDS = -2163.00491984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49315054 eV energy without entropy = -383.53269511 energy(sigma->0) = -383.50633207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9934525E-02 (-0.2124438E-03) number of electron 183.9999997 magnetization augmentation part 6.1480823 magnetization Broyden mixing: rms(total) = 0.20406E-01 rms(broyden)= 0.20376E-01 rms(prec ) = 0.23327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 4.7353 2.4866 2.2160 1.2929 1.2929 1.0749 1.0749 1.1310 1.1310 0.9788 0.7726 0.5878 0.4500 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21183.92426305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17615120 PAW double counting = 18936.66627507 -18792.19493509 entropy T*S EENTRO = 0.03872988 eigenvalues EBANDS = -2158.55412704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50308507 eV energy without entropy = -383.54181494 energy(sigma->0) = -383.51599503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4458788E-02 (-0.6692619E-04) number of electron 183.9999997 magnetization augmentation part 6.1486001 magnetization Broyden mixing: rms(total) = 0.58146E-02 rms(broyden)= 0.56339E-02 rms(prec ) = 0.66790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 5.1685 2.4796 2.4796 1.4277 1.4277 1.2603 1.2603 1.1260 1.1260 0.9726 0.8114 0.8114 0.5536 0.4509 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21185.54705437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17817646 PAW double counting = 18934.51106151 -18790.03977016 entropy T*S EENTRO = 0.03975719 eigenvalues EBANDS = -2156.93879846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50754386 eV energy without entropy = -383.54730105 energy(sigma->0) = -383.52079625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6076070E-02 (-0.7180329E-04) number of electron 183.9999997 magnetization augmentation part 6.1486303 magnetization Broyden mixing: rms(total) = 0.30460E-02 rms(broyden)= 0.30275E-02 rms(prec ) = 0.37907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 6.0604 2.7464 2.4504 1.4916 1.4916 1.2017 1.2017 1.2247 1.0823 1.0823 0.8769 0.8769 0.8155 0.5548 0.4509 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21186.85863925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17842734 PAW double counting = 18937.63101360 -18793.15945001 entropy T*S EENTRO = 0.03960485 eigenvalues EBANDS = -2155.63366042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51361993 eV energy without entropy = -383.55322478 energy(sigma->0) = -383.52682154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3156228E-02 (-0.1962027E-04) number of electron 183.9999997 magnetization augmentation part 6.1487847 magnetization Broyden mixing: rms(total) = 0.36169E-02 rms(broyden)= 0.36086E-02 rms(prec ) = 0.41659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 6.7140 2.9250 2.4068 1.5636 1.5636 1.1614 1.1614 1.2415 1.1320 1.1320 0.9635 0.9635 0.7641 0.7641 0.5623 0.4506 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21187.59770815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17290849 PAW double counting = 18937.58848230 -18793.11574001 entropy T*S EENTRO = 0.03942011 eigenvalues EBANDS = -2154.89322286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51677615 eV energy without entropy = -383.55619626 energy(sigma->0) = -383.52991619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2384529E-02 (-0.1315785E-04) number of electron 183.9999997 magnetization augmentation part 6.1486986 magnetization Broyden mixing: rms(total) = 0.28864E-02 rms(broyden)= 0.28639E-02 rms(prec ) = 0.34183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5674 7.1630 3.3768 2.2732 1.6051 1.6051 1.3688 1.3688 1.1847 1.1847 1.1625 1.0443 1.0443 0.8562 0.8562 0.7420 0.5727 0.4505 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.00759360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17071249 PAW double counting = 18938.14482716 -18793.67182006 entropy T*S EENTRO = 0.03978433 eigenvalues EBANDS = -2154.48415498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51916068 eV energy without entropy = -383.55894502 energy(sigma->0) = -383.53242213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2475683E-02 (-0.1529309E-04) number of electron 183.9999997 magnetization augmentation part 6.1484300 magnetization Broyden mixing: rms(total) = 0.26914E-02 rms(broyden)= 0.26903E-02 rms(prec ) = 0.30684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 7.5164 3.8652 2.2276 2.2276 1.4144 1.4144 1.1335 1.1335 1.3591 1.3591 1.0225 1.0225 0.8738 0.8738 0.8539 0.8539 0.5679 0.4505 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.20989407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16660839 PAW double counting = 18940.06507413 -18795.59232797 entropy T*S EENTRO = 0.03977138 eigenvalues EBANDS = -2154.27995219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52163637 eV energy without entropy = -383.56140774 energy(sigma->0) = -383.53489349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1193733E-02 (-0.6375177E-05) number of electron 183.9999997 magnetization augmentation part 6.1483283 magnetization Broyden mixing: rms(total) = 0.13102E-02 rms(broyden)= 0.12805E-02 rms(prec ) = 0.14881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6407 8.0115 4.2454 2.4052 2.4052 1.5137 1.5137 1.1401 1.1401 1.2447 1.2447 1.0643 0.9869 0.9869 0.9735 0.9735 0.7953 0.7953 0.5674 0.4506 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.29852641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16465746 PAW double counting = 18941.43759119 -18796.96470094 entropy T*S EENTRO = 0.03954989 eigenvalues EBANDS = -2154.19048526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52283010 eV energy without entropy = -383.56237999 energy(sigma->0) = -383.53601340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4028258E-03 (-0.2417085E-05) number of electron 183.9999997 magnetization augmentation part 6.1484395 magnetization Broyden mixing: rms(total) = 0.62286E-03 rms(broyden)= 0.61959E-03 rms(prec ) = 0.70679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 8.0826 4.2786 2.4572 2.4572 1.6307 1.6307 1.1342 1.1342 1.2195 1.2195 1.1052 1.0274 1.0274 1.0470 1.0470 0.8355 0.8355 0.7812 0.5671 0.4506 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.30817514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16285132 PAW double counting = 18940.93735544 -18796.46427641 entropy T*S EENTRO = 0.03965063 eigenvalues EBANDS = -2154.17972274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52323293 eV energy without entropy = -383.56288356 energy(sigma->0) = -383.53644980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2263841E-03 (-0.6374189E-06) number of electron 183.9999997 magnetization augmentation part 6.1484577 magnetization Broyden mixing: rms(total) = 0.47170E-03 rms(broyden)= 0.47128E-03 rms(prec ) = 0.55250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 8.5335 5.1367 2.6547 2.6547 1.6734 1.6734 1.4043 1.4043 1.1252 1.1252 1.1630 1.0216 1.0216 1.0363 1.0363 0.8793 0.8793 0.8259 0.8259 0.5672 0.4506 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.31740248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16278638 PAW double counting = 18940.23886437 -18795.76581983 entropy T*S EENTRO = 0.03965528 eigenvalues EBANDS = -2154.17062701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52345931 eV energy without entropy = -383.56311459 energy(sigma->0) = -383.53667774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2251645E-03 (-0.1195932E-05) number of electron 183.9999997 magnetization augmentation part 6.1484342 magnetization Broyden mixing: rms(total) = 0.33756E-03 rms(broyden)= 0.33438E-03 rms(prec ) = 0.39145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 8.5748 5.1811 2.7906 2.5491 1.6810 1.6810 1.4271 1.4271 1.1214 1.1214 1.0304 1.0304 1.0982 1.0982 1.0695 0.8915 0.8915 0.8211 0.8211 0.7758 0.3552 0.4506 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32152367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16246906 PAW double counting = 18939.98680763 -18795.51381985 entropy T*S EENTRO = 0.03961972 eigenvalues EBANDS = -2154.16632134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52368447 eV energy without entropy = -383.56330420 energy(sigma->0) = -383.53689105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3804102E-04 (-0.1546408E-06) number of electron 183.9999997 magnetization augmentation part 6.1484228 magnetization Broyden mixing: rms(total) = 0.25894E-03 rms(broyden)= 0.25885E-03 rms(prec ) = 0.30874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7241 8.7080 5.5970 3.1081 2.5505 1.8457 1.8457 1.3852 1.3852 1.1222 1.1222 1.4532 1.2675 1.0564 1.0564 1.0114 1.0114 1.0813 0.8680 0.8680 0.8310 0.8310 0.5673 0.4506 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32704781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16267348 PAW double counting = 18940.13040867 -18795.65739824 entropy T*S EENTRO = 0.03962325 eigenvalues EBANDS = -2154.16106583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52372252 eV energy without entropy = -383.56334576 energy(sigma->0) = -383.53693027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.8079384E-04 (-0.3041120E-06) number of electron 183.9999997 magnetization augmentation part 6.1484294 magnetization Broyden mixing: rms(total) = 0.10023E-03 rms(broyden)= 0.98659E-04 rms(prec ) = 0.11582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7167 8.8107 5.7256 3.4004 2.3841 2.3841 1.6328 1.6328 1.3487 1.3487 1.1179 1.1179 1.0565 1.0565 1.1039 1.1039 0.9488 0.9488 1.0301 0.8491 0.8491 0.8978 0.7972 0.3552 0.4506 0.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32470712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16262070 PAW double counting = 18940.02884933 -18795.55586501 entropy T*S EENTRO = 0.03963567 eigenvalues EBANDS = -2154.16342085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52380331 eV energy without entropy = -383.56343898 energy(sigma->0) = -383.53701520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1260097E-04 (-0.7076710E-07) number of electron 183.9999997 magnetization augmentation part 6.1484307 magnetization Broyden mixing: rms(total) = 0.87388E-04 rms(broyden)= 0.87324E-04 rms(prec ) = 0.10053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 8.8038 5.7890 3.3296 2.3993 2.3993 1.7707 1.7707 1.1202 1.1202 1.2681 1.2681 1.2398 1.2398 1.1601 1.0920 1.0920 1.0269 1.0269 0.3552 0.4506 0.5673 0.8843 0.8843 0.8835 0.7924 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32735541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16271498 PAW double counting = 18940.00145326 -18795.52848069 entropy T*S EENTRO = 0.03963461 eigenvalues EBANDS = -2154.16086663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52381591 eV energy without entropy = -383.56345052 energy(sigma->0) = -383.53702745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1443722E-04 (-0.4598661E-07) number of electron 183.9999997 magnetization augmentation part 6.1484285 magnetization Broyden mixing: rms(total) = 0.56103E-04 rms(broyden)= 0.56036E-04 rms(prec ) = 0.65823E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7604 8.9247 6.2718 4.1789 2.7009 2.3714 1.6587 1.6587 1.5245 1.3206 1.3206 1.2889 1.2889 1.1212 1.1212 1.1266 1.1266 0.9544 0.9544 0.9311 0.9311 0.8508 0.8508 0.8735 0.8060 0.3552 0.4506 0.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32417335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16264775 PAW double counting = 18940.07842785 -18795.60545343 entropy T*S EENTRO = 0.03963436 eigenvalues EBANDS = -2154.16399750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52383035 eV energy without entropy = -383.56346470 energy(sigma->0) = -383.53704180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1019990E-04 (-0.4075754E-07) number of electron 183.9999997 magnetization augmentation part 6.1484298 magnetization Broyden mixing: rms(total) = 0.66929E-04 rms(broyden)= 0.66830E-04 rms(prec ) = 0.75352E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7381 8.9389 6.3480 4.2164 2.6830 2.4208 1.7005 1.7005 1.3777 1.3777 1.2361 1.2361 1.1299 1.1299 1.4235 1.0092 1.0092 1.0914 1.0914 0.9851 0.9851 0.3552 0.4506 0.5673 0.8544 0.8544 0.8094 0.8094 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32347568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16261009 PAW double counting = 18940.01778274 -18795.54480209 entropy T*S EENTRO = 0.03963435 eigenvalues EBANDS = -2154.16467394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52384055 eV energy without entropy = -383.56347490 energy(sigma->0) = -383.53705200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1981127E-05 (-0.9718666E-08) number of electron 183.9999997 magnetization augmentation part 6.1484298 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.04737837 -Hartree energ DENC = -21188.32325931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16261216 PAW double counting = 18940.00970583 -18795.53673455 entropy T*S EENTRO = 0.03963095 eigenvalues EBANDS = -2154.16488158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52384253 eV energy without entropy = -383.56347348 energy(sigma->0) = -383.53705285 -------------------------------------------------------------------------------------------------------- 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 -57.6083 2 -57.5289 3 -57.9117 4 -57.7052 5 -57.6131 6 -58.0370 7 -93.1776 8 -93.4674 9 -93.2833 10 -93.0026 11 -92.9560 12 -93.2411 13 -93.6024 14 -93.2936 15 -93.0317 16 -93.1740 17 -79.4803 18 -79.9168 19 -80.4060 20 -80.1595 21 -79.5612 22 -79.9284 23 -80.5183 24 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0.31353 0.52205 1.10215 augment 10.06100 9.30646 11.91731 -2.13964 -0.59647 -0.49894 Kinetic 2734.30739 2716.73983 2758.87386 -41.66284 -13.31777 -13.00832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2916826 -10.7452830 -11.4423637 -0.3075045 0.1297090 0.0804546 in kB -2.0101420 -1.9128721 -2.0369662 -0.0547419 0.0230908 0.0143225 external PRESSURE = -1.9866601 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 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-.455E-12 -.568E-13 0.424E+02 -.219E+02 -.927E+02 -.304E-03 -.437E-03 -.140E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64373 10.90838 6.33672 0.003054 0.005591 -0.000511 11.02246 8.72771 8.53354 0.003360 0.001188 -0.002614 13.76783 10.60786 6.17760 0.003518 0.008951 -0.002079 17.61610 6.74604 4.64117 0.007843 0.007697 0.001474 15.69946 7.57969 6.94767 0.011833 -0.006466 -0.009125 15.30944 4.75200 4.01964 0.004140 0.002149 0.003467 10.07261 10.24642 8.00244 -0.030091 -0.015854 -0.009308 12.29728 11.75726 6.27261 -0.019818 0.010795 0.002050 6.91593 9.91832 8.34134 -0.039011 -0.000054 0.011156 5.24578 8.25928 10.19228 0.002211 0.003136 -0.007506 6.79325 6.94401 7.85384 -0.003675 0.008066 -0.001916 17.47561 7.41284 6.39752 0.002510 -0.035611 0.009396 17.13639 4.96516 4.37301 0.000572 -0.003619 -0.000366 19.46205 9.81396 6.90127 -0.009797 -0.027515 0.014430 19.19054 11.98965 8.96276 0.082188 0.024343 0.057529 18.27863 12.50815 6.12192 -0.022900 0.003854 0.082595 10.17152 11.45116 9.13137 0.006122 0.008070 0.004015 8.48506 9.80491 7.88267 0.065285 0.004106 -0.008280 12.34847 12.64016 7.70181 -0.002337 0.013080 -0.003116 12.30778 12.77682 4.95675 0.007868 0.021142 0.001552 18.33815 6.43321 7.41661 0.012356 0.007888 -0.014991 18.14981 8.91625 6.47124 0.022248 0.026045 0.009606 17.59463 4.19117 5.78660 0.001495 0.005327 -0.004093 18.02715 4.22739 3.17336 0.004883 0.002590 0.004531 6.32566 8.34487 8.81337 0.000883 -0.001937 -0.003743 6.83038 7.18968 6.14919 0.003556 -0.003817 0.003811 3.81954 9.22493 10.08542 0.004777 -0.000681 0.007359 18.99598 11.43507 7.30730 -0.014601 0.004561 -0.044840 18.61327 12.11863 4.47995 0.070907 -0.056633 -0.116306 20.77645 12.38811 9.51219 -0.151332 -0.023117 -0.003075 10.63201 10.09957 5.58612 0.002965 0.005866 0.001738 9.89430 11.64986 6.00640 -0.011909 -0.003642 -0.000485 10.88399 12.09525 8.93478 -0.006652 -0.006105 0.001678 10.92239 7.90761 7.80639 0.000176 -0.003612 0.000444 10.64249 8.36688 9.50122 0.000045 -0.001401 0.002859 12.09378 8.94788 8.65737 -0.000350 -0.002394 -0.000307 14.72395 11.15653 6.16858 -0.015062 0.004662 -0.002252 13.72442 9.99253 5.26499 -0.005862 0.015228 0.007798 13.79152 9.92766 7.04124 -0.010858 0.017032 -0.006273 13.10626 13.22687 7.85390 -0.007683 0.003979 0.002024 13.16064 12.94572 4.52630 -0.019550 0.005328 0.004134 6.74299 10.83266 9.51103 0.002442 -0.002660 -0.004672 6.15094 10.45131 7.17581 0.003295 -0.002085 -0.000952 4.86015 6.82510 10.31514 0.002456 -0.000853 0.005142 5.93752 8.74748 11.41983 0.003532 0.003688 0.000948 8.17156 6.51144 8.22733 -0.002026 -0.002529 -0.001964 5.79924 5.87650 8.15939 -0.001696 -0.003210 0.000717 7.62300 7.67235 5.73195 -0.003611 -0.002959 0.001816 5.97619 7.40684 5.64068 -0.004846 0.001144 -0.001772 3.81503 10.17764 10.43981 0.002433 -0.000070 -0.001423 3.14037 9.10643 9.33800 -0.001626 -0.001988 -0.002038 17.03273 7.38175 3.95271 0.003964 -0.000301 0.007031 18.67573 6.84890 4.34670 0.000802 -0.002023 -0.004038 18.28584 5.49080 7.15461 0.010524 -0.010921 0.001605 15.13158 8.23597 6.27340 0.003989 -0.022901 -0.000048 15.65904 8.01609 7.95743 -0.000445 -0.010760 -0.001433 15.19400 6.60293 6.98392 0.013419 -0.016482 0.006845 15.03136 3.68932 3.95007 0.002850 -0.002696 0.002695 15.03073 5.23453 3.06906 -0.002834 -0.000818 0.004266 14.69665 5.20868 4.81145 0.001495 -0.002875 0.001990 17.67781 3.22465 5.75198 0.006928 -0.002902 -0.003252 17.63076 4.14487 2.29303 -0.005077 0.001570 -0.008929 20.12305 9.23887 8.11112 -0.003628 0.004222 -0.009191 20.41268 9.80629 5.75111 0.000584 0.001422 -0.005877 18.36528 13.23074 9.05969 -0.005305 0.005237 -0.005573 18.70020 10.92790 9.88606 -0.000270 -0.000210 -0.004597 16.78604 12.49488 6.23573 0.003021 0.001877 -0.000318 18.78892 13.88490 6.39013 0.002615 0.000660 -0.006964 18.11803 11.35434 4.02457 0.010440 0.035668 0.014674 19.56154 12.19414 4.11328 -0.072208 -0.009586 0.029700 21.41515 11.64242 9.77460 0.038568 -0.035473 0.013327 21.28420 13.16637 9.10122 0.036910 0.050597 -0.020172 ----------------------------------------------------------------------------------- total drift: -0.018932 -0.038944 0.028242 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5238425288 eV energy without entropy= -383.5634734818 energy(sigma->0) = -383.53705285 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.506 0.017 2.195 4 0.672 1.492 0.013 2.177 5 0.672 1.507 0.017 2.196 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.334 1.959 8 0.672 0.961 0.317 1.950 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.667 0.960 0.335 1.962 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.273 1.913 15 0.678 0.981 0.237 1.896 16 0.679 0.979 0.239 1.898 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 1.246 2.942 0.011 4.199 21 1.245 2.946 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 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.963 2.236 0.014 3.212 30 0.963 2.236 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 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.154 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 0.152 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 0.152 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 298.152 User time (sec): 293.609 System time (sec): 4.543 Elapsed time (sec): 298.236 Maximum memory used (kb): 2906968. Average memory used (kb): N/A Minor page faults: 265631 Major page faults: 0 Voluntary context switches: 3475