vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:39:19 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 0.582 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 1.73 15 0.640 0.599 0.597- 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 0.209 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- 49 1.02 48 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 0.298- 69 1.02 70 1.02 16 1.72 30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.73 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 0.419- 5 1.10 56 0.522 0.401 0.530- 5 1.10 57 0.506 0.331 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 0.662 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 1.01 72 0.709 0.658 0.607- 30 1.01 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) 0.354803920 0.545432890 0.422454000 0.367395190 0.436468370 0.568889640 0.458999320 0.530160240 0.411924670 0.587176500 0.337249350 0.309434700 0.523235000 0.379295440 0.463092310 0.510330830 0.237543950 0.267913830 0.335736690 0.512430850 0.533472860 0.409992490 0.587648920 0.418232070 0.230519690 0.496007620 0.556131580 0.174829560 0.413002940 0.679459270 0.226448050 0.347277360 0.523611340 0.582410500 0.370744700 0.426451810 0.571224100 0.248186830 0.291544760 0.648768040 0.490658530 0.460071160 0.639678680 0.599390430 0.597484400 0.609344150 0.625392180 0.408104120 0.339019240 0.572652260 0.608728010 0.282785300 0.490383910 0.525544770 0.411644650 0.631953150 0.513347880 0.410334500 0.638527260 0.330459490 0.611067680 0.321698580 0.494468070 0.605010830 0.445789000 0.431405320 0.586493980 0.209494890 0.385787900 0.600908970 0.211207810 0.211623710 0.210860500 0.417314510 0.587590300 0.227677150 0.359636780 0.409999050 0.127299930 0.461310110 0.672283850 0.633235500 0.571695530 0.487126850 0.620364600 0.606288320 0.298436150 0.692633180 0.619203840 0.633785490 0.354349170 0.505009880 0.372403860 0.329870960 0.582574320 0.400434260 0.362790500 0.604847490 0.595685140 0.364066030 0.395464390 0.520396610 0.354720520 0.418400370 0.633386800 0.403115120 0.447442820 0.577169080 0.490853920 0.557631730 0.411235610 0.457622130 0.499446940 0.351037050 0.459974320 0.496018630 0.469330450 0.436881100 0.661301560 0.523608870 0.438706770 0.647271410 0.301695290 0.224730310 0.541703610 0.634139010 0.204996130 0.522614540 0.478435480 0.161949120 0.341295980 0.687584640 0.197867880 0.437346120 0.761334750 0.272376320 0.325641140 0.548536640 0.193324250 0.293913290 0.543937530 0.254105500 0.383689640 0.382103140 0.199207290 0.370366880 0.376043860 0.127128420 0.508913270 0.696024520 0.104646030 0.455376840 0.622494860 0.567749480 0.369005830 0.263472230 0.622507060 0.342378090 0.289845100 0.609474470 0.274593790 0.476953380 0.504176810 0.412187610 0.418525810 0.521928690 0.400932000 0.530483540 0.506369430 0.330506130 0.465442510 0.500993980 0.184436760 0.263259820 0.501070810 0.261695630 0.204540140 0.489900320 0.260431110 0.320650620 0.589188940 0.161159250 0.383543090 0.587727310 0.207144910 0.152911640 0.670781750 0.461881260 0.540763010 0.680477020 0.490264670 0.383447970 0.612218370 0.661517170 0.604193020 0.623373210 0.546402800 0.659305580 0.559602100 0.624562800 0.415776590 0.626326320 0.694239560 0.426233450 0.604059350 0.567562260 0.268413520 0.652143550 0.609672810 0.274151660 0.713827610 0.582074900 0.651623120 0.709424860 0.658159610 0.606673700 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) 0.35480392 0.54543289 0.42245400 0.36739519 0.43646837 0.56888964 0.45899932 0.53016024 0.41192467 0.58717650 0.33724935 0.30943470 0.52323500 0.37929544 0.46309231 0.51033083 0.23754395 0.26791383 0.33573669 0.51243085 0.53347286 0.40999249 0.58764892 0.41823207 0.23051969 0.49600762 0.55613158 0.17482956 0.41300294 0.67945927 0.22644805 0.34727736 0.52361134 0.58241050 0.37074470 0.42645181 0.57122410 0.24818683 0.29154476 0.64876804 0.49065853 0.46007116 0.63967868 0.59939043 0.59748440 0.60934415 0.62539218 0.40810412 0.33901924 0.57265226 0.60872801 0.28278530 0.49038391 0.52554477 0.41164465 0.63195315 0.51334788 0.41033450 0.63852726 0.33045949 0.61106768 0.32169858 0.49446807 0.60501083 0.44578900 0.43140532 0.58649398 0.20949489 0.38578790 0.60090897 0.21120781 0.21162371 0.21086050 0.41731451 0.58759030 0.22767715 0.35963678 0.40999905 0.12729993 0.46131011 0.67228385 0.63323550 0.57169553 0.48712685 0.62036460 0.60628832 0.29843615 0.69263318 0.61920384 0.63378549 0.35434917 0.50500988 0.37240386 0.32987096 0.58257432 0.40043426 0.36279050 0.60484749 0.59568514 0.36406603 0.39546439 0.52039661 0.35472052 0.41840037 0.63338680 0.40311512 0.44744282 0.57716908 0.49085392 0.55763173 0.41123561 0.45762213 0.49944694 0.35103705 0.45997432 0.49601863 0.46933045 0.43688110 0.66130156 0.52360887 0.43870677 0.64727141 0.30169529 0.22473031 0.54170361 0.63413901 0.20499613 0.52261454 0.47843548 0.16194912 0.34129598 0.68758464 0.19786788 0.43734612 0.76133475 0.27237632 0.32564114 0.54853664 0.19332425 0.29391329 0.54393753 0.25410550 0.38368964 0.38210314 0.19920729 0.37036688 0.37604386 0.12712842 0.50891327 0.69602452 0.10464603 0.45537684 0.62249486 0.56774948 0.36900583 0.26347223 0.62250706 0.34237809 0.28984510 0.60947447 0.27459379 0.47695338 0.50417681 0.41218761 0.41852581 0.52192869 0.40093200 0.53048354 0.50636943 0.33050613 0.46544251 0.50099398 0.18443676 0.26325982 0.50107081 0.26169563 0.20454014 0.48990032 0.26043111 0.32065062 0.58918894 0.16115925 0.38354309 0.58772731 0.20714491 0.15291164 0.67078175 0.46188126 0.54076301 0.68047702 0.49026467 0.38344797 0.61221837 0.66151717 0.60419302 0.62337321 0.54640280 0.65930558 0.55960210 0.62456280 0.41577659 0.62632632 0.69423956 0.42623345 0.60405935 0.56756226 0.26841352 0.65214355 0.60967281 0.27415166 0.71382761 0.58207490 0.65162312 0.70942486 0.65815961 0.60667370 position of ions in cartesian coordinates (Angst): 10.64411760 10.90865780 6.33681000 11.02185570 8.72936740 8.53334460 13.76997960 10.60320480 6.17887005 17.61529500 6.74498700 4.64152050 15.69705000 7.58590880 6.94638465 15.30992490 4.75087900 4.01870745 10.07210070 10.24861700 8.00209290 12.29977470 11.75297840 6.27348105 6.91559070 9.92015240 8.34197370 5.24488680 8.26005880 10.19188905 6.79344150 6.94554720 7.85417010 17.47231500 7.41489400 6.39677715 17.13672300 4.96373660 4.37317140 19.46304120 9.81317060 6.90106740 19.19036040 11.98780860 8.96226600 18.28032450 12.50784360 6.12156180 10.17057720 11.45304520 9.13092015 8.48355900 9.80767820 7.88317155 12.34933950 12.63906300 7.70021820 12.31003500 12.77054520 4.95689235 18.33203040 6.43397160 7.41702105 18.15032490 8.91578000 6.47107980 17.59481940 4.18989780 5.78681850 18.02726910 4.22415620 3.17435565 6.32581500 8.34629020 8.81385450 6.83031450 7.19273560 6.14998575 3.81899790 9.22620220 10.08425775 18.99706500 11.43391060 7.30690275 18.61093800 12.12576640 4.47654225 20.77899540 12.38407680 9.50678235 10.63047510 10.10019760 5.58605790 9.89612880 11.65148640 6.00651390 10.88371500 12.09694980 8.93527710 10.92198090 7.90928780 7.80594915 10.64161560 8.36800740 9.50080200 12.09345360 8.94885640 8.65753620 14.72561760 11.15263460 6.16853415 13.72866390 9.98893880 5.26555575 13.79922960 9.92037260 7.03995675 13.10643300 13.22603120 7.85413305 13.16120310 12.94542820 4.52542935 6.74190930 10.83407220 9.51208515 6.14988390 10.45229080 7.17653220 4.85847360 6.82591960 10.31376960 5.93603640 8.74692240 11.42002125 8.17128960 6.51282280 8.22804960 5.79972750 5.87826580 8.15906295 7.62316500 7.67379280 5.73154710 5.97621870 7.40733760 5.64065790 3.81385260 10.17826540 10.44036780 3.13938090 9.10753680 9.33742290 17.03248440 7.38011660 3.95208345 18.67521180 6.84756180 4.34767650 18.28423410 5.49187580 7.15430070 15.12530430 8.24375220 6.27788715 15.65786070 8.01864000 7.95725310 15.19108290 6.61012260 6.98163765 15.02981940 3.68873520 3.94889730 15.03212430 5.23391260 3.06810210 14.69700960 5.20862220 4.80975930 17.67566820 3.22318500 5.75314635 17.63181930 4.14289820 2.29367460 20.12345250 9.23762520 8.11144515 20.41431060 9.80529340 5.75171955 18.36655110 13.23034340 9.06289530 18.70119630 10.92805600 9.88958370 16.78806300 12.49125600 6.23664885 18.78978960 13.88479120 6.39350175 18.12178050 11.35124520 4.02620280 19.56430650 12.19345620 4.11227490 21.41482830 11.64149800 9.77434680 21.28274580 13.16319220 9.10010550 -------------------------------------------------------------------------------------------------------- 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 1508444. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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 2377 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) : 0.1619012E+04 (-0.4228072E+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 = 14854.58212903 -Hartree energ DENC = -20372.52713886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76214410 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01770393 eigenvalues EBANDS = -932.63738695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.01199557 eV energy without entropy = 1619.02969951 energy(sigma->0) = 1619.01789689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320955E+04 (-0.1241947E+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 = 14854.58212903 -Hartree energ DENC = -20372.52713886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76214410 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04825460 eigenvalues EBANDS = -2253.65884385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.05649721 eV energy without entropy = 298.00824261 energy(sigma->0) = 298.04041234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521733E+03 (-0.6486134E+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 = 14854.58212903 -Hartree energ DENC = -20372.52713886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76214410 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01913655 eigenvalues EBANDS = -2905.80304736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.11682435 eV energy without entropy = -354.13596090 energy(sigma->0) = -354.12320320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7914211E+02 (-0.7880178E+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 = 14854.58212903 -Hartree energ DENC = -20372.52713886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76214410 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03031108 eigenvalues EBANDS = -2984.95632976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25893222 eV energy without entropy = -433.28924330 energy(sigma->0) = -433.26903591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1845374E+01 (-0.1843103E+01) number of electron 184.0000009 magnetization augmentation part 8.2945977 magnetization Broyden mixing: rms(total) = 0.42666E+01 rms(broyden)= 0.42640E+01 rms(prec ) = 0.44268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -20372.52713886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76214410 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03050823 eigenvalues EBANDS = -2986.80190055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10430586 eV energy without entropy = -435.13481410 energy(sigma->0) = -435.11447527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4603625E+02 (-0.1504923E+02) number of electron 184.0000006 magnetization augmentation part 6.3963346 magnetization Broyden mixing: rms(total) = 0.20837E+01 rms(broyden)= 0.20830E+01 rms(prec ) = 0.21215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 1.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -20799.27059639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11552329 PAW double counting = 10129.41062416 -9983.92671500 entropy T*S EENTRO = 0.04239443 eigenvalues EBANDS = -2534.26312365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06805854 eV energy without entropy = -389.11045296 energy(sigma->0) = -389.08219001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3502869E+01 (-0.1235946E+01) number of electron 184.0000005 magnetization augmentation part 6.1024284 magnetization Broyden mixing: rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -20939.00088069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30891482 PAW double counting = 15035.02196468 -14890.25736674 entropy T*S EENTRO = 0.04272825 eigenvalues EBANDS = -2398.50438405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56518910 eV energy without entropy = -385.60791735 energy(sigma->0) = -385.57943185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1436576E+01 (-0.2457464E+00) number of electron 184.0000005 magnetization augmentation part 6.1987986 magnetization Broyden mixing: rms(total) = 0.43038E+00 rms(broyden)= 0.43030E+00 rms(prec ) = 0.44903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2612 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21009.64959582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30493340 PAW double counting = 17268.22111766 -17123.66887084 entropy T*S EENTRO = 0.02754436 eigenvalues EBANDS = -2330.18757691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12861352 eV energy without entropy = -384.15615788 energy(sigma->0) = -384.13779497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5464416E+00 (-0.9858357E-01) number of electron 184.0000005 magnetization augmentation part 6.1693650 magnetization Broyden mixing: rms(total) = 0.11008E+00 rms(broyden)= 0.10991E+00 rms(prec ) = 0.12957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.3034 1.1185 0.9739 0.9739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21089.80534060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46220940 PAW double counting = 18930.72252409 -18786.47122874 entropy T*S EENTRO = 0.01905601 eigenvalues EBANDS = -2253.33322668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58217190 eV energy without entropy = -383.60122791 energy(sigma->0) = -383.58852390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7369375E-01 (-0.1524886E-01) number of electron 184.0000005 magnetization augmentation part 6.1591036 magnetization Broyden mixing: rms(total) = 0.77782E-01 rms(broyden)= 0.77652E-01 rms(prec ) = 0.93577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 2.2391 1.3848 1.0302 1.0302 0.6610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21108.15397611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01011891 PAW double counting = 19021.05876414 -18876.77592367 entropy T*S EENTRO = 0.03982493 eigenvalues EBANDS = -2235.51112097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50847815 eV energy without entropy = -383.54830308 energy(sigma->0) = -383.52175312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2316833E-01 (-0.3388769E-02) number of electron 184.0000005 magnetization augmentation part 6.1559777 magnetization Broyden mixing: rms(total) = 0.54156E-01 rms(broyden)= 0.54099E-01 rms(prec ) = 0.69967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 2.1337 2.1337 1.1746 1.1746 0.9789 0.5958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21121.00319129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25146049 PAW double counting = 19002.48108752 -18858.14212175 entropy T*S EENTRO = 0.04016498 eigenvalues EBANDS = -2222.93654439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48530982 eV energy without entropy = -383.52547480 energy(sigma->0) = -383.49869815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1548791E-01 (-0.1447675E-01) number of electron 184.0000005 magnetization augmentation part 6.1560904 magnetization Broyden mixing: rms(total) = 0.43048E-01 rms(broyden)= 0.42950E-01 rms(prec ) = 0.53774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 2.2833 2.2833 1.1653 1.1653 0.9393 0.8561 0.4791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21142.30963433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65686796 PAW double counting = 18991.85858192 -18847.44625870 entropy T*S EENTRO = 0.03675626 eigenvalues EBANDS = -2202.08996964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46982191 eV energy without entropy = -383.50657817 energy(sigma->0) = -383.48207400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.6058139E-02 (-0.1214412E-02) number of electron 184.0000005 magnetization augmentation part 6.1536326 magnetization Broyden mixing: rms(total) = 0.38539E-01 rms(broyden)= 0.38514E-01 rms(prec ) = 0.47820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 2.3686 2.3686 1.1859 1.1859 1.0324 0.6085 0.7267 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21151.19826407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82092640 PAW double counting = 18990.72027922 -18846.29502056 entropy T*S EENTRO = 0.04033639 eigenvalues EBANDS = -2193.37585578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46376377 eV energy without entropy = -383.50410016 energy(sigma->0) = -383.47720924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2327460E-03 (-0.2432733E-02) number of electron 184.0000005 magnetization augmentation part 6.1513165 magnetization Broyden mixing: rms(total) = 0.26234E-01 rms(broyden)= 0.26152E-01 rms(prec ) = 0.33947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 2.7406 2.7406 1.0259 1.0259 1.0729 1.0729 0.7052 0.7052 0.5402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21158.61253509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92351162 PAW double counting = 18978.42252802 -18833.98289204 entropy T*S EENTRO = 0.03957082 eigenvalues EBANDS = -2186.07754898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46353103 eV energy without entropy = -383.50310185 energy(sigma->0) = -383.47672130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3251738E-02 (-0.1889080E-02) number of electron 184.0000005 magnetization augmentation part 6.1510489 magnetization Broyden mixing: rms(total) = 0.24178E-01 rms(broyden)= 0.24083E-01 rms(prec ) = 0.29509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 3.0744 2.5473 1.0125 1.0125 1.1128 1.1128 0.9851 0.5933 0.5933 0.4553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21167.94577221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04517524 PAW double counting = 18956.43356988 -18811.97159010 entropy T*S EENTRO = 0.03839769 eigenvalues EBANDS = -2176.89039789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46678276 eV energy without entropy = -383.50518046 energy(sigma->0) = -383.47958199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5027589E-02 (-0.6631541E-03) number of electron 184.0000005 magnetization augmentation part 6.1506000 magnetization Broyden mixing: rms(total) = 0.13345E-01 rms(broyden)= 0.13274E-01 rms(prec ) = 0.18655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 3.3387 2.4354 1.1278 1.1278 1.1941 1.1941 1.2449 0.8977 0.6110 0.6110 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21171.96693341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09095244 PAW double counting = 18953.91599037 -18809.45281944 entropy T*S EENTRO = 0.03964235 eigenvalues EBANDS = -2172.92247729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47181035 eV energy without entropy = -383.51145270 energy(sigma->0) = -383.48502447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1280606E-01 (-0.3044568E-03) number of electron 184.0000005 magnetization augmentation part 6.1494535 magnetization Broyden mixing: rms(total) = 0.12251E-01 rms(broyden)= 0.12215E-01 rms(prec ) = 0.15703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 4.4448 2.4981 2.0009 1.0641 1.0641 1.0331 1.0331 1.0998 1.0145 0.5702 0.5702 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21179.24325900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15774772 PAW double counting = 18951.82279243 -18807.36006786 entropy T*S EENTRO = 0.03856522 eigenvalues EBANDS = -2165.72422955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48461641 eV energy without entropy = -383.52318164 energy(sigma->0) = -383.49747149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9405390E-02 (-0.3049394E-03) number of electron 184.0000005 magnetization augmentation part 6.1495000 magnetization Broyden mixing: rms(total) = 0.10529E-01 rms(broyden)= 0.10470E-01 rms(prec ) = 0.12278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 4.6959 2.5128 2.1398 1.3911 1.0554 1.0554 1.0634 1.0634 0.8927 0.8927 0.5700 0.5700 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21185.66228197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19502160 PAW double counting = 18936.85498304 -18792.38668831 entropy T*S EENTRO = 0.03970852 eigenvalues EBANDS = -2159.35859931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49402180 eV energy without entropy = -383.53373032 energy(sigma->0) = -383.50725798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7822233E-02 (-0.1612051E-03) number of electron 184.0000005 magnetization augmentation part 6.1495170 magnetization Broyden mixing: rms(total) = 0.63181E-02 rms(broyden)= 0.62728E-02 rms(prec ) = 0.75930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 5.3363 2.5551 2.4378 1.1921 1.1921 1.2488 1.0579 1.0579 1.0119 1.0119 0.6442 0.5636 0.5636 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21187.61674326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19384419 PAW double counting = 18937.37948114 -18792.91175197 entropy T*S EENTRO = 0.03880425 eigenvalues EBANDS = -2157.40931301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50184404 eV energy without entropy = -383.54064829 energy(sigma->0) = -383.51477879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6063241E-02 (-0.4477377E-04) number of electron 184.0000005 magnetization augmentation part 6.1493943 magnetization Broyden mixing: rms(total) = 0.55871E-02 rms(broyden)= 0.55857E-02 rms(prec ) = 0.64171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 6.1303 2.8555 2.4067 1.4774 1.4774 0.9969 0.9969 1.1981 1.0609 1.0609 0.7640 0.7640 0.5681 0.5681 0.4330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21189.20478712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19340336 PAW double counting = 18939.18035334 -18794.71222262 entropy T*S EENTRO = 0.03889694 eigenvalues EBANDS = -2155.82738581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50790728 eV energy without entropy = -383.54680421 energy(sigma->0) = -383.52087292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4499098E-02 (-0.2490652E-04) number of electron 184.0000005 magnetization augmentation part 6.1495268 magnetization Broyden mixing: rms(total) = 0.28096E-02 rms(broyden)= 0.27771E-02 rms(prec ) = 0.33822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 6.8476 3.1555 2.4079 1.5749 1.5749 1.0836 1.0836 1.1622 1.0118 1.0118 0.8558 0.8558 0.7342 0.5620 0.5620 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.07826406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18890631 PAW double counting = 18941.78457465 -18797.31540115 entropy T*S EENTRO = 0.03927758 eigenvalues EBANDS = -2154.95533433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51240638 eV energy without entropy = -383.55168395 energy(sigma->0) = -383.52549890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2956319E-02 (-0.1736701E-04) number of electron 184.0000005 magnetization augmentation part 6.1495060 magnetization Broyden mixing: rms(total) = 0.23743E-02 rms(broyden)= 0.23728E-02 rms(prec ) = 0.27896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 7.0912 3.2751 2.4119 1.4770 1.3915 1.3915 1.2552 1.2552 1.0452 1.0452 0.8851 0.8851 0.8015 0.8015 0.5640 0.5640 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.44607876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18455912 PAW double counting = 18944.23662708 -18799.76703302 entropy T*S EENTRO = 0.03922388 eigenvalues EBANDS = -2154.58649561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51536269 eV energy without entropy = -383.55458657 energy(sigma->0) = -383.52843732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1638478E-02 (-0.6173678E-05) number of electron 184.0000005 magnetization augmentation part 6.1494143 magnetization Broyden mixing: rms(total) = 0.23477E-02 rms(broyden)= 0.23314E-02 rms(prec ) = 0.26904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6057 7.4566 3.5161 2.3547 2.3547 1.4605 1.4605 1.0446 1.0446 1.1148 1.1148 0.9159 0.9159 0.9256 0.9256 0.7361 0.5645 0.5645 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.54716121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18179882 PAW double counting = 18945.27195969 -18800.80199639 entropy T*S EENTRO = 0.03898237 eigenvalues EBANDS = -2154.48441909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51700117 eV energy without entropy = -383.55598355 energy(sigma->0) = -383.52999530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1404537E-02 (-0.6855237E-05) number of electron 184.0000005 magnetization augmentation part 6.1493551 magnetization Broyden mixing: rms(total) = 0.88085E-03 rms(broyden)= 0.87841E-03 rms(prec ) = 0.10647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6494 7.8140 4.1699 2.4223 2.4223 1.5769 1.2477 1.2477 1.0560 1.0560 1.2007 1.1268 0.9250 0.9250 0.9313 0.9313 0.7242 0.5645 0.5645 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.62323490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17870045 PAW double counting = 18945.46317009 -18800.99291362 entropy T*S EENTRO = 0.03909154 eigenvalues EBANDS = -2154.40705389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51840571 eV energy without entropy = -383.55749724 energy(sigma->0) = -383.53143622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.7659063E-03 (-0.3963980E-05) number of electron 184.0000005 magnetization augmentation part 6.1493045 magnetization Broyden mixing: rms(total) = 0.53878E-03 rms(broyden)= 0.53408E-03 rms(prec ) = 0.63550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 8.2060 4.6902 2.4848 2.4848 1.7075 1.7075 1.0394 1.0394 1.2105 1.2105 0.9641 0.9641 0.9792 0.9792 1.0046 0.8631 0.7347 0.5645 0.5645 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.66881715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17732242 PAW double counting = 18945.74846469 -18801.27853297 entropy T*S EENTRO = 0.03913630 eigenvalues EBANDS = -2154.36057954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51917162 eV energy without entropy = -383.55830792 energy(sigma->0) = -383.53221705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3120094E-03 (-0.1017330E-05) number of electron 184.0000005 magnetization augmentation part 6.1493155 magnetization Broyden mixing: rms(total) = 0.42225E-03 rms(broyden)= 0.42072E-03 rms(prec ) = 0.50251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7236 8.4045 4.9579 2.6748 2.6748 1.8789 1.8789 1.2229 1.2229 1.0581 1.0581 1.1913 1.0780 1.0780 0.9147 0.9147 0.8492 0.8492 0.7262 0.5645 0.5645 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.68226555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17667736 PAW double counting = 18945.51127069 -18801.04138810 entropy T*S EENTRO = 0.03915334 eigenvalues EBANDS = -2154.34676599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51948362 eV energy without entropy = -383.55863696 energy(sigma->0) = -383.53253474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2179105E-03 (-0.9756284E-06) number of electron 184.0000005 magnetization augmentation part 6.1493305 magnetization Broyden mixing: rms(total) = 0.33168E-03 rms(broyden)= 0.32958E-03 rms(prec ) = 0.38115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 8.5732 5.3721 2.9477 2.5309 1.6130 1.6130 1.4313 1.4313 1.3875 1.0465 1.0465 1.0176 1.0176 1.0058 1.0058 0.9335 0.9335 0.5645 0.5645 0.4329 0.8477 0.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.68760263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17645224 PAW double counting = 18944.63029194 -18800.16033198 entropy T*S EENTRO = 0.03911148 eigenvalues EBANDS = -2154.34145720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51970154 eV energy without entropy = -383.55881302 energy(sigma->0) = -383.53273870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6376575E-04 (-0.2588311E-06) number of electron 184.0000005 magnetization augmentation part 6.1493212 magnetization Broyden mixing: rms(total) = 0.37658E-03 rms(broyden)= 0.37631E-03 rms(prec ) = 0.42944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7534 8.7734 5.5218 3.1815 2.4731 1.8444 1.8444 1.6375 1.6375 1.0546 1.0546 1.1761 1.1761 1.0980 1.0980 0.9156 0.9156 0.4329 0.5645 0.5645 0.9557 0.8423 0.8423 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.69464174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17676808 PAW double counting = 18944.73153247 -18800.26163381 entropy T*S EENTRO = 0.03910543 eigenvalues EBANDS = -2154.33473036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51976530 eV energy without entropy = -383.55887074 energy(sigma->0) = -383.53280045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.5572764E-04 (-0.2355395E-06) number of electron 184.0000005 magnetization augmentation part 6.1493168 magnetization Broyden mixing: rms(total) = 0.14753E-03 rms(broyden)= 0.14381E-03 rms(prec ) = 0.16779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 8.8216 5.7043 3.3998 2.4987 2.2316 1.7995 1.7995 1.0562 1.0562 1.2064 1.2064 1.1300 1.1300 1.2086 0.9163 0.9163 0.4329 0.5645 0.5645 0.9551 0.9551 0.8858 0.8858 0.7283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.70052977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17692330 PAW double counting = 18944.69184459 -18800.22198981 entropy T*S EENTRO = 0.03913669 eigenvalues EBANDS = -2154.32904065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51982103 eV energy without entropy = -383.55895772 energy(sigma->0) = -383.53286659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2118561E-04 (-0.1121926E-06) number of electron 184.0000005 magnetization augmentation part 6.1493212 magnetization Broyden mixing: rms(total) = 0.13267E-03 rms(broyden)= 0.13259E-03 rms(prec ) = 0.14710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7943 8.8913 6.0603 3.8023 2.6067 2.6067 1.7268 1.7268 1.5281 1.5281 1.0568 1.0568 1.1831 1.1831 1.0846 1.0846 0.9228 0.9228 0.5645 0.5645 0.4329 1.0365 0.8474 0.8474 0.8650 0.7277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.69679853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17680162 PAW double counting = 18944.62417763 -18800.15432870 entropy T*S EENTRO = 0.03913354 eigenvalues EBANDS = -2154.33266239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51984221 eV energy without entropy = -383.55897575 energy(sigma->0) = -383.53288673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1720603E-04 (-0.7562002E-07) number of electron 184.0000005 magnetization augmentation part 6.1493226 magnetization Broyden mixing: rms(total) = 0.51419E-04 rms(broyden)= 0.51235E-04 rms(prec ) = 0.59341E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 8.9705 6.3165 4.1841 2.6091 2.6091 1.5991 1.5991 1.5034 1.5034 1.0627 1.0627 1.1755 1.1755 1.2551 1.0727 1.0727 0.4329 0.5645 0.5645 0.9348 0.9348 0.9569 0.9569 0.8550 0.8550 0.7276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.69385239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17675828 PAW double counting = 18944.66398671 -18800.19413936 entropy T*S EENTRO = 0.03912875 eigenvalues EBANDS = -2154.33557604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51985942 eV energy without entropy = -383.55898817 energy(sigma->0) = -383.53290234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3768080E-05 (-0.2660034E-07) number of electron 184.0000005 magnetization augmentation part 6.1493226 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.58212903 -Hartree energ DENC = -21190.69317831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17675111 PAW double counting = 18944.64330082 -18800.17345341 entropy T*S EENTRO = 0.03912913 eigenvalues EBANDS = -2154.33624715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51986319 eV energy without entropy = -383.55899232 energy(sigma->0) = -383.53290623 -------------------------------------------------------------------------------------------------------- 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 -57.6069 2 -57.5278 3 -57.9143 4 -57.7096 5 -57.6145 6 -58.0370 7 -93.1773 8 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-.566E+01 0.283E+01 0.143E-03 0.219E-03 -.138E-03 ----------------------------------------------------------------------------------------------- -.426E+02 0.222E+02 0.924E+02 -.995E-13 0.384E-12 0.316E-12 0.426E+02 -.223E+02 -.923E+02 -.400E-02 -.222E-02 -.720E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64412 10.90866 6.33681 0.001341 0.000600 -0.003579 11.02186 8.72937 8.53334 0.003398 0.000036 -0.002141 13.76998 10.60320 6.17887 0.019703 0.001112 -0.007768 17.61529 6.74499 4.64152 0.007644 0.011335 -0.001449 15.69705 7.58591 6.94638 0.007585 -0.011219 -0.002899 15.30992 4.75088 4.01871 0.000074 0.004181 0.002884 10.07210 10.24862 8.00209 -0.044640 -0.036792 -0.007311 12.29977 11.75298 6.27348 -0.026374 0.014478 -0.002817 6.91559 9.92015 8.34197 -0.070215 -0.001972 0.020249 5.24489 8.26006 10.19189 -0.002640 0.004395 -0.014220 6.79344 6.94555 7.85417 -0.004412 0.019250 -0.001003 17.47232 7.41489 6.39678 0.015305 -0.054454 0.006005 17.13672 4.96374 4.37317 -0.005437 -0.010552 0.001448 19.46304 9.81317 6.90107 -0.014282 -0.044715 0.026942 19.19036 11.98781 8.96227 0.116197 0.038557 0.089640 18.28032 12.50784 6.12156 -0.031894 0.019687 0.103419 10.17058 11.45305 9.13092 0.015833 0.020674 0.007103 8.48356 9.80768 7.88317 0.116473 0.006549 -0.017026 12.34934 12.63906 7.70022 -0.000239 0.011111 0.012588 12.31003 12.77055 4.95689 0.011586 0.028721 -0.017357 18.33203 6.43397 7.41702 0.012300 0.020966 -0.003889 18.15032 8.91578 6.47108 0.035842 0.051126 0.004218 17.59482 4.18990 5.78682 0.000443 0.010282 -0.002399 18.02727 4.22416 3.17436 0.009822 0.009595 0.013978 6.32582 8.34629 8.81385 -0.001042 -0.004791 -0.001175 6.83031 7.19274 6.14999 0.009469 -0.011846 0.003632 3.81900 9.22620 10.08426 0.010006 -0.002159 0.013926 18.99706 11.43391 7.30690 -0.025294 0.006432 -0.062807 18.61094 12.12577 4.47654 0.163871 -0.142434 -0.211456 20.77900 12.38408 9.50678 -0.317083 -0.038426 0.017871 10.63048 10.10020 5.58606 0.002691 0.000341 0.001360 9.89613 11.65149 6.00651 -0.008258 0.001579 -0.001482 10.88372 12.09695 8.93528 -0.013478 -0.012911 0.001775 10.92198 7.90929 7.80595 -0.000872 -0.000442 0.001912 10.64162 8.36801 9.50080 0.000474 -0.000155 0.001251 12.09345 8.94886 8.65754 -0.006230 -0.000731 -0.001006 14.72562 11.15263 6.16853 -0.013579 0.013288 -0.000083 13.72866 9.98894 5.26556 -0.016421 0.016203 0.000202 13.79923 9.92037 7.03996 -0.026626 0.023684 0.005689 13.10643 13.22603 7.85413 -0.003899 0.003542 -0.000989 13.16120 12.94543 4.52543 -0.021246 -0.000779 0.011741 6.74191 10.83407 9.51209 0.002676 -0.003234 -0.006716 6.14988 10.45229 7.17653 0.002427 0.000005 -0.000356 4.85847 6.82592 10.31377 0.003289 -0.000384 0.004756 5.93604 8.74692 11.42002 0.003847 0.005739 0.004857 8.17129 6.51282 8.22805 0.003182 -0.004048 -0.002230 5.79973 5.87827 8.15906 -0.007736 -0.009451 0.002453 7.62317 7.67379 5.73155 -0.003658 -0.001382 0.001903 5.97622 7.40734 5.64066 -0.009488 0.003758 -0.004636 3.81385 10.17827 10.44037 0.001013 -0.000726 -0.003478 3.13938 9.10754 9.33742 -0.003433 -0.000688 -0.004429 17.03248 7.38012 3.95208 0.003691 -0.001190 0.002516 18.67521 6.84756 4.34768 -0.001182 0.000818 -0.000699 18.28423 5.49188 7.15430 0.004210 -0.020587 -0.003715 15.12530 8.24375 6.27789 0.014143 -0.015992 -0.021826 15.65786 8.01864 7.95725 0.006129 -0.004888 0.016964 15.19108 6.61012 6.98164 0.003365 -0.040020 0.007819 15.02982 3.68874 3.94890 0.006895 -0.002546 0.003444 15.03212 5.23391 3.06810 -0.002037 -0.001124 0.002799 14.69701 5.20862 4.80976 0.000410 -0.002567 0.004755 17.67567 3.22318 5.75315 0.007678 -0.004311 -0.004190 17.63182 4.14290 2.29367 -0.008747 0.001429 -0.017198 20.12345 9.23763 8.11145 -0.005982 0.006102 -0.015367 20.41431 9.80529 5.75172 -0.000065 0.002518 -0.012173 18.36655 13.23034 9.06290 -0.001972 -0.005989 -0.015687 18.70120 10.92806 9.88958 -0.000566 0.001517 -0.021523 16.78806 12.49126 6.23665 -0.000677 0.007220 -0.001814 18.78979 13.88479 6.39350 -0.001527 -0.008576 -0.013053 18.12178 11.35125 4.02620 0.041156 0.107896 0.059385 19.56431 12.19346 4.11227 -0.184864 -0.003920 0.081084 21.41483 11.64150 9.77435 0.112308 -0.109969 0.038896 21.28275 13.16319 9.10011 0.109625 0.141250 -0.067518 ----------------------------------------------------------------------------------- total drift: -0.011182 -0.034494 0.024492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5198631885 eV energy without entropy= -383.5589923219 energy(sigma->0) = -383.53290623 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.194 3 0.672 1.506 0.017 2.195 4 0.672 1.491 0.013 2.176 5 0.673 1.508 0.017 2.197 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.334 1.959 8 0.672 0.961 0.318 1.951 9 0.674 0.966 0.273 1.913 10 0.678 0.982 0.237 1.897 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 0.966 0.273 1.913 15 0.678 0.980 0.237 1.895 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.218 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 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.231 0.014 3.208 30 0.963 2.240 0.014 3.217 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 0.154 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 0.165 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 0.164 70 0.159 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508444. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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): 303.494 User time (sec): 299.366 System time (sec): 4.128 Elapsed time (sec): 303.619 Maximum memory used (kb): 2923632. Average memory used (kb): N/A Minor page faults: 239015 Major page faults: 0 Voluntary context switches: 3241