vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:16:55 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 56 1.10 57 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 0.230 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 0.582 0.371 0.426- 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 1.74 15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 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 0.360 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 1.74 16 1.75 15 1.76 29 0.620 0.606 0.298- 70 1.01 69 1.02 16 1.72 30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.583 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 0.458 0.499 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 0.549- 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 0.622- 27 1.02 52 0.568 0.369 0.263- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.609 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 0.465- 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 0.384- 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 0.661 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 1.01 71 0.714 0.582 0.652- 30 1.02 72 0.710 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) 0.354801390 0.545419890 0.422456530 0.367399350 0.436456540 0.568888030 0.458997790 0.530205460 0.411886600 0.587181830 0.337275930 0.309428410 0.523264890 0.379221670 0.463127990 0.510328760 0.237558220 0.267927980 0.335720730 0.512376110 0.533462710 0.409962260 0.587700420 0.418209840 0.230476380 0.495997060 0.556148020 0.174832970 0.412993930 0.679452670 0.226449860 0.347274590 0.523606330 0.582449490 0.370691530 0.426457320 0.571216050 0.248201320 0.291551170 0.648744370 0.490620610 0.460085110 0.639702490 0.599410950 0.597531680 0.609322410 0.625405350 0.408116560 0.339037020 0.572649960 0.608740680 0.282857480 0.490356090 0.525516770 0.411643590 0.631960960 0.513390350 0.410331120 0.638596330 0.330434100 0.611101660 0.321715420 0.494470020 0.605024140 0.445830840 0.431407290 0.586490950 0.209514200 0.385782600 0.600909850 0.211249490 0.211626820 0.210860570 0.417285800 0.587586940 0.227684440 0.359595260 0.409988320 0.127307390 0.461295390 0.672313740 0.633230540 0.571698570 0.487181180 0.620471570 0.606095860 0.298288020 0.692448230 0.619222760 0.633898470 0.354359060 0.505002900 0.372409530 0.329864310 0.582558290 0.400431940 0.362786160 0.604822250 0.595681620 0.364068190 0.395450840 0.520407590 0.354726790 0.418386940 0.633392730 0.403114230 0.447431980 0.577166190 0.490831910 0.557664150 0.411245470 0.457586730 0.499496410 0.351049570 0.459913300 0.496115310 0.469339310 0.436880120 0.661308430 0.523602380 0.438695770 0.647268750 0.301720540 0.224739750 0.541685240 0.634115410 0.205005990 0.522605080 0.478429240 0.161963050 0.341291800 0.687602430 0.197880260 0.437354630 0.761341550 0.272377980 0.325626740 0.548524770 0.193316030 0.293887450 0.543945890 0.254103890 0.383674810 0.382109590 0.199202290 0.370364580 0.376039030 0.127136700 0.508906550 0.696015100 0.104650040 0.455364560 0.622494940 0.567750990 0.369019730 0.263474880 0.622507310 0.342394190 0.289839780 0.609481040 0.274576740 0.476947420 0.504229620 0.412099670 0.418451740 0.521937650 0.400914290 0.530494220 0.506378240 0.330409230 0.465468010 0.501005660 0.184446650 0.263276850 0.501060790 0.261699880 0.204553280 0.489899060 0.260429170 0.320674600 0.589205230 0.161167670 0.383527210 0.587716780 0.207164700 0.152883840 0.670776190 0.461904490 0.540747060 0.680467710 0.490278360 0.383425050 0.612215000 0.661499380 0.604135190 0.623372240 0.546428290 0.659199590 0.559571770 0.624608360 0.415760900 0.626322340 0.694255130 0.426177760 0.604078900 0.567714900 0.268483000 0.651995970 0.609671820 0.274264660 0.713903930 0.581962110 0.651684600 0.709503420 0.658337350 0.606589550 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) 0.35480139 0.54541989 0.42245653 0.36739935 0.43645654 0.56888803 0.45899779 0.53020546 0.41188660 0.58718183 0.33727593 0.30942841 0.52326489 0.37922167 0.46312799 0.51032876 0.23755822 0.26792798 0.33572073 0.51237611 0.53346271 0.40996226 0.58770042 0.41820984 0.23047638 0.49599706 0.55614802 0.17483297 0.41299393 0.67945267 0.22644986 0.34727459 0.52360633 0.58244949 0.37069153 0.42645732 0.57121605 0.24820132 0.29155117 0.64874437 0.49062061 0.46008511 0.63970249 0.59941095 0.59753168 0.60932241 0.62540535 0.40811656 0.33903702 0.57264996 0.60874068 0.28285748 0.49035609 0.52551677 0.41164359 0.63196096 0.51339035 0.41033112 0.63859633 0.33043410 0.61110166 0.32171542 0.49447002 0.60502414 0.44583084 0.43140729 0.58649095 0.20951420 0.38578260 0.60090985 0.21124949 0.21162682 0.21086057 0.41728580 0.58758694 0.22768444 0.35959526 0.40998832 0.12730739 0.46129539 0.67231374 0.63323054 0.57169857 0.48718118 0.62047157 0.60609586 0.29828802 0.69244823 0.61922276 0.63389847 0.35435906 0.50500290 0.37240953 0.32986431 0.58255829 0.40043194 0.36278616 0.60482225 0.59568162 0.36406819 0.39545084 0.52040759 0.35472679 0.41838694 0.63339273 0.40311423 0.44743198 0.57716619 0.49083191 0.55766415 0.41124547 0.45758673 0.49949641 0.35104957 0.45991330 0.49611531 0.46933931 0.43688012 0.66130843 0.52360238 0.43869577 0.64726875 0.30172054 0.22473975 0.54168524 0.63411541 0.20500599 0.52260508 0.47842924 0.16196305 0.34129180 0.68760243 0.19788026 0.43735463 0.76134155 0.27237798 0.32562674 0.54852477 0.19331603 0.29388745 0.54394589 0.25410389 0.38367481 0.38210959 0.19920229 0.37036458 0.37603903 0.12713670 0.50890655 0.69601510 0.10465004 0.45536456 0.62249494 0.56775099 0.36901973 0.26347488 0.62250731 0.34239419 0.28983978 0.60948104 0.27457674 0.47694742 0.50422962 0.41209967 0.41845174 0.52193765 0.40091429 0.53049422 0.50637824 0.33040923 0.46546801 0.50100566 0.18444665 0.26327685 0.50106079 0.26169988 0.20455328 0.48989906 0.26042917 0.32067460 0.58920523 0.16116767 0.38352721 0.58771678 0.20716470 0.15288384 0.67077619 0.46190449 0.54074706 0.68046771 0.49027836 0.38342505 0.61221500 0.66149938 0.60413519 0.62337224 0.54642829 0.65919959 0.55957177 0.62460836 0.41576090 0.62632234 0.69425513 0.42617776 0.60407890 0.56771490 0.26848300 0.65199597 0.60967182 0.27426466 0.71390393 0.58196211 0.65168460 0.70950342 0.65833735 0.60658955 position of ions in cartesian coordinates (Angst): 10.64404170 10.90839780 6.33684795 11.02198050 8.72913080 8.53332045 13.76993370 10.60410920 6.17829900 17.61545490 6.74551860 4.64142615 15.69794670 7.58443340 6.94691985 15.30986280 4.75116440 4.01891970 10.07162190 10.24752220 8.00194065 12.29886780 11.75400840 6.27314760 6.91429140 9.91994120 8.34222030 5.24498910 8.25987860 10.19179005 6.79349580 6.94549180 7.85409495 17.47348470 7.41383060 6.39685980 17.13648150 4.96402640 4.37326755 19.46233110 9.81241220 6.90127665 19.19107470 11.98821900 8.96297520 18.27967230 12.50810700 6.12174840 10.17111060 11.45299920 9.13111020 8.48572440 9.80712180 7.88275155 12.34930770 12.63921920 7.70085525 12.30993360 12.77192660 4.95651150 18.33304980 6.43430840 7.41705030 18.15072420 8.91661680 6.47110935 17.59472850 4.19028400 5.78673900 18.02729550 4.22498980 3.17440230 6.32581710 8.34571600 8.81380410 6.83053320 7.19190520 6.14982480 3.81922170 9.22590780 10.08470610 18.99691620 11.43397140 7.30771770 18.61414710 12.12191720 4.47432030 20.77344690 12.38445520 9.50847705 10.63077180 10.10005800 5.58614295 9.89592930 11.65116580 6.00647910 10.88358480 12.09644500 8.93522430 10.92204570 7.90901680 7.80611385 10.64180370 8.36773880 9.50089095 12.09342690 8.94863960 8.65749285 14.72495730 11.15328300 6.16868205 13.72760190 9.98992820 5.26574355 13.79739900 9.92230620 7.04008965 13.10640360 13.22616860 7.85403570 13.16087310 12.94537500 4.52580810 6.74219250 10.83370480 9.51173115 6.15017970 10.45210160 7.17643860 4.85889150 6.82583600 10.31403645 5.93640780 8.74709260 11.42012325 8.17133940 6.51253480 8.22787155 5.79948090 5.87774900 8.15918835 7.62311670 7.67349620 5.73164385 5.97606870 7.40729160 5.64058545 3.81410100 10.17813100 10.44022650 3.13950120 9.10729120 9.33742410 17.03252970 7.38039460 3.95212320 18.67521930 6.84788380 4.34759670 18.28443120 5.49153480 7.15421130 15.12688860 8.24199340 6.27677610 15.65812950 8.01828580 7.95741330 15.19134720 6.60818460 6.98202015 15.03016980 3.68893300 3.94915275 15.03182370 5.23399760 3.06829920 14.69697180 5.20858340 4.81011900 17.67615690 3.22335340 5.75290815 17.63150340 4.14329400 2.29325760 20.12328570 9.23808980 8.11120590 20.41403130 9.80556720 5.75137575 18.36645000 13.22998760 9.06202785 18.70116720 10.92856580 9.88799385 16.78715310 12.49216720 6.23641350 18.78967020 13.88510260 6.39266640 18.12236700 11.35429800 4.02724500 19.55987910 12.19343640 4.11396990 21.41711790 11.63924220 9.77526900 21.28510260 13.16674700 9.09884325 -------------------------------------------------------------------------------------------------------- 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 1508446. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2378 Maximum index for augmentation-charges 4253 (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) : 0.1618970E+04 (-0.4228061E+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 = 14854.41404396 -Hartree energ DENC = -20372.40065622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76066044 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01766432 eigenvalues EBANDS = -932.63651468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.96982137 eV energy without entropy = 1618.98748569 energy(sigma->0) = 1618.97570948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320950E+04 (-0.1241986E+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 = 14854.41404396 -Hartree energ DENC = -20372.40065622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76066044 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04753770 eigenvalues EBANDS = -2253.65123902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.02029905 eV energy without entropy = 297.97276135 energy(sigma->0) = 298.00445315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521292E+03 (-0.6485521E+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 = 14854.41404396 -Hartree energ DENC = -20372.40065622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76066044 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01936274 eigenvalues EBANDS = -2905.75230651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.10894340 eV energy without entropy = -354.12830614 energy(sigma->0) = -354.11539764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7915149E+02 (-0.7881067E+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 = 14854.41404396 -Hartree energ DENC = -20372.40065622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76066044 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03039358 eigenvalues EBANDS = -2984.91482297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26042902 eV energy without entropy = -433.29082260 energy(sigma->0) = -433.27056021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1844739E+01 (-0.1842484E+01) number of electron 184.0000008 magnetization augmentation part 8.2941802 magnetization Broyden mixing: rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01 rms(prec ) = 0.44266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -20372.40065622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76066044 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03058954 eigenvalues EBANDS = -2986.75975819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10516828 eV energy without entropy = -435.13575782 energy(sigma->0) = -435.11536479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4604329E+02 (-0.1504826E+02) number of electron 184.0000004 magnetization augmentation part 6.3971165 magnetization Broyden mixing: rms(total) = 0.20845E+01 rms(broyden)= 0.20838E+01 rms(prec ) = 0.21224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -20799.18034763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11334205 PAW double counting = 10129.14535481 -9983.66108992 entropy T*S EENTRO = 0.04272512 eigenvalues EBANDS = -2534.17761400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06188003 eV energy without entropy = -389.10460514 energy(sigma->0) = -389.07612173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3494701E+01 (-0.1253877E+01) number of electron 184.0000003 magnetization augmentation part 6.1011204 magnetization Broyden mixing: rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -20939.18458872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31889036 PAW double counting = 15039.30939433 -14894.54499232 entropy T*S EENTRO = 0.04411982 eigenvalues EBANDS = -2398.16575175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56717873 eV energy without entropy = -385.61129855 energy(sigma->0) = -385.58188534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1432589E+01 (-0.2535366E+00) number of electron 184.0000003 magnetization augmentation part 6.1988971 magnetization Broyden mixing: rms(total) = 0.43216E+00 rms(broyden)= 0.43208E+00 rms(prec ) = 0.45085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2563 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21009.42753292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28799195 PAW double counting = 17261.52413222 -17116.96926952 entropy T*S EENTRO = 0.02841901 eigenvalues EBANDS = -2330.23407996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13458968 eV energy without entropy = -384.16300869 energy(sigma->0) = -384.14406268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5481903E+00 (-0.9997097E-01) number of electron 184.0000003 magnetization augmentation part 6.1694593 magnetization Broyden mixing: rms(total) = 0.11004E+00 rms(broyden)= 0.10988E+00 rms(prec ) = 0.12958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 2.3024 1.1234 0.9771 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21089.54053247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44182308 PAW double counting = 18923.49938140 -18779.24639794 entropy T*S EENTRO = 0.01896482 eigenvalues EBANDS = -2253.41538785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58639940 eV energy without entropy = -383.60536422 energy(sigma->0) = -383.59272101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7598729E-01 (-0.1503568E-01) number of electron 184.0000004 magnetization augmentation part 6.1589077 magnetization Broyden mixing: rms(total) = 0.76909E-01 rms(broyden)= 0.76796E-01 rms(prec ) = 0.92745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 2.2380 1.3847 1.0304 1.0304 0.6814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21108.36925693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00966675 PAW double counting = 19020.47783006 -18876.19394773 entropy T*S EENTRO = 0.04102543 eigenvalues EBANDS = -2235.13147926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51041211 eV energy without entropy = -383.55143755 energy(sigma->0) = -383.52408726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2336606E-01 (-0.3386716E-02) number of electron 184.0000003 magnetization augmentation part 6.1557780 magnetization Broyden mixing: rms(total) = 0.52563E-01 rms(broyden)= 0.52525E-01 rms(prec ) = 0.68202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.1272 2.1272 1.1808 1.1808 0.9887 0.6373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21121.27173649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25108782 PAW double counting = 19002.57735498 -18858.23701645 entropy T*S EENTRO = 0.04251134 eigenvalues EBANDS = -2222.50499679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48704605 eV energy without entropy = -383.52955739 energy(sigma->0) = -383.50121650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1614255E-01 (-0.1132362E-01) number of electron 184.0000003 magnetization augmentation part 6.1556278 magnetization Broyden mixing: rms(total) = 0.47399E-01 rms(broyden)= 0.47286E-01 rms(prec ) = 0.57985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.2439 2.2439 1.1761 1.1761 0.9447 0.8656 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21143.22761009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67098248 PAW double counting = 18993.43156146 -18849.01800459 entropy T*S EENTRO = 0.04088900 eigenvalues EBANDS = -2201.02447131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47090350 eV energy without entropy = -383.51179250 energy(sigma->0) = -383.48453316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7105659E-02 (-0.1216142E-02) number of electron 184.0000003 magnetization augmentation part 6.1531117 magnetization Broyden mixing: rms(total) = 0.35037E-01 rms(broyden)= 0.35019E-01 rms(prec ) = 0.44823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 2.3684 2.3684 1.2006 1.2006 1.0549 0.7639 0.7639 0.6042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21150.95726856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81099992 PAW double counting = 18991.92862434 -18847.50453187 entropy T*S EENTRO = 0.04286385 eigenvalues EBANDS = -2193.44023506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46379784 eV energy without entropy = -383.50666169 energy(sigma->0) = -383.47808579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4670047E-02 (-0.3483068E-02) number of electron 184.0000003 magnetization augmentation part 6.1511132 magnetization Broyden mixing: rms(total) = 0.45491E-01 rms(broyden)= 0.45266E-01 rms(prec ) = 0.53382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 2.8315 2.6935 1.0162 1.0162 1.0887 1.0887 0.8631 0.4812 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21159.51686241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92850165 PAW double counting = 18977.05827317 -18832.61623355 entropy T*S EENTRO = 0.04055061 eigenvalues EBANDS = -2185.01844690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46846788 eV energy without entropy = -383.50901849 energy(sigma->0) = -383.48198475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8485947E-03 (-0.9245808E-03) number of electron 184.0000003 magnetization augmentation part 6.1509829 magnetization Broyden mixing: rms(total) = 0.16017E-01 rms(broyden)= 0.15900E-01 rms(prec ) = 0.21991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 3.0854 2.5195 1.1313 1.1313 1.1017 1.1017 1.0203 0.7697 0.4598 0.4598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21168.21950829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04444221 PAW double counting = 18955.18936869 -18810.72504157 entropy T*S EENTRO = 0.04096854 eigenvalues EBANDS = -2176.45359842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46761929 eV energy without entropy = -383.50858783 energy(sigma->0) = -383.48127547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8149942E-02 (-0.5023810E-03) number of electron 184.0000003 magnetization augmentation part 6.1493101 magnetization Broyden mixing: rms(total) = 0.13819E-01 rms(broyden)= 0.13788E-01 rms(prec ) = 0.18858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 3.5817 2.4593 1.6942 1.0703 1.0703 1.1395 1.1395 0.7914 0.7914 0.4552 0.4552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21173.22823347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10345442 PAW double counting = 18955.78235620 -18811.31999264 entropy T*S EENTRO = 0.04023112 eigenvalues EBANDS = -2171.50933441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47576923 eV energy without entropy = -383.51600035 energy(sigma->0) = -383.48917960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1303094E-01 (-0.7504977E-03) number of electron 184.0000003 magnetization augmentation part 6.1495143 magnetization Broyden mixing: rms(total) = 0.13525E-01 rms(broyden)= 0.13469E-01 rms(prec ) = 0.16143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 4.0457 2.4722 1.8917 1.0224 1.0224 1.2290 1.0415 1.0415 0.6941 0.6941 0.4425 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21181.36194379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16316006 PAW double counting = 18941.85901134 -18797.39205629 entropy T*S EENTRO = 0.04049845 eigenvalues EBANDS = -2163.45321950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48880017 eV energy without entropy = -383.52929862 energy(sigma->0) = -383.50229965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5705645E-02 (-0.3213392E-03) number of electron 184.0000003 magnetization augmentation part 6.1493668 magnetization Broyden mixing: rms(total) = 0.12903E-01 rms(broyden)= 0.12858E-01 rms(prec ) = 0.15381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 4.6720 2.4512 2.0527 1.0743 1.0743 1.2323 1.2323 1.0785 0.8718 0.6948 0.6471 0.4484 0.4484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21184.64494094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18317086 PAW double counting = 18937.06765682 -18792.59910739 entropy T*S EENTRO = 0.03942351 eigenvalues EBANDS = -2160.19645823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49450581 eV energy without entropy = -383.53392933 energy(sigma->0) = -383.50764699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7976980E-02 (-0.9752411E-04) number of electron 184.0000003 magnetization augmentation part 6.1492051 magnetization Broyden mixing: rms(total) = 0.63114E-02 rms(broyden)= 0.62198E-02 rms(prec ) = 0.76331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 5.5406 2.7298 2.4340 1.3996 1.0905 1.0905 1.1167 1.1167 0.9531 0.9531 0.6207 0.6207 0.4521 0.4521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21187.71898217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19626538 PAW double counting = 18937.12925999 -18792.66027998 entropy T*S EENTRO = 0.04007008 eigenvalues EBANDS = -2157.14456566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50248279 eV energy without entropy = -383.54255288 energy(sigma->0) = -383.51583949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7671962E-02 (-0.7156969E-04) number of electron 184.0000003 magnetization augmentation part 6.1490953 magnetization Broyden mixing: rms(total) = 0.28097E-02 rms(broyden)= 0.28040E-02 rms(prec ) = 0.36741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 6.5336 2.9812 2.4713 1.5125 1.3320 1.3320 0.9993 0.9993 1.0466 1.0466 0.8471 0.6426 0.6426 0.4516 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21189.69168789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19309040 PAW double counting = 18939.20057373 -18794.73165607 entropy T*S EENTRO = 0.03983483 eigenvalues EBANDS = -2155.17605930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51015476 eV energy without entropy = -383.54998959 energy(sigma->0) = -383.52343303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5100060E-02 (-0.3011726E-04) number of electron 184.0000003 magnetization augmentation part 6.1491852 magnetization Broyden mixing: rms(total) = 0.21274E-02 rms(broyden)= 0.21225E-02 rms(prec ) = 0.26474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5906 7.0293 3.2681 2.3795 1.7481 1.7481 1.0731 1.0731 1.0021 1.0021 0.9837 0.9825 0.9825 0.6374 0.6374 0.4516 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.50888262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18718439 PAW double counting = 18942.17346198 -18797.70339038 entropy T*S EENTRO = 0.03963501 eigenvalues EBANDS = -2154.35901275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51525482 eV energy without entropy = -383.55488983 energy(sigma->0) = -383.52846649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3203242E-02 (-0.2137309E-04) number of electron 184.0000003 magnetization augmentation part 6.1491692 magnetization Broyden mixing: rms(total) = 0.17817E-02 rms(broyden)= 0.17732E-02 rms(prec ) = 0.21087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6707 7.6689 3.8683 2.3744 2.3744 1.3780 1.3780 1.2233 1.2233 0.9827 0.9827 0.9700 0.9700 0.8358 0.6347 0.6347 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.75002418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18080944 PAW double counting = 18943.89657132 -18799.42596063 entropy T*S EENTRO = 0.03975317 eigenvalues EBANDS = -2154.11535673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51845806 eV energy without entropy = -383.55821123 energy(sigma->0) = -383.53170911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2039800E-02 (-0.1371359E-04) number of electron 184.0000003 magnetization augmentation part 6.1490942 magnetization Broyden mixing: rms(total) = 0.82707E-03 rms(broyden)= 0.82293E-03 rms(prec ) = 0.98579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6899 7.8555 4.2566 2.5394 2.5394 1.4972 1.4972 1.1668 1.1668 1.0316 1.0316 1.0067 0.9302 0.9302 0.7980 0.6343 0.6343 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.86247347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17664450 PAW double counting = 18945.56158449 -18801.09068114 entropy T*S EENTRO = 0.03965167 eigenvalues EBANDS = -2154.00097346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52049786 eV energy without entropy = -383.56014953 energy(sigma->0) = -383.53371508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.6572341E-03 (-0.4061533E-05) number of electron 184.0000003 magnetization augmentation part 6.1490173 magnetization Broyden mixing: rms(total) = 0.82089E-03 rms(broyden)= 0.81891E-03 rms(prec ) = 0.93184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 8.1557 4.5461 2.5851 2.5851 1.5126 1.5126 1.0959 1.0959 1.1054 1.1054 0.9476 0.9476 1.0593 0.8735 0.8735 0.6341 0.6341 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.87280420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17554608 PAW double counting = 18945.07050622 -18800.59959886 entropy T*S EENTRO = 0.03964504 eigenvalues EBANDS = -2153.99019893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52115509 eV energy without entropy = -383.56080014 energy(sigma->0) = -383.53437011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2944775E-03 (-0.1480699E-05) number of electron 184.0000003 magnetization augmentation part 6.1489945 magnetization Broyden mixing: rms(total) = 0.78713E-03 rms(broyden)= 0.78576E-03 rms(prec ) = 0.90166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7423 8.3253 4.8393 2.5297 2.5297 2.0755 2.0755 1.1544 1.1544 1.1326 1.1326 1.1511 0.9572 0.9572 0.9369 0.9369 0.7889 0.6333 0.6333 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.89435449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17544947 PAW double counting = 18944.84330453 -18800.37254445 entropy T*S EENTRO = 0.03961220 eigenvalues EBANDS = -2153.96866637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52144957 eV energy without entropy = -383.56106177 energy(sigma->0) = -383.53465364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2502196E-03 (-0.1197029E-05) number of electron 184.0000003 magnetization augmentation part 6.1489988 magnetization Broyden mixing: rms(total) = 0.59827E-03 rms(broyden)= 0.59205E-03 rms(prec ) = 0.67524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 8.5111 5.1226 2.7174 2.7174 1.9424 1.9424 1.2457 1.2457 1.0541 1.0541 1.1707 0.9741 0.9741 0.9730 0.9730 0.8794 0.4515 0.4515 0.7468 0.6328 0.6328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.90498125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17539927 PAW double counting = 18944.13599972 -18799.66551442 entropy T*S EENTRO = 0.03967994 eigenvalues EBANDS = -2153.95803260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52169979 eV energy without entropy = -383.56137973 energy(sigma->0) = -383.53492644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7648454E-04 (-0.2842130E-06) number of electron 184.0000003 magnetization augmentation part 6.1490041 magnetization Broyden mixing: rms(total) = 0.30354E-03 rms(broyden)= 0.30335E-03 rms(prec ) = 0.34376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7327 8.5552 5.4354 2.8693 2.5953 1.7624 1.7624 1.3010 1.3010 1.3765 1.2710 1.2710 0.9780 0.9780 1.0099 1.0099 0.8608 0.8069 0.8069 0.6330 0.6330 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.90101898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17524302 PAW double counting = 18943.91864818 -18799.44810502 entropy T*S EENTRO = 0.03965101 eigenvalues EBANDS = -2153.96194404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52177627 eV energy without entropy = -383.56142728 energy(sigma->0) = -383.53499328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4069199E-04 (-0.2081306E-06) number of electron 184.0000003 magnetization augmentation part 6.1490079 magnetization Broyden mixing: rms(total) = 0.19777E-03 rms(broyden)= 0.19619E-03 rms(prec ) = 0.23050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7577 8.7770 5.6210 3.1757 2.4673 1.9551 1.9551 1.8097 1.2069 1.2069 1.2177 1.2177 1.0715 1.0715 0.9711 0.9711 0.9442 0.9442 0.8924 0.7819 0.6329 0.6329 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.89563855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17521916 PAW double counting = 18944.03027108 -18799.55969258 entropy T*S EENTRO = 0.03963232 eigenvalues EBANDS = -2153.96735794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52181697 eV energy without entropy = -383.56144928 energy(sigma->0) = -383.53502774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.5295732E-04 (-0.1641256E-06) number of electron 184.0000003 magnetization augmentation part 6.1490059 magnetization Broyden mixing: rms(total) = 0.15921E-03 rms(broyden)= 0.15914E-03 rms(prec ) = 0.18016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7622 8.8851 5.8576 3.5007 2.3226 2.3226 1.8976 1.8976 1.1748 1.1748 1.1513 1.1513 1.1962 0.9674 0.9674 1.0947 1.0947 0.9149 0.8911 0.8911 0.4515 0.4515 0.7704 0.6330 0.6330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.89614774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17526888 PAW double counting = 18943.99817895 -18799.52760030 entropy T*S EENTRO = 0.03963162 eigenvalues EBANDS = -2153.96695088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52186992 eV energy without entropy = -383.56150154 energy(sigma->0) = -383.53508046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1769990E-04 (-0.7083884E-07) number of electron 184.0000003 magnetization augmentation part 6.1490133 magnetization Broyden mixing: rms(total) = 0.88247E-04 rms(broyden)= 0.87880E-04 rms(prec ) = 0.10029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7672 8.9143 5.9664 3.5921 2.3559 2.3559 1.7599 1.7599 1.3710 1.3710 1.2060 1.2060 1.3345 1.3345 0.9644 0.9644 0.4515 0.4515 1.0043 1.0043 0.9641 0.9641 0.6330 0.6330 0.8458 0.7734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.89227399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17518713 PAW double counting = 18943.96053336 -18799.48993578 entropy T*S EENTRO = 0.03963645 eigenvalues EBANDS = -2153.97078434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52188762 eV energy without entropy = -383.56152407 energy(sigma->0) = -383.53509977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1447012E-04 (-0.7354221E-07) number of electron 184.0000003 magnetization augmentation part 6.1490143 magnetization Broyden mixing: rms(total) = 0.14203E-03 rms(broyden)= 0.14171E-03 rms(prec ) = 0.15516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7838 8.9859 6.1889 4.0505 2.5292 2.5292 1.9348 1.9348 1.2513 1.2513 1.4205 1.2787 1.2787 1.1518 1.1518 0.9673 0.9673 0.4515 0.4515 0.9943 0.9943 0.6330 0.6330 0.8634 0.8634 0.8587 0.7632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.88852508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17517562 PAW double counting = 18944.01738385 -18799.54677714 entropy T*S EENTRO = 0.03964103 eigenvalues EBANDS = -2153.97454993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52190209 eV energy without entropy = -383.56154313 energy(sigma->0) = -383.53511577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7884750E-05 (-0.3227649E-07) number of electron 184.0000003 magnetization augmentation part 6.1490143 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.41404396 -Hartree energ DENC = -21190.88744322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17519109 PAW double counting = 18944.05226122 -18799.58165659 entropy T*S EENTRO = 0.03963467 eigenvalues EBANDS = -2153.97564671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52190998 eV energy without entropy = -383.56154465 energy(sigma->0) = -383.53512153 -------------------------------------------------------------------------------------------------------- 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 -57.6015 2 -57.5220 3 -57.9055 4 -57.7083 5 -57.6122 6 -58.0369 7 -93.1675 8 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-.550E+01 0.276E+01 0.613E-05 0.350E-04 -.664E-04 ----------------------------------------------------------------------------------------------- -.429E+02 0.217E+02 0.927E+02 0.256E-12 -.213E-12 0.249E-12 0.429E+02 -.218E+02 -.926E+02 0.115E-03 0.126E-02 0.281E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64404 10.90840 6.33685 0.001216 0.007823 -0.003254 11.02198 8.72913 8.53332 0.003417 -0.004648 0.002894 13.76993 10.60411 6.17830 -0.014114 0.015166 0.008431 17.61545 6.74552 4.64143 0.006217 -0.001371 0.000204 15.69795 7.58443 6.94692 -0.003933 -0.015570 -0.015036 15.30986 4.75116 4.01892 -0.001101 0.002901 0.002417 10.07162 10.24752 8.00194 0.015268 0.010219 0.012067 12.29887 11.75401 6.27315 -0.007799 0.009602 0.003106 6.91429 9.91994 8.34222 0.029636 -0.020989 -0.007800 5.24499 8.25988 10.19179 0.002050 0.001310 0.000301 6.79350 6.94549 7.85409 -0.005524 -0.000091 -0.000812 17.47348 7.41383 6.39686 0.003503 -0.002323 0.001493 17.13648 4.96403 4.37327 -0.000866 -0.002043 -0.003301 19.46233 9.81241 6.90128 0.018235 0.007694 0.021290 19.19107 11.98822 8.96298 -0.011423 0.013529 0.022842 18.27967 12.50811 6.12175 0.003664 -0.016377 0.021977 10.17111 11.45300 9.13111 -0.012503 -0.019468 -0.001349 8.48572 9.80712 7.88275 -0.042152 -0.005277 0.004793 12.34931 12.63922 7.70086 -0.007579 0.004711 -0.000378 12.30993 12.77193 4.95651 -0.026525 0.019371 0.007583 18.33305 6.43431 7.41705 0.025059 -0.026210 -0.003386 18.15072 8.91662 6.47111 -0.011845 -0.009369 -0.005233 17.59473 4.19028 5.78674 0.002969 -0.004606 0.001989 18.02730 4.22499 3.17440 -0.001799 0.004257 -0.014736 6.32582 8.34572 8.81380 -0.001443 0.008377 -0.002723 6.83053 7.19191 6.14982 -0.009780 -0.005547 -0.004820 3.81922 9.22591 10.08471 -0.004730 -0.003148 -0.002965 18.99692 11.43397 7.30772 -0.026867 0.008151 -0.077063 18.61415 12.12192 4.47432 -0.084738 0.037768 0.129644 20.77345 12.38446 9.50848 0.180516 0.037611 0.011009 10.63077 10.10006 5.58614 0.003078 -0.001574 -0.002690 9.89593 11.65117 6.00648 -0.009820 -0.001269 -0.000551 10.88358 12.09644 8.93522 0.010435 0.007224 -0.004763 10.92205 7.90902 7.80611 -0.000338 -0.003471 -0.000089 10.64180 8.36774 9.50089 0.001166 0.000834 -0.000765 12.09343 8.94864 8.65749 -0.002098 -0.000030 -0.000849 14.72496 11.15328 6.16868 0.003641 0.020563 -0.002563 13.72760 9.98993 5.26574 -0.012478 0.004853 -0.014704 13.79740 9.92231 7.04009 -0.022480 0.017595 0.007157 13.10640 13.22617 7.85404 0.001113 0.007804 0.000354 13.16087 12.94538 4.52581 0.013369 0.007151 -0.006905 6.74219 10.83370 9.51173 0.000700 0.002285 0.000580 6.15018 10.45210 7.17644 -0.000630 0.001726 -0.005717 4.85889 6.82584 10.31404 0.002303 -0.002074 0.004397 5.93641 8.74709 11.42012 0.001629 0.003665 -0.001395 8.17134 6.51253 8.22787 0.001902 -0.002868 -0.001757 5.79948 5.87775 8.15919 -0.001788 -0.002084 0.000393 7.62312 7.67350 5.73164 0.000054 -0.000039 0.000275 5.97607 7.40729 5.64059 0.004837 -0.000669 0.003725 3.81410 10.17813 10.44023 0.001744 0.001774 -0.001277 3.13950 9.10729 9.33742 0.006631 0.000548 0.007492 17.03253 7.38039 3.95212 0.001697 0.003085 0.002140 18.67522 6.84788 4.34760 0.003328 0.000684 -0.004093 18.28443 5.49153 7.15421 0.007916 0.008017 0.006191 15.12689 8.24199 6.27678 0.018057 -0.022712 -0.010895 15.65813 8.01829 7.95741 0.005393 -0.008020 0.012379 15.19135 6.60818 6.98202 0.014482 -0.020488 0.009101 15.03017 3.68893 3.94915 0.006055 -0.003498 0.003321 15.03182 5.23400 3.06830 -0.002008 -0.000404 0.003085 14.69697 5.20858 4.81012 -0.000444 -0.001617 0.005020 17.67616 3.22335 5.75291 0.006431 0.008779 -0.003515 17.63150 4.14329 2.29326 0.003195 0.004205 0.010474 20.12329 9.23809 8.11121 -0.001717 -0.000395 -0.006085 20.41403 9.80557 5.75138 -0.004643 0.000622 -0.002170 18.36645 13.22999 9.06203 -0.005773 0.000774 -0.012338 18.70117 10.92857 9.88799 -0.007122 -0.012743 -0.003638 16.78715 12.49217 6.23641 0.004978 0.005864 -0.006141 18.78967 13.88510 6.39267 -0.003119 -0.009314 -0.013700 18.12237 11.35430 4.02725 -0.050283 -0.060486 -0.050466 19.55988 12.19344 4.11397 0.127119 0.006760 -0.051336 21.41712 11.63924 9.77527 -0.076700 0.080283 -0.030277 21.28510 13.16675 9.09884 -0.066840 -0.092791 0.053411 ----------------------------------------------------------------------------------- total drift: -0.010943 -0.036810 0.025700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5219099785 eV energy without entropy= -383.5615446474 energy(sigma->0) = -383.53512153 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.179 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 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.335 1.960 8 0.672 0.960 0.317 1.950 9 0.674 0.964 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.679 0.981 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 0.967 0.273 1.914 15 0.678 0.983 0.239 1.900 16 0.679 0.977 0.238 1.894 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 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 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.237 0.014 3.215 30 0.963 2.234 0.014 3.211 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 0.162 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 0.152 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 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508446. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 307.197 User time (sec): 302.602 System time (sec): 4.595 Elapsed time (sec): 307.258 Maximum memory used (kb): 2908784. Average memory used (kb): N/A Minor page faults: 243765 Major page faults: 0 Voluntary context switches: 3579