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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.462 0.521 0.412- 39 1.10 38 1.10 37 1.10 8 1.86 4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86 6 0.507 0.247 0.267- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.414 0.578 0.419- 20 1.66 19 1.68 3 1.86 1 1.86 9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.343 0.563 0.609- 33 0.98 7 1.65 18 0.286 0.481 0.526- 9 1.64 7 1.65 19 0.415 0.622 0.514- 40 0.97 8 1.68 20 0.414 0.629 0.331- 41 0.97 8 1.66 21 0.607 0.331 0.494- 54 0.98 12 1.65 22 0.601 0.455 0.431- 14 1.65 12 1.65 23 0.583 0.219 0.385- 61 0.97 13 1.68 24 0.597 0.221 0.211- 62 0.97 13 1.67 25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76 26 0.231 0.350 0.411- 49 1.02 48 1.02 11 1.72 27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73 28 0.629 0.581 0.487- 14 1.73 16 1.75 15 1.76 29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72 30 0.689 0.629 0.633- 72 1.01 71 1.01 15 1.72 31 0.358 0.495 0.373- 1 1.10 32 0.334 0.573 0.401- 1 1.10 33 0.367 0.595 0.596- 17 0.98 34 0.368 0.386 0.521- 2 1.10 35 0.358 0.409 0.634- 2 1.10 36 0.407 0.438 0.578- 2 1.10 37 0.495 0.548 0.412- 3 1.10 38 0.461 0.490 0.352- 3 1.10 39 0.463 0.487 0.470- 3 1.10 40 0.441 0.652 0.524- 19 0.97 41 0.442 0.638 0.302- 20 0.97 42 0.228 0.532 0.635- 9 1.49 43 0.209 0.513 0.479- 9 1.49 44 0.166 0.332 0.688- 10 1.49 45 0.202 0.428 0.762- 10 1.49 46 0.276 0.316 0.549- 11 1.49 47 0.197 0.284 0.544- 11 1.49 48 0.258 0.374 0.383- 26 1.02 49 0.203 0.361 0.377- 26 1.02 50 0.131 0.499 0.697- 27 1.02 51 0.108 0.446 0.623- 27 1.02 52 0.564 0.379 0.263- 4 1.10 53 0.619 0.352 0.289- 4 1.10 54 0.606 0.284 0.476- 21 0.98 55 0.501 0.421 0.418- 5 1.09 56 0.518 0.411 0.530- 5 1.10 57 0.503 0.340 0.465- 5 1.10 58 0.497 0.194 0.263- 6 1.10 59 0.497 0.271 0.204- 6 1.10 60 0.486 0.270 0.320- 6 1.10 61 0.585 0.171 0.383- 23 0.97 62 0.584 0.217 0.152- 24 0.97 63 0.667 0.472 0.540- 14 1.49 64 0.677 0.500 0.383- 14 1.49 65 0.609 0.671 0.604- 15 1.49 66 0.620 0.556 0.659- 15 1.49 67 0.556 0.634 0.415- 16 1.50 68 0.623 0.704 0.426- 16 1.49 69 0.600 0.577 0.268- 29 1.02 70 0.648 0.619 0.274- 29 1.02 71 0.710 0.592 0.651- 30 1.01 72 0.706 0.668 0.606- 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) 0.358514510 0.535717810 0.423015820 0.371105620 0.426746290 0.569424050 0.462291280 0.521415570 0.412265250 0.583449610 0.346960160 0.308914550 0.519968610 0.388158400 0.462868500 0.506605460 0.247250870 0.267338550 0.339448860 0.502725010 0.534026850 0.413529540 0.578355730 0.418645430 0.234245090 0.486300320 0.556663790 0.178551130 0.403286390 0.680008150 0.230170040 0.337602110 0.524174980 0.578769750 0.380297910 0.426036830 0.567505010 0.257893920 0.290940490 0.645072190 0.500351710 0.459581500 0.636000320 0.609107980 0.596930820 0.605649980 0.635136540 0.407590230 0.342739290 0.562937510 0.609273370 0.286498480 0.480644080 0.526100510 0.415360130 0.622231090 0.513952120 0.413986310 0.628929780 0.330819550 0.607443960 0.331378650 0.493948470 0.601257930 0.455496300 0.430837290 0.582720580 0.219205940 0.385233760 0.597214810 0.220922110 0.211061820 0.214580070 0.407610250 0.588137500 0.231392950 0.349916590 0.410540920 0.131021510 0.451587660 0.672818200 0.629499270 0.581406100 0.486580460 0.616643200 0.616006660 0.297909260 0.688933410 0.628914190 0.633234760 0.358060080 0.495290500 0.372944180 0.333582230 0.572849140 0.400974290 0.366507500 0.595130470 0.596220540 0.367780670 0.385739120 0.520930860 0.358438620 0.408675980 0.633925210 0.406826650 0.437718000 0.577712820 0.494500300 0.547923210 0.411856790 0.461153080 0.490144100 0.351808150 0.463234940 0.487355860 0.469622510 0.440591240 0.651574690 0.524129470 0.442409150 0.637579760 0.302295410 0.228447690 0.531980430 0.634677680 0.208713590 0.512891800 0.478976770 0.165664750 0.331577320 0.688124920 0.201587190 0.427625750 0.761877150 0.276093170 0.315924530 0.549079280 0.197044580 0.284202050 0.544475030 0.257819450 0.373972390 0.382640970 0.202921790 0.360647840 0.376582980 0.130842620 0.499186290 0.696565510 0.108363390 0.445655130 0.623035800 0.564033820 0.378721740 0.262914370 0.618783900 0.352095660 0.289304780 0.605764620 0.284301520 0.476423760 0.501148310 0.420599190 0.418047000 0.518268320 0.410507370 0.529683390 0.502713240 0.339879960 0.465010550 0.497276520 0.194147380 0.262714500 0.497352320 0.271408280 0.203975340 0.486193120 0.270139490 0.320109880 0.585472190 0.170879470 0.383003240 0.584013470 0.216853010 0.152380260 0.667073280 0.471592210 0.540250060 0.676763630 0.499986080 0.382921020 0.608505270 0.671218330 0.603644540 0.619659610 0.556121850 0.658752220 0.555867850 0.634259090 0.415226870 0.622600590 0.703967860 0.425696080 0.600353140 0.577257840 0.267855580 0.648415170 0.619390160 0.273618900 0.710114230 0.591791130 0.651082450 0.705707830 0.667870750 0.606141430 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) 0.35851451 0.53571781 0.42301582 0.37110562 0.42674629 0.56942405 0.46229128 0.52141557 0.41226525 0.58344961 0.34696016 0.30891455 0.51996861 0.38815840 0.46286850 0.50660546 0.24725087 0.26733855 0.33944886 0.50272501 0.53402685 0.41352954 0.57835573 0.41864543 0.23424509 0.48630032 0.55666379 0.17855113 0.40328639 0.68000815 0.23017004 0.33760211 0.52417498 0.57876975 0.38029791 0.42603683 0.56750501 0.25789392 0.29094049 0.64507219 0.50035171 0.45958150 0.63600032 0.60910798 0.59693082 0.60564998 0.63513654 0.40759023 0.34273929 0.56293751 0.60927337 0.28649848 0.48064408 0.52610051 0.41536013 0.62223109 0.51395212 0.41398631 0.62892978 0.33081955 0.60744396 0.33137865 0.49394847 0.60125793 0.45549630 0.43083729 0.58272058 0.21920594 0.38523376 0.59721481 0.22092211 0.21106182 0.21458007 0.40761025 0.58813750 0.23139295 0.34991659 0.41054092 0.13102151 0.45158766 0.67281820 0.62949927 0.58140610 0.48658046 0.61664320 0.61600666 0.29790926 0.68893341 0.62891419 0.63323476 0.35806008 0.49529050 0.37294418 0.33358223 0.57284914 0.40097429 0.36650750 0.59513047 0.59622054 0.36778067 0.38573912 0.52093086 0.35843862 0.40867598 0.63392521 0.40682665 0.43771800 0.57771282 0.49450030 0.54792321 0.41185679 0.46115308 0.49014410 0.35180815 0.46323494 0.48735586 0.46962251 0.44059124 0.65157469 0.52412947 0.44240915 0.63757976 0.30229541 0.22844769 0.53198043 0.63467768 0.20871359 0.51289180 0.47897677 0.16566475 0.33157732 0.68812492 0.20158719 0.42762575 0.76187715 0.27609317 0.31592453 0.54907928 0.19704458 0.28420205 0.54447503 0.25781945 0.37397239 0.38264097 0.20292179 0.36064784 0.37658298 0.13084262 0.49918629 0.69656551 0.10836339 0.44565513 0.62303580 0.56403382 0.37872174 0.26291437 0.61878390 0.35209566 0.28930478 0.60576462 0.28430152 0.47642376 0.50114831 0.42059919 0.41804700 0.51826832 0.41050737 0.52968339 0.50271324 0.33987996 0.46501055 0.49727652 0.19414738 0.26271450 0.49735232 0.27140828 0.20397534 0.48619312 0.27013949 0.32010988 0.58547219 0.17087947 0.38300324 0.58401347 0.21685301 0.15238026 0.66707328 0.47159221 0.54025006 0.67676363 0.49998608 0.38292102 0.60850527 0.67121833 0.60364454 0.61965961 0.55612185 0.65875222 0.55586785 0.63425909 0.41522687 0.62260059 0.70396786 0.42569608 0.60035314 0.57725784 0.26785558 0.64841517 0.61939016 0.27361890 0.71011423 0.59179113 0.65108245 0.70570783 0.66787075 0.60614143 position of ions in cartesian coordinates (Angst): 10.75543530 10.71435620 6.34523730 11.13316860 8.53492580 8.54136075 13.86873840 10.42831140 6.18397875 17.50348830 6.93920320 4.63371825 15.59905830 7.76316800 6.94302750 15.19816380 4.94501740 4.01007825 10.18346580 10.05450020 8.01040275 12.40588620 11.56711460 6.27968145 7.02735270 9.72600640 8.34995685 5.35653390 8.06572780 10.20012225 6.90510120 6.75204220 7.86262470 17.36309250 7.60595820 6.39055245 17.02515030 5.15787840 4.36410735 19.35216570 10.00703420 6.89372250 19.08000960 12.18215960 8.95396230 18.16949940 12.70273080 6.11385345 10.28217870 11.25875020 9.13910055 8.59495440 9.61288160 7.89150765 12.46080390 12.44462180 7.70928180 12.41958930 12.57859560 4.96229325 18.22331880 6.62757300 7.40922705 18.03773790 9.10992600 6.46255935 17.48161740 4.38411880 5.77850640 17.91644430 4.41844220 3.16592730 6.43740210 8.15220500 8.82206250 6.94178850 6.99833180 6.15811380 3.93064530 9.03175320 10.09227300 18.88497810 11.62812200 7.29870690 18.49929600 12.32013320 4.46863890 20.66800230 12.57828380 9.49852140 10.74180240 9.90581000 5.59416270 10.00746690 11.45698280 6.01461435 10.99522500 11.90260940 8.94330810 11.03342010 7.71478240 7.81396290 10.75315860 8.17351960 9.50887815 12.20479950 8.75436000 8.66569230 14.83500900 10.95846420 6.17785185 13.83459240 9.80288200 5.27712225 13.89704820 9.74711720 7.04433765 13.21773720 13.03149380 7.86194205 13.27227450 12.75159520 4.53443115 6.85343070 10.63960860 9.52016520 6.26140770 10.25783600 7.18465155 4.96994250 6.63154640 10.32187380 6.04761570 8.55251500 11.42815725 8.28279510 6.31849060 8.23618920 5.91133740 5.68404100 8.16712545 7.73458350 7.47944780 5.73961455 6.08765370 7.21295680 5.64874470 3.92527860 9.98372580 10.44848265 3.25090170 8.91310260 9.34553700 16.92101460 7.57443480 3.94371555 18.56351700 7.04191320 4.33957170 18.17293860 5.68603040 7.14635640 15.03444930 8.41198380 6.27070500 15.54804960 8.21014740 7.94525085 15.08139720 6.79759920 6.97515825 14.91829560 3.88294760 3.94071750 14.92056960 5.42816560 3.05963010 14.58579360 5.40278980 4.80164820 17.56416570 3.41758940 5.74504860 17.52040410 4.33706020 2.28570390 20.01219840 9.43184420 8.10375090 20.30290890 9.99972160 5.74381530 18.25515810 13.42436660 9.05466810 18.58978830 11.12243700 9.88128330 16.67603550 12.68518180 6.22840305 18.67801770 14.07935720 6.38544120 18.01059420 11.54515680 4.01783370 19.45245510 12.38780320 4.10428350 21.30342690 11.83582260 9.76623675 21.17123490 13.35741500 9.09212145 -------------------------------------------------------------------------------------------------------- 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 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2398 Maximum index for augmentation-charges 4248 (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) : 0.1621415E+04 (-0.4228643E+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 = 15290.64318276 -Hartree energ DENC = -20806.64558144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02700178 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02139674 eigenvalues EBANDS = -932.48101740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1621.41493462 eV energy without entropy = 1621.39353788 energy(sigma->0) = 1621.40780237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319807E+04 (-0.1241329E+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 = 15290.64318276 -Hartree energ DENC = -20806.64558144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02700178 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00847681 eigenvalues EBANDS = -2252.25843512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 301.60764334 eV energy without entropy = 301.61612016 energy(sigma->0) = 301.61046895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6594582E+03 (-0.6549122E+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 = 15290.64318276 -Hartree energ DENC = -20806.64558144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02700178 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01309938 eigenvalues EBANDS = -2911.73817380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.85051915 eV energy without entropy = -357.86361852 energy(sigma->0) = -357.85488560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7542247E+02 (-0.7514706E+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 = 15290.64318276 -Hartree energ DENC = -20806.64558144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02700178 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03030545 eigenvalues EBANDS = -2987.17785480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27299407 eV energy without entropy = -433.30329952 energy(sigma->0) = -433.28309589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1693181E+01 (-0.1690737E+01) number of electron 184.0000019 magnetization augmentation part 8.2975545 magnetization Broyden mixing: rms(total) = 0.42712E+01 rms(broyden)= 0.42686E+01 rms(prec ) = 0.44313E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -20806.64558144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02700178 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03052952 eigenvalues EBANDS = -2988.87126006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96617526 eV energy without entropy = -434.99670478 energy(sigma->0) = -434.97635177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4605829E+02 (-0.1506716E+02) number of electron 184.0000015 magnetization augmentation part 6.3991657 magnetization Broyden mixing: rms(total) = 0.20871E+01 rms(broyden)= 0.20863E+01 rms(prec ) = 0.21249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21233.41043721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36801424 PAW double counting = 10139.24994425 -9993.77571934 entropy T*S EENTRO = 0.04290889 eigenvalues EBANDS = -2536.26748746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90788826 eV energy without entropy = -388.95079716 energy(sigma->0) = -388.92219123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3491434E+01 (-0.1261455E+01) number of electron 184.0000015 magnetization augmentation part 6.1051281 magnetization Broyden mixing: rms(total) = 0.10434E+01 rms(broyden)= 0.10432E+01 rms(prec ) = 0.10685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21373.45064099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.56343562 PAW double counting = 15062.35431290 -14917.60125882 entropy T*S EENTRO = 0.04358810 eigenvalues EBANDS = -2400.21077965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41645450 eV energy without entropy = -385.46004260 energy(sigma->0) = -385.43098387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1427952E+01 (-0.2656284E+00) number of electron 184.0000015 magnetization augmentation part 6.2012191 magnetization Broyden mixing: rms(total) = 0.43202E+00 rms(broyden)= 0.43195E+00 rms(prec ) = 0.45059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.2493 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21444.02043861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54363278 PAW double counting = 17311.59749685 -17167.05963552 entropy T*S EENTRO = 0.02617174 eigenvalues EBANDS = -2331.96061806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.98850247 eV energy without entropy = -384.01467421 energy(sigma->0) = -383.99722639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5465361E+00 (-0.8987827E-01) number of electron 184.0000015 magnetization augmentation part 6.1727402 magnetization Broyden mixing: rms(total) = 0.11470E+00 rms(broyden)= 0.11451E+00 rms(prec ) = 0.13459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.3018 1.1084 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21523.38482313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64726526 PAW double counting = 18966.87046616 -18822.63119415 entropy T*S EENTRO = 0.02345265 eigenvalues EBANDS = -2255.85202151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44196637 eV energy without entropy = -383.46541902 energy(sigma->0) = -383.44978392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6657241E-01 (-0.2638310E-01) number of electron 184.0000016 magnetization augmentation part 6.1622646 magnetization Broyden mixing: rms(total) = 0.85973E-01 rms(broyden)= 0.85751E-01 rms(prec ) = 0.10161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 2.2537 1.3498 1.0232 1.0232 0.5778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21542.19648340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22506062 PAW double counting = 19070.87029495 -18926.60403014 entropy T*S EENTRO = 0.03963194 eigenvalues EBANDS = -2237.59475629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37539396 eV energy without entropy = -383.41502590 energy(sigma->0) = -383.38860461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2681312E-01 (-0.3903782E-02) number of electron 184.0000016 magnetization augmentation part 6.1585488 magnetization Broyden mixing: rms(total) = 0.55118E-01 rms(broyden)= 0.55056E-01 rms(prec ) = 0.70507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.0703 2.0703 1.1671 1.1671 0.9576 0.5574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21554.05810913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45649509 PAW double counting = 19059.44756983 -18915.13303478 entropy T*S EENTRO = 0.03997124 eigenvalues EBANDS = -2225.98636144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34858085 eV energy without entropy = -383.38855209 energy(sigma->0) = -383.36190459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1978259E-01 (-0.7243939E-02) number of electron 184.0000016 magnetization augmentation part 6.1590568 magnetization Broyden mixing: rms(total) = 0.44787E-01 rms(broyden)= 0.44688E-01 rms(prec ) = 0.56128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 2.2426 2.2426 1.1905 1.1905 1.0456 0.6968 0.4633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21575.34542273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85503697 PAW double counting = 19047.02026640 -18902.63005742 entropy T*S EENTRO = 0.04011441 eigenvalues EBANDS = -2205.15362424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32879826 eV energy without entropy = -383.36891267 energy(sigma->0) = -383.34216973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.6487411E-02 (-0.2547976E-02) number of electron 184.0000016 magnetization augmentation part 6.1565700 magnetization Broyden mixing: rms(total) = 0.27170E-01 rms(broyden)= 0.27103E-01 rms(prec ) = 0.37214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 2.6344 2.6344 1.0967 1.0967 0.8657 0.8657 0.7160 0.5033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21585.40854556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04103332 PAW double counting = 19046.17014344 -18901.76192704 entropy T*S EENTRO = 0.03960161 eigenvalues EBANDS = -2195.28750496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32231085 eV energy without entropy = -383.36191246 energy(sigma->0) = -383.33551139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2223604E-02 (-0.3607308E-02) number of electron 184.0000016 magnetization augmentation part 6.1548763 magnetization Broyden mixing: rms(total) = 0.42765E-01 rms(broyden)= 0.42628E-01 rms(prec ) = 0.49639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 2.9590 2.6223 1.0168 1.0168 1.0996 1.0996 0.9398 0.4986 0.3132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21596.08359230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18914538 PAW double counting = 19017.43037780 -18872.99420474 entropy T*S EENTRO = 0.04030351 eigenvalues EBANDS = -2184.79145247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32453446 eV energy without entropy = -383.36483797 energy(sigma->0) = -383.33796896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2805208E-02 (-0.2590971E-02) number of electron 184.0000016 magnetization augmentation part 6.1530267 magnetization Broyden mixing: rms(total) = 0.13120E-01 rms(broyden)= 0.12925E-01 rms(prec ) = 0.19385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 3.2419 2.5088 1.2828 1.2828 0.9483 0.9483 0.9969 0.9969 0.4938 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21603.51944558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28438631 PAW double counting = 19006.37273405 -18861.92723664 entropy T*S EENTRO = 0.03941750 eigenvalues EBANDS = -2177.46208366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32733966 eV energy without entropy = -383.36675716 energy(sigma->0) = -383.34047883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1079685E-01 (-0.2794016E-03) number of electron 184.0000016 magnetization augmentation part 6.1522351 magnetization Broyden mixing: rms(total) = 0.13381E-01 rms(broyden)= 0.13337E-01 rms(prec ) = 0.17706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 3.6341 2.4980 1.4332 1.4332 1.0369 1.0192 1.0192 0.9696 0.9696 0.4869 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21609.85910710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34709054 PAW double counting = 19000.16492196 -18855.71945705 entropy T*S EENTRO = 0.03870912 eigenvalues EBANDS = -2171.19518234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33813651 eV energy without entropy = -383.37684563 energy(sigma->0) = -383.35103955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1297095E-01 (-0.3159886E-03) number of electron 184.0000016 magnetization augmentation part 6.1526362 magnetization Broyden mixing: rms(total) = 0.17064E-01 rms(broyden)= 0.16998E-01 rms(prec ) = 0.19778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 4.2542 2.4563 2.1264 1.3298 1.1001 1.1001 0.9897 0.9897 0.8999 0.7222 0.4774 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21616.77637866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38613972 PAW double counting = 18989.54513411 -18845.09563240 entropy T*S EENTRO = 0.04036490 eigenvalues EBANDS = -2164.33562347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35110746 eV energy without entropy = -383.39147236 energy(sigma->0) = -383.36456243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7426748E-02 (-0.3022538E-03) number of electron 184.0000016 magnetization augmentation part 6.1523106 magnetization Broyden mixing: rms(total) = 0.64782E-02 rms(broyden)= 0.63691E-02 rms(prec ) = 0.81239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 5.1224 2.4125 2.4125 1.0612 1.0612 1.1384 1.1384 1.1511 0.8539 0.8539 0.6275 0.4717 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21620.83930177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40979013 PAW double counting = 18988.07511863 -18843.62493606 entropy T*S EENTRO = 0.03877252 eigenvalues EBANDS = -2160.30286602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35853421 eV energy without entropy = -383.39730674 energy(sigma->0) = -383.37145839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4339047E-02 (-0.6362857E-04) number of electron 184.0000016 magnetization augmentation part 6.1523948 magnetization Broyden mixing: rms(total) = 0.40439E-02 rms(broyden)= 0.40365E-02 rms(prec ) = 0.52681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 5.5182 2.5386 2.5386 1.2844 1.2844 1.1163 0.9989 0.9989 1.0422 1.0422 0.7114 0.6633 0.4715 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21622.90639661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41985835 PAW double counting = 18986.79611708 -18842.34428923 entropy T*S EENTRO = 0.03921517 eigenvalues EBANDS = -2158.25226637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36287326 eV energy without entropy = -383.40208843 energy(sigma->0) = -383.37594498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7075265E-02 (-0.4199888E-04) number of electron 184.0000016 magnetization augmentation part 6.1520843 magnetization Broyden mixing: rms(total) = 0.38523E-02 rms(broyden)= 0.38422E-02 rms(prec ) = 0.47100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 6.6958 3.1693 2.3980 1.5037 1.5037 1.3672 1.0501 1.0501 0.9778 0.9778 0.8396 0.8396 0.5968 0.4695 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21624.24034137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41731339 PAW double counting = 18992.22503909 -18847.77387831 entropy T*S EENTRO = 0.03892681 eigenvalues EBANDS = -2156.92189648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36994852 eV energy without entropy = -383.40887534 energy(sigma->0) = -383.38292413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5860334E-02 (-0.3505600E-04) number of electron 184.0000016 magnetization augmentation part 6.1520993 magnetization Broyden mixing: rms(total) = 0.16646E-02 rms(broyden)= 0.16496E-02 rms(prec ) = 0.20892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6250 7.2529 3.3658 2.2566 2.2566 1.1229 1.1229 1.1988 1.1988 1.0125 1.0125 0.9750 0.9750 0.8680 0.5889 0.4692 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.21008684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40814003 PAW double counting = 18995.13216303 -18850.68013585 entropy T*S EENTRO = 0.03918283 eigenvalues EBANDS = -2155.94996042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37580886 eV energy without entropy = -383.41499169 energy(sigma->0) = -383.38886980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2446750E-02 (-0.1363091E-04) number of electron 184.0000016 magnetization augmentation part 6.1521274 magnetization Broyden mixing: rms(total) = 0.10843E-02 rms(broyden)= 0.10825E-02 rms(prec ) = 0.13794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 7.5464 3.7291 2.2867 2.2867 1.3660 1.3660 1.1001 1.1001 1.0688 1.0688 0.9260 0.9260 0.9399 0.8441 0.3237 0.4691 0.5852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.40293233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40327079 PAW double counting = 18995.01924510 -18850.56671672 entropy T*S EENTRO = 0.03908202 eigenvalues EBANDS = -2155.75509283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37825561 eV energy without entropy = -383.41733763 energy(sigma->0) = -383.39128295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1427515E-02 (-0.6376174E-05) number of electron 184.0000016 magnetization augmentation part 6.1520632 magnetization Broyden mixing: rms(total) = 0.95850E-03 rms(broyden)= 0.95815E-03 rms(prec ) = 0.11294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6860 7.8683 4.0958 2.4585 2.4585 1.5238 1.5238 1.0814 1.0814 1.1303 1.0779 1.0779 0.9551 0.9551 0.8391 0.8391 0.5885 0.4691 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.47133224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40059645 PAW double counting = 18995.38298492 -18850.93071943 entropy T*S EENTRO = 0.03908532 eigenvalues EBANDS = -2155.68518649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37968312 eV energy without entropy = -383.41876844 energy(sigma->0) = -383.39271156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7909749E-03 (-0.3301153E-05) number of electron 184.0000016 magnetization augmentation part 6.1520933 magnetization Broyden mixing: rms(total) = 0.45613E-03 rms(broyden)= 0.45533E-03 rms(prec ) = 0.57468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7527 8.3979 4.9411 2.6267 2.6151 1.4916 1.4916 1.1564 1.1564 1.3347 1.0728 1.0728 0.9811 0.9811 0.8769 0.8769 0.8483 0.3237 0.4691 0.5879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.49144029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39886775 PAW double counting = 18994.86034084 -18850.40784428 entropy T*S EENTRO = 0.03910971 eigenvalues EBANDS = -2155.66439618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38047410 eV energy without entropy = -383.41958381 energy(sigma->0) = -383.39351067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3967441E-03 (-0.1947594E-05) number of electron 184.0000016 magnetization augmentation part 6.1520523 magnetization Broyden mixing: rms(total) = 0.37117E-03 rms(broyden)= 0.36941E-03 rms(prec ) = 0.43490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7526 8.4686 5.0893 2.6694 2.6694 1.6843 1.6843 1.1150 1.1150 1.0894 1.0894 1.1903 1.1903 0.9590 0.9590 1.0256 0.8369 0.8369 0.3237 0.4691 0.5875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.51693837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39876412 PAW double counting = 18994.94925242 -18850.49681494 entropy T*S EENTRO = 0.03914164 eigenvalues EBANDS = -2155.63916406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38087084 eV energy without entropy = -383.42001248 energy(sigma->0) = -383.39391805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1477369E-03 (-0.4695467E-06) number of electron 184.0000016 magnetization augmentation part 6.1520287 magnetization Broyden mixing: rms(total) = 0.25385E-03 rms(broyden)= 0.25377E-03 rms(prec ) = 0.29868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7751 8.6311 5.3787 3.0446 2.5377 1.8050 1.8050 1.2305 1.2305 1.1301 1.1301 1.1950 1.1950 0.9734 0.9734 1.0564 0.8826 0.8826 0.8159 0.3237 0.4691 0.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.52129066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39885386 PAW double counting = 18994.64097831 -18850.18859079 entropy T*S EENTRO = 0.03913333 eigenvalues EBANDS = -2155.63499098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38101858 eV energy without entropy = -383.42015191 energy(sigma->0) = -383.39406302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.9616111E-04 (-0.4234432E-06) number of electron 184.0000016 magnetization augmentation part 6.1520157 magnetization Broyden mixing: rms(total) = 0.22537E-03 rms(broyden)= 0.22497E-03 rms(prec ) = 0.25197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7729 8.6671 5.4963 3.1138 2.4639 2.0080 2.0080 1.2481 1.2481 1.1575 1.1575 1.2073 1.2073 1.0402 1.0402 0.9625 0.9625 0.9469 0.8442 0.8442 0.3237 0.4691 0.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.52014920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39879437 PAW double counting = 18994.41594179 -18849.96357701 entropy T*S EENTRO = 0.03911871 eigenvalues EBANDS = -2155.63613175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38111474 eV energy without entropy = -383.42023345 energy(sigma->0) = -383.39415431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3543912E-04 (-0.1479724E-06) number of electron 184.0000016 magnetization augmentation part 6.1520301 magnetization Broyden mixing: rms(total) = 0.11499E-03 rms(broyden)= 0.11491E-03 rms(prec ) = 0.13652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8130 8.8011 5.9076 3.6447 2.5679 2.4294 1.3588 1.3588 1.5677 1.5677 1.1375 1.1375 1.0487 1.0487 0.9908 0.9908 1.0869 1.0869 0.8708 0.8708 0.8464 0.3237 0.4691 0.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.51976296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39870790 PAW double counting = 18994.47045641 -18850.01807950 entropy T*S EENTRO = 0.03912133 eigenvalues EBANDS = -2155.63648170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38115018 eV energy without entropy = -383.42027151 energy(sigma->0) = -383.39419062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3222424E-04 (-0.1833656E-06) number of electron 184.0000016 magnetization augmentation part 6.1520484 magnetization Broyden mixing: rms(total) = 0.12061E-03 rms(broyden)= 0.12030E-03 rms(prec ) = 0.13383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8004 8.8753 5.9821 3.8813 2.5745 2.5745 1.6219 1.6219 1.2700 1.2700 1.1436 1.1436 1.2175 1.1149 1.1149 0.9925 0.9925 0.9278 0.9278 0.8650 0.8650 0.8535 0.3237 0.4691 0.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.51652479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39868287 PAW double counting = 18994.42168216 -18849.96929974 entropy T*S EENTRO = 0.03912794 eigenvalues EBANDS = -2155.63973921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38118240 eV energy without entropy = -383.42031035 energy(sigma->0) = -383.39422505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8727933E-05 (-0.4511361E-07) number of electron 184.0000016 magnetization augmentation part 6.1520484 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15290.64318276 -Hartree energ DENC = -21625.51839530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39877525 PAW double counting = 18994.46217009 -18850.00980048 entropy T*S EENTRO = 0.03912339 eigenvalues EBANDS = -2155.63795243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38119113 eV energy without entropy = -383.42031452 energy(sigma->0) = -383.39423226 -------------------------------------------------------------------------------------------------------- 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 -57.6109 2 -57.5351 3 -57.8909 4 -57.7080 5 -57.5456 6 -58.0388 7 -93.1841 8 -93.4384 9 -93.2817 10 -93.0040 11 -92.9563 12 -93.2218 13 -93.6029 14 -93.3163 15 -93.0447 16 -93.2010 17 -79.4881 18 -79.9225 19 -80.4058 20 -80.1484 21 -79.5437 22 -79.9388 23 -80.5121 24 -80.2966 25 -72.1670 26 -72.3493 27 -72.4938 28 -72.1780 29 -72.6858 30 -72.3759 31 -41.7172 32 -41.6414 33 -43.5388 34 -41.3464 35 -41.2917 36 -41.3760 37 -41.7338 38 -41.8027 39 -41.7307 40 -44.7574 41 -44.5776 42 -40.0382 43 -39.9396 44 -40.0071 45 -40.0062 46 -39.9145 47 -39.9916 48 -43.0600 49 -43.0781 50 -43.1895 51 -43.2055 52 -41.8382 53 -41.7364 54 -43.6349 55 -41.5328 56 -41.4448 57 -41.5007 58 -41.8226 59 -41.8763 60 -41.8108 61 -44.8231 62 -44.7371 63 -40.0820 64 -40.0442 65 -40.1071 66 -40.0748 67 -40.1631 68 -40.1808 69 -43.3455 70 -43.3052 71 -43.1508 72 -43.1700 E-fermi : -5.3414 XC(G=0): -1.0340 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0746 2.00000 2 -24.9249 2.00000 3 -24.5147 2.00000 4 -24.4171 2.00000 5 -24.2652 2.00000 6 -24.2175 2.00000 7 -23.7367 2.00000 8 -23.6954 2.00000 9 -20.8445 2.00000 10 -20.6782 2.00000 11 -20.5665 2.00000 12 -20.4934 2.00000 13 -19.8255 2.00000 14 -19.7265 2.00000 15 -17.3785 2.00000 16 -17.2794 2.00000 17 -16.9111 2.00000 18 -16.7370 2.00000 19 -16.4536 2.00000 20 -16.3341 2.00000 21 -13.7577 2.00000 22 -13.7386 2.00000 23 -13.4738 2.00000 24 -13.3381 2.00000 25 -13.0387 2.00000 26 -12.9681 2.00000 27 -12.5484 2.00000 28 -12.4238 2.00000 29 -12.4181 2.00000 30 -12.3368 2.00000 31 -11.8357 2.00000 32 -11.7628 2.00000 33 -11.7200 2.00000 34 -11.6062 2.00000 35 -11.5614 2.00000 36 -11.4691 2.00000 37 -10.7434 2.00000 38 -10.6405 2.00000 39 -10.3492 2.00000 40 -10.3208 2.00000 41 -10.0911 2.00000 42 -10.0166 2.00000 43 -9.8946 2.00000 44 -9.8345 2.00000 45 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-0.00000 98 -0.2738 -0.00000 99 -0.1134 -0.00000 100 -0.0320 -0.00000 101 0.0357 0.00000 102 0.1799 0.00000 103 0.2097 0.00000 104 0.2369 0.00000 105 0.2908 0.00000 106 0.3464 0.00000 107 0.4086 0.00000 108 0.4248 0.00000 109 0.4799 0.00000 110 0.5035 0.00000 111 0.5333 0.00000 112 0.5710 0.00000 113 0.6197 0.00000 114 0.6659 0.00000 115 0.7101 0.00000 116 0.7188 0.00000 117 0.7456 0.00000 118 0.7732 0.00000 119 0.8183 0.00000 120 0.8448 0.00000 121 0.8605 0.00000 122 0.8865 0.00000 123 0.9116 0.00000 124 0.9271 0.00000 125 0.9882 0.00000 126 1.0204 0.00000 127 1.0555 0.00000 128 1.0714 0.00000 129 1.0924 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004 13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006 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8.01040 -0.045364 -0.033496 -0.002804 12.40589 11.56711 6.27968 -0.089826 0.065907 -0.011888 7.02735 9.72601 8.34996 -0.074411 -0.003495 0.023440 5.35653 8.06573 10.20012 -0.001781 -0.000941 -0.013284 6.90510 6.75204 7.86262 -0.005030 0.008759 -0.006769 17.36309 7.60596 6.39055 0.138687 -0.087308 -0.010498 17.02515 5.15788 4.36411 -0.002858 -0.014136 0.005853 19.35217 10.00703 6.89372 -0.049004 -0.052847 0.014190 19.08001 12.18216 8.95396 0.105620 0.034037 0.090470 18.16950 12.70273 6.11385 -0.050557 0.013042 0.095476 10.28218 11.25875 9.13910 0.011957 0.017983 0.008805 8.59495 9.61288 7.89151 0.123512 0.006401 -0.017623 12.46080 12.44462 7.70928 -0.037692 0.040304 0.038883 12.41959 12.57860 4.96229 -0.063648 0.103105 -0.058562 18.22332 6.62757 7.40923 0.088655 -0.007561 0.018129 18.03774 9.10993 6.46256 0.044903 0.052403 0.013928 17.48162 4.38412 5.77851 -0.011477 0.013272 -0.004946 17.91644 4.41844 3.16593 0.014289 0.011721 0.019447 6.43740 8.15220 8.82206 -0.000744 0.001290 0.001164 6.94179 6.99833 6.15811 0.008304 -0.009563 0.004010 3.93065 9.03175 10.09227 0.009371 -0.003817 0.012010 18.88498 11.62812 7.29871 -0.018273 -0.003709 -0.060047 18.49930 12.32013 4.46864 0.148581 -0.153133 -0.214491 20.66800 12.57828 9.49852 -0.327452 -0.040999 0.019327 10.74180 9.90581 5.59416 0.008729 0.011260 0.005776 10.00747 11.45698 6.01461 -0.027297 -0.003703 -0.001845 10.99522 11.90261 8.94331 -0.009746 -0.009309 0.001640 11.03342 7.71478 7.81396 -0.001523 0.000657 0.002169 10.75316 8.17352 9.50888 -0.000492 -0.000951 0.001060 12.20480 8.75436 8.66569 -0.007427 -0.000743 -0.002024 14.83501 10.95846 6.17785 -0.037967 0.075082 -0.005119 13.83459 9.80288 5.27712 -0.076395 0.074091 -0.010718 13.89705 9.74712 7.04434 -0.123981 0.110106 0.032337 13.21774 13.03149 7.86194 0.012211 0.018294 0.003264 13.27227 12.75160 4.53443 0.001939 0.010023 0.003663 6.85343 10.63961 9.52017 0.003467 -0.001469 -0.006224 6.26141 10.25784 7.18465 0.002761 0.000760 -0.001728 4.96994 6.63155 10.32187 0.004231 0.000775 0.004418 6.04762 8.55251 11.42816 0.005316 0.006286 0.006164 8.28280 6.31849 8.23619 0.003580 -0.001905 -0.001936 5.91134 5.68404 8.16713 -0.003745 -0.003696 0.001882 7.73458 7.47945 5.73961 -0.003839 -0.000824 0.000909 6.08765 7.21296 5.64874 -0.007932 0.003343 -0.003193 3.92528 9.98373 10.44848 0.000846 0.000874 -0.002368 3.25090 8.91310 9.34554 -0.001954 -0.001446 -0.003745 16.92101 7.57443 3.94372 0.006071 -0.002694 0.009715 18.56352 7.04191 4.33957 -0.005677 -0.000248 -0.002336 18.17294 5.68603 7.14636 0.012714 -0.040627 0.000179 15.03445 8.41198 6.27071 0.054872 -0.061858 -0.109560 15.54805 8.21015 7.94525 0.031008 -0.021247 0.081994 15.08140 6.79760 6.97516 0.024338 -0.187019 0.053618 14.91830 3.88295 3.94072 0.004581 -0.005953 0.001295 14.92057 5.42817 3.05963 -0.006523 -0.001462 -0.001440 14.58579 5.40279 4.80165 0.002441 -0.003779 0.002441 17.56417 3.41759 5.74505 0.006588 -0.006618 -0.005086 17.52040 4.33706 2.28570 -0.011317 -0.001888 -0.027486 20.01220 9.43184 8.10375 -0.003780 0.002762 -0.008991 20.30291 9.99972 5.74382 -0.000318 0.001177 -0.009089 18.25516 13.42437 9.05467 0.001527 -0.008679 -0.016836 18.58979 11.12244 9.88128 0.002796 0.003976 -0.024911 16.67604 12.68518 6.22840 0.008517 0.006820 -0.002746 18.67802 14.07936 6.38544 0.000009 -0.001609 -0.011221 18.01059 11.54516 4.01783 0.048156 0.117914 0.067986 19.45246 12.38780 4.10428 -0.176735 -0.001262 0.077855 21.30343 11.83582 9.76624 0.122535 -0.117620 0.041942 21.17123 13.35741 9.09212 0.119696 0.152389 -0.072239 ----------------------------------------------------------------------------------- total drift: -0.006192 -0.022643 0.037088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3811911305 eV energy without entropy= -383.4203145227 energy(sigma->0) = -383.39423226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.674 1.511 0.017 2.203 4 0.672 1.491 0.013 2.176 5 0.675 1.518 0.017 2.210 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.673 0.967 0.322 1.962 9 0.675 0.966 0.274 1.914 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.668 0.964 0.337 1.969 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.272 1.911 15 0.678 0.980 0.237 1.895 16 0.679 0.979 0.239 1.897 17 1.244 2.948 0.010 4.202 18 1.233 2.980 0.004 4.218 19 1.242 2.950 0.010 4.203 20 1.245 2.945 0.011 4.201 21 1.245 2.948 0.011 4.204 22 1.235 2.973 0.005 4.213 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 3.213 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 2.241 0.014 3.218 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 0.156 55 0.164 0.002 0.000 0.166 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 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 0.167 -------------------------------------------------- tot 33.11 55.81 3.05 91.96 total amount of memory used by VASP MPI-rank0 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 300.836 User time (sec): 296.690 System time (sec): 4.147 Elapsed time (sec): 300.943 Maximum memory used (kb): 2871532. Average memory used (kb): N/A Minor page faults: 231910 Major page faults: 0 Voluntary context switches: 3171