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 03:35:23 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 0.371 0.582 0.411- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.367 0.470 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.458 0.505 0.393- 37 1.09 38 1.10 39 1.10 8 1.87 4 0.622 0.612 0.352- 52 1.10 53 1.10 13 1.87 12 1.87 5 0.588 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.632 0.717 0.506- 59 1.10 58 1.10 60 1.10 13 1.87 7 0.348 0.555 0.522- 17 1.66 18 1.66 2 1.87 1 1.87 8 0.432 0.589 0.407- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.243 0.558 0.556- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.412 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.551 0.390- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.615 0.700 0.388- 24 1.66 23 1.68 4 1.87 6 1.87 14 0.570 0.425 0.250- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.637 0.321 0.318- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.362 0.612 0.598- 33 0.98 7 1.66 18 0.293 0.553 0.515- 9 1.63 7 1.66 19 0.446 0.624 0.506- 40 0.97 8 1.69 20 0.444 0.642 0.325- 41 0.97 8 1.66 21 0.533 0.596 0.385- 54 1.00 12 1.66 22 0.576 0.487 0.322- 12 1.64 14 1.64 23 0.561 0.718 0.377- 61 0.97 13 1.68 24 0.642 0.751 0.317- 62 0.97 13 1.66 25 0.223 0.480 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.433 0.405- 48 1.02 49 1.02 11 1.72 27 0.151 0.510 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.347 0.293- 14 1.73 16 1.76 15 1.76 29 0.678 0.367 0.266- 69 1.02 70 1.02 16 1.72 30 0.515 0.246 0.229- 72 1.02 71 1.02 15 1.72 31 0.361 0.546 0.359- 1 1.10 32 0.356 0.631 0.394- 1 1.11 33 0.392 0.630 0.588- 17 0.98 34 0.359 0.431 0.507- 2 1.10 35 0.352 0.456 0.620- 2 1.10 36 0.404 0.469 0.567- 2 1.10 37 0.494 0.510 0.391- 3 1.09 38 0.448 0.481 0.330- 3 1.10 39 0.450 0.470 0.446- 3 1.10 40 0.477 0.639 0.512- 19 0.97 41 0.475 0.641 0.306- 20 0.97 42 0.242 0.602 0.636- 9 1.50 43 0.214 0.586 0.484- 9 1.49 44 0.195 0.398 0.712- 10 1.49 45 0.233 0.501 0.764- 10 1.49 46 0.267 0.375 0.521- 11 1.49 47 0.186 0.368 0.542- 11 1.49 48 0.245 0.448 0.369- 26 1.02 49 0.190 0.457 0.383- 26 1.02 50 0.150 0.560 0.733- 27 1.02 51 0.123 0.497 0.684- 27 1.02 52 0.657 0.596 0.367- 4 1.10 53 0.621 0.612 0.278- 4 1.10 54 0.539 0.645 0.380- 21 1.00 55 0.619 0.489 0.509- 5 1.10 56 0.561 0.482 0.522- 5 1.10 57 0.588 0.557 0.554- 5 1.10 58 0.626 0.770 0.524- 6 1.10 59 0.667 0.705 0.516- 6 1.10 60 0.612 0.686 0.553- 6 1.10 61 0.549 0.762 0.373- 23 0.97 62 0.660 0.786 0.343- 24 0.97 63 0.523 0.422 0.221- 14 1.49 64 0.599 0.440 0.172- 14 1.49 65 0.559 0.239 0.377- 15 1.49 66 0.502 0.327 0.359- 15 1.49 67 0.647 0.326 0.415- 16 1.49 68 0.641 0.249 0.289- 16 1.50 69 0.692 0.407 0.297- 29 1.02 70 0.681 0.369 0.199- 29 1.02 71 0.493 0.269 0.188- 30 1.02 72 0.533 0.211 0.195- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.370872910 0.581972900 0.411483590 0.367379180 0.469832590 0.556628100 0.458086820 0.504762780 0.392614530 0.622484620 0.611730850 0.351630320 0.587761110 0.516996910 0.504041740 0.631782600 0.716789720 0.506002440 0.348279190 0.555102680 0.522196350 0.432485740 0.589254310 0.407165360 0.243070830 0.557838030 0.556205170 0.201179130 0.471483670 0.697746780 0.224122630 0.412091550 0.515113250 0.579398180 0.550525610 0.389737800 0.615410410 0.700475390 0.387783530 0.570250890 0.425004770 0.250358920 0.539056180 0.289725920 0.315736100 0.637144370 0.320560870 0.317507250 0.361624120 0.611795240 0.598107530 0.293156540 0.552940820 0.515230400 0.446058350 0.624174090 0.505897270 0.444257720 0.641815830 0.324500510 0.533080930 0.595529150 0.384893010 0.576436060 0.486833250 0.321567630 0.560800870 0.717519660 0.376676670 0.641869270 0.750847110 0.317354110 0.223499680 0.479722040 0.590271320 0.218057200 0.432985640 0.404583190 0.150740280 0.510458960 0.718128820 0.582559790 0.346594410 0.292988750 0.678206230 0.366643150 0.266242150 0.515250840 0.246420750 0.228757480 0.361144710 0.546097320 0.359012000 0.355647360 0.630622240 0.394207100 0.391525750 0.629897190 0.587953440 0.358804550 0.431238060 0.507272600 0.351643110 0.455989380 0.620253270 0.403708120 0.468654980 0.566843260 0.494340510 0.509697930 0.390514260 0.447591750 0.480718020 0.330151910 0.449604770 0.469625270 0.446365830 0.476838270 0.638603740 0.511755770 0.475254730 0.641415540 0.305716800 0.241501940 0.602178610 0.636429850 0.214259340 0.586020430 0.484415140 0.194517170 0.398399230 0.712070000 0.232755690 0.500668040 0.763737280 0.267389560 0.375438340 0.521035300 0.186498170 0.367528480 0.541803120 0.245071200 0.447941580 0.368862740 0.190119140 0.456736850 0.382701110 0.149997720 0.560104920 0.732808600 0.122768110 0.496695680 0.684393800 0.656626090 0.595822300 0.367042470 0.620563650 0.612066270 0.278232230 0.539024880 0.644830310 0.379893190 0.619186570 0.489352840 0.509227560 0.560908070 0.482198120 0.521815130 0.588213480 0.556874180 0.554252950 0.626162770 0.769511500 0.524064730 0.667256660 0.705176040 0.515855860 0.612417290 0.685955650 0.553015750 0.548731140 0.762407420 0.373269490 0.659583540 0.786328790 0.343129070 0.522752770 0.422328480 0.221409330 0.599291070 0.439975140 0.172436350 0.558921140 0.238753520 0.376794620 0.502116990 0.327424180 0.358977260 0.646535880 0.326425250 0.415022500 0.640980650 0.249097440 0.289268220 0.691714460 0.407236980 0.296597040 0.681212980 0.369468530 0.198864390 0.492800490 0.269274630 0.187935800 0.532577430 0.210728260 0.194994350 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) 0.37087291 0.58197290 0.41148359 0.36737918 0.46983259 0.55662810 0.45808682 0.50476278 0.39261453 0.62248462 0.61173085 0.35163032 0.58776111 0.51699691 0.50404174 0.63178260 0.71678972 0.50600244 0.34827919 0.55510268 0.52219635 0.43248574 0.58925431 0.40716536 0.24307083 0.55783803 0.55620517 0.20117913 0.47148367 0.69774678 0.22412263 0.41209155 0.51511325 0.57939818 0.55052561 0.38973780 0.61541041 0.70047539 0.38778353 0.57025089 0.42500477 0.25035892 0.53905618 0.28972592 0.31573610 0.63714437 0.32056087 0.31750725 0.36162412 0.61179524 0.59810753 0.29315654 0.55294082 0.51523040 0.44605835 0.62417409 0.50589727 0.44425772 0.64181583 0.32450051 0.53308093 0.59552915 0.38489301 0.57643606 0.48683325 0.32156763 0.56080087 0.71751966 0.37667667 0.64186927 0.75084711 0.31735411 0.22349968 0.47972204 0.59027132 0.21805720 0.43298564 0.40458319 0.15074028 0.51045896 0.71812882 0.58255979 0.34659441 0.29298875 0.67820623 0.36664315 0.26624215 0.51525084 0.24642075 0.22875748 0.36114471 0.54609732 0.35901200 0.35564736 0.63062224 0.39420710 0.39152575 0.62989719 0.58795344 0.35880455 0.43123806 0.50727260 0.35164311 0.45598938 0.62025327 0.40370812 0.46865498 0.56684326 0.49434051 0.50969793 0.39051426 0.44759175 0.48071802 0.33015191 0.44960477 0.46962527 0.44636583 0.47683827 0.63860374 0.51175577 0.47525473 0.64141554 0.30571680 0.24150194 0.60217861 0.63642985 0.21425934 0.58602043 0.48441514 0.19451717 0.39839923 0.71207000 0.23275569 0.50066804 0.76373728 0.26738956 0.37543834 0.52103530 0.18649817 0.36752848 0.54180312 0.24507120 0.44794158 0.36886274 0.19011914 0.45673685 0.38270111 0.14999772 0.56010492 0.73280860 0.12276811 0.49669568 0.68439380 0.65662609 0.59582230 0.36704247 0.62056365 0.61206627 0.27823223 0.53902488 0.64483031 0.37989319 0.61918657 0.48935284 0.50922756 0.56090807 0.48219812 0.52181513 0.58821348 0.55687418 0.55425295 0.62616277 0.76951150 0.52406473 0.66725666 0.70517604 0.51585586 0.61241729 0.68595565 0.55301575 0.54873114 0.76240742 0.37326949 0.65958354 0.78632879 0.34312907 0.52275277 0.42232848 0.22140933 0.59929107 0.43997514 0.17243635 0.55892114 0.23875352 0.37679462 0.50211699 0.32742418 0.35897726 0.64653588 0.32642525 0.41502250 0.64098065 0.24909744 0.28926822 0.69171446 0.40723698 0.29659704 0.68121298 0.36946853 0.19886439 0.49280049 0.26927463 0.18793580 0.53257743 0.21072826 0.19499435 position of ions in cartesian coordinates (Angst): 11.12618730 11.63945800 6.17225385 11.02137540 9.39665180 8.34942150 13.74260460 10.09525560 5.88921795 18.67453860 12.23461700 5.27445480 17.63283330 10.33993820 7.56062610 18.95347800 14.33579440 7.59003660 10.44837570 11.10205360 7.83294525 12.97457220 11.78508620 6.10748040 7.29212490 11.15676060 8.34307755 6.03537390 9.42967340 10.46620170 6.72367890 8.24183100 7.72669875 17.38194540 11.01051220 5.84606700 18.46231230 14.00950780 5.81675295 17.10752670 8.50009540 3.75538380 16.17168540 5.79451840 4.73604150 19.11433110 6.41121740 4.76260875 10.84872360 12.23590480 8.97161295 8.79469620 11.05881640 7.72845600 13.38175050 12.48348180 7.58845905 13.32773160 12.83631660 4.86750765 15.99242790 11.91058300 5.77339515 17.29308180 9.73666500 4.82351445 16.82402610 14.35039320 5.65015005 19.25607810 15.01694220 4.76031165 6.70499040 9.59444080 8.85406980 6.54171600 8.65971280 6.06874785 4.52220840 10.20917920 10.77193230 17.47679370 6.93188820 4.39483125 20.34618690 7.33286300 3.99363225 15.45752520 4.92841500 3.43136220 10.83434130 10.92194640 5.38518000 10.66942080 12.61244480 5.91310650 11.74577250 12.59794380 8.81930160 10.76413650 8.62476120 7.60908900 10.54929330 9.11978760 9.30379905 12.11124360 9.37309960 8.50264890 14.83021530 10.19395860 5.85771390 13.42775250 9.61436040 4.95227865 13.48814310 9.39250540 6.69548745 14.30514810 12.77207480 7.67633655 14.25764190 12.82831080 4.58575200 7.24505820 12.04357220 9.54644775 6.42778020 11.72040860 7.26622710 5.83551510 7.96798460 10.68105000 6.98267070 10.01336080 11.45605920 8.02168680 7.50876680 7.81552950 5.59494510 7.35056960 8.12704680 7.35213600 8.95883160 5.53294110 5.70357420 9.13473700 5.74051665 4.49993160 11.20209840 10.99212900 3.68304330 9.93391360 10.26590700 19.69878270 11.91644600 5.50563705 18.61690950 12.24132540 4.17348345 16.17074640 12.89660620 5.69839785 18.57559710 9.78705680 7.63841340 16.82724210 9.64396240 7.82722695 17.64640440 11.13748360 8.31379425 18.78488310 15.39023000 7.86097095 20.01769980 14.10352080 7.73783790 18.37251870 13.71911300 8.29523625 16.46193420 15.24814840 5.59904235 19.78750620 15.72657580 5.14693605 15.68258310 8.44656960 3.32113995 17.97873210 8.79950280 2.58654525 16.76763420 4.77507040 5.65191930 15.06350970 6.54848360 5.38465890 19.39607640 6.52850500 6.22533750 19.22941950 4.98194880 4.33902330 20.75143380 8.14473960 4.44895560 20.43638940 7.38937060 2.98296585 14.78401470 5.38549260 2.81903700 15.97732290 4.21456520 2.92491525 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2385 Maximum index for augmentation-charges 4239 (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) : 0.1632011E+04 (-0.4227606E+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 = 16641.55742016 -Hartree energ DENC = -22155.14860829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53597192 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01761402 eigenvalues EBANDS = -924.80179651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1632.01055348 eV energy without entropy = 1631.99293946 energy(sigma->0) = 1632.00468214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326103E+04 (-0.1246825E+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 = 16641.55742016 -Hartree energ DENC = -22155.14860829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53597192 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02337434 eigenvalues EBANDS = -2250.86391449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 305.90744715 eV energy without entropy = 305.93082149 energy(sigma->0) = 305.91523860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6547122E+03 (-0.6488136E+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 = 16641.55742016 -Hartree energ DENC = -22155.14860829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53597192 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02738227 eigenvalues EBANDS = -2905.62688827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -348.80477002 eV energy without entropy = -348.83215229 energy(sigma->0) = -348.81389744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8388108E+02 (-0.8350346E+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 = 16641.55742016 -Hartree energ DENC = -22155.14860829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53597192 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03266806 eigenvalues EBANDS = -2989.51325474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.68585070 eV energy without entropy = -432.71851877 energy(sigma->0) = -432.69674006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2017431E+01 (-0.2013473E+01) number of electron 184.0000008 magnetization augmentation part 8.2898935 magnetization Broyden mixing: rms(total) = 0.42623E+01 rms(broyden)= 0.42598E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22155.14860829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53597192 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03300767 eigenvalues EBANDS = -2991.53102490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70328125 eV energy without entropy = -434.73628892 energy(sigma->0) = -434.71428381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4584878E+02 (-0.1472654E+02) number of electron 184.0000015 magnetization augmentation part 6.4198042 magnetization Broyden mixing: rms(total) = 0.20785E+01 rms(broyden)= 0.20777E+01 rms(prec ) = 0.21165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1580 1.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22579.71401976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.73333717 PAW double counting = 10142.43507552 -9996.95106915 entropy T*S EENTRO = 0.04232389 eigenvalues EBANDS = -2541.19927920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.85450576 eV energy without entropy = -388.89682965 energy(sigma->0) = -388.86861373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3523898E+01 (-0.1260713E+01) number of electron 184.0000017 magnetization augmentation part 6.1187815 magnetization Broyden mixing: rms(total) = 0.10354E+01 rms(broyden)= 0.10352E+01 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 1.2952 1.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22722.29393954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.00861151 PAW double counting = 15102.37591419 -14957.66241604 entropy T*S EENTRO = 0.04727940 eigenvalues EBANDS = -2402.60518351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33060824 eV energy without entropy = -385.37788763 energy(sigma->0) = -385.34636803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1428455E+01 (-0.2295312E+00) number of electron 184.0000016 magnetization augmentation part 6.2175640 magnetization Broyden mixing: rms(total) = 0.41880E+00 rms(broyden)= 0.41875E+00 rms(prec ) = 0.43776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 2.2979 1.0814 1.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22794.22479300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.94921035 PAW double counting = 17333.77515562 -17189.27740062 entropy T*S EENTRO = 0.02723803 eigenvalues EBANDS = -2332.95068949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.90215336 eV energy without entropy = -383.92939140 energy(sigma->0) = -383.91123271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5640396E+00 (-0.7812209E-01) number of electron 184.0000016 magnetization augmentation part 6.1859972 magnetization Broyden mixing: rms(total) = 0.11447E+00 rms(broyden)= 0.11423E+00 rms(prec ) = 0.13423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.3117 1.0283 1.0283 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22878.59540980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20047402 PAW double counting = 19032.42718361 -18888.24790193 entropy T*S EENTRO = 0.03211215 eigenvalues EBANDS = -2251.95369756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33811375 eV energy without entropy = -383.37022590 energy(sigma->0) = -383.34881780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4473624E-01 (-0.3910673E-01) number of electron 184.0000016 magnetization augmentation part 6.1761756 magnetization Broyden mixing: rms(total) = 0.74641E-01 rms(broyden)= 0.74485E-01 rms(prec ) = 0.91914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 2.2606 1.4221 1.0292 1.0292 0.6278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22894.73706381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60877233 PAW double counting = 19077.89511934 -18933.68118562 entropy T*S EENTRO = 0.02369639 eigenvalues EBANDS = -2236.20184190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29337750 eV energy without entropy = -383.31707390 energy(sigma->0) = -383.30127630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2954718E-01 (-0.2249786E-02) number of electron 184.0000016 magnetization augmentation part 6.1754456 magnetization Broyden mixing: rms(total) = 0.55573E-01 rms(broyden)= 0.55540E-01 rms(prec ) = 0.71705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 2.0696 2.0696 1.0891 1.0891 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22909.24275759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85274183 PAW double counting = 19068.56185106 -18924.28783766 entropy T*S EENTRO = 0.02686343 eigenvalues EBANDS = -2221.97381715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26383032 eV energy without entropy = -383.29069375 energy(sigma->0) = -383.27278480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3043412E-01 (-0.5816386E-02) number of electron 184.0000016 magnetization augmentation part 6.1726382 magnetization Broyden mixing: rms(total) = 0.38898E-01 rms(broyden)= 0.38794E-01 rms(prec ) = 0.51057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.5388 2.5388 1.1373 1.1373 0.9760 0.7354 0.7354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22931.30786134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23694117 PAW double counting = 19054.04656338 -18909.71495145 entropy T*S EENTRO = 0.02883339 eigenvalues EBANDS = -2200.32204711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23339620 eV energy without entropy = -383.26222959 energy(sigma->0) = -383.24300733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.9767835E-02 (-0.3722207E-02) number of electron 184.0000016 magnetization augmentation part 6.1718524 magnetization Broyden mixing: rms(total) = 0.21674E-01 rms(broyden)= 0.21570E-01 rms(prec ) = 0.31023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.6336 2.6336 1.0602 1.0602 1.0247 1.0247 0.7268 0.7268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22948.95986911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50592223 PAW double counting = 19039.49456378 -18895.11944066 entropy T*S EENTRO = 0.02839857 eigenvalues EBANDS = -2182.97232894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22362837 eV energy without entropy = -383.25202694 energy(sigma->0) = -383.23309456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4039625E-02 (-0.1130985E-02) number of electron 184.0000016 magnetization augmentation part 6.1697327 magnetization Broyden mixing: rms(total) = 0.17352E-01 rms(broyden)= 0.17332E-01 rms(prec ) = 0.25081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 3.2026 2.5577 1.1548 1.1548 1.0090 1.0090 0.8836 0.7532 0.7532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22956.22149382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59736249 PAW double counting = 19029.99970692 -18885.61966604 entropy T*S EENTRO = 0.02759476 eigenvalues EBANDS = -2175.81029807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22766799 eV energy without entropy = -383.25526276 energy(sigma->0) = -383.23686625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7835012E-02 (-0.3680478E-03) number of electron 184.0000016 magnetization augmentation part 6.1691712 magnetization Broyden mixing: rms(total) = 0.12048E-01 rms(broyden)= 0.12045E-01 rms(prec ) = 0.17319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 3.8491 2.4743 2.0086 1.1313 1.1313 0.9670 0.9670 0.8780 0.6918 0.6918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22967.02745898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70417842 PAW double counting = 19013.08770031 -18868.69233828 entropy T*S EENTRO = 0.02662319 eigenvalues EBANDS = -2165.13333342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23550300 eV energy without entropy = -383.26212619 energy(sigma->0) = -383.24437740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1202267E-01 (-0.5474024E-03) number of electron 184.0000016 magnetization augmentation part 6.1680055 magnetization Broyden mixing: rms(total) = 0.93539E-02 rms(broyden)= 0.93289E-02 rms(prec ) = 0.12068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 4.6886 2.4980 2.2316 1.3281 1.1355 1.1355 1.0450 1.0450 0.8074 0.6854 0.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22975.65092118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76982282 PAW double counting = 19005.46672469 -18861.07034222 entropy T*S EENTRO = 0.02645003 eigenvalues EBANDS = -2156.58838558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24752568 eV energy without entropy = -383.27397571 energy(sigma->0) = -383.25634235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1135128E-01 (-0.3393897E-03) number of electron 184.0000016 magnetization augmentation part 6.1683844 magnetization Broyden mixing: rms(total) = 0.55182E-02 rms(broyden)= 0.55075E-02 rms(prec ) = 0.71020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 5.1307 2.4890 2.4890 1.2798 1.2798 1.1327 1.1327 0.9964 0.9964 0.8402 0.6871 0.6871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22980.43750435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77698917 PAW double counting = 18999.57729482 -18855.17795050 entropy T*S EENTRO = 0.02627029 eigenvalues EBANDS = -2151.82310213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25887695 eV energy without entropy = -383.28514724 energy(sigma->0) = -383.26763372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7156081E-02 (-0.1268244E-03) number of electron 184.0000016 magnetization augmentation part 6.1682577 magnetization Broyden mixing: rms(total) = 0.54619E-02 rms(broyden)= 0.54570E-02 rms(prec ) = 0.63259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6242 5.8284 2.7841 2.4880 1.0591 1.0591 1.2543 1.2543 1.2627 1.0049 1.0049 0.6850 0.6850 0.7443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22982.37510143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77887915 PAW double counting = 19002.78450998 -18858.38522944 entropy T*S EENTRO = 0.02629663 eigenvalues EBANDS = -2149.89451368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26603303 eV energy without entropy = -383.29232967 energy(sigma->0) = -383.27479858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.3826845E-02 (-0.4264955E-04) number of electron 184.0000016 magnetization augmentation part 6.1680375 magnetization Broyden mixing: rms(total) = 0.27291E-02 rms(broyden)= 0.27276E-02 rms(prec ) = 0.35113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6502 6.4535 2.9013 2.3732 1.7534 1.0848 1.0848 1.2047 1.2047 0.9584 0.9584 0.9434 0.8187 0.6817 0.6817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22983.43492926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77916948 PAW double counting = 19004.63352077 -18860.23381716 entropy T*S EENTRO = 0.02618323 eigenvalues EBANDS = -2148.83911269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26985988 eV energy without entropy = -383.29604311 energy(sigma->0) = -383.27858762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3614508E-02 (-0.1826614E-04) number of electron 184.0000016 magnetization augmentation part 6.1680557 magnetization Broyden mixing: rms(total) = 0.21373E-02 rms(broyden)= 0.21364E-02 rms(prec ) = 0.27064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 7.0147 3.3821 2.4243 1.6882 1.6882 1.0859 1.0859 1.1022 1.1022 1.0163 1.0163 0.9870 0.6825 0.6825 0.7603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22983.82956332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77104280 PAW double counting = 19005.42924695 -18861.02811140 entropy T*S EENTRO = 0.02615876 eigenvalues EBANDS = -2148.44137393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27347439 eV energy without entropy = -383.29963315 energy(sigma->0) = -383.28219397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3292241E-02 (-0.2606782E-04) number of electron 184.0000016 magnetization augmentation part 6.1678476 magnetization Broyden mixing: rms(total) = 0.14744E-02 rms(broyden)= 0.14670E-02 rms(prec ) = 0.18136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7602 7.5775 3.7287 2.2956 2.2956 1.6460 1.0860 1.0860 1.0525 1.0525 0.6843 0.6843 1.2029 0.9804 0.9804 1.0416 0.7682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.11007459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76668579 PAW double counting = 19008.47618223 -18864.07523358 entropy T*S EENTRO = 0.02604190 eigenvalues EBANDS = -2148.15949414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27676663 eV energy without entropy = -383.30280853 energy(sigma->0) = -383.28544726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1486836E-02 (-0.9108066E-05) number of electron 184.0000016 magnetization augmentation part 6.1678486 magnetization Broyden mixing: rms(total) = 0.12876E-02 rms(broyden)= 0.12871E-02 rms(prec ) = 0.14908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7715 7.7707 4.1236 2.4650 2.4650 1.7078 1.0914 1.0914 1.2256 1.2256 1.0204 1.0204 0.9762 0.9762 0.6831 0.6831 0.8443 0.7459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.12181289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76227188 PAW double counting = 19008.17535663 -18863.77380413 entropy T*S EENTRO = 0.02600613 eigenvalues EBANDS = -2148.14539685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27825347 eV energy without entropy = -383.30425960 energy(sigma->0) = -383.28692218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.7672358E-03 (-0.5017237E-05) number of electron 184.0000016 magnetization augmentation part 6.1678398 magnetization Broyden mixing: rms(total) = 0.45446E-03 rms(broyden)= 0.44995E-03 rms(prec ) = 0.61401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8100 8.0297 4.6511 2.6099 2.6099 1.5928 1.5928 1.0976 1.0976 1.1157 1.1157 1.1653 1.0270 1.0270 0.6831 0.6831 0.8568 0.8568 0.7679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.10402314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76058282 PAW double counting = 19007.99912192 -18863.59744968 entropy T*S EENTRO = 0.02600337 eigenvalues EBANDS = -2148.16238175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27902070 eV energy without entropy = -383.30502407 energy(sigma->0) = -383.28768849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3727205E-03 (-0.1664469E-05) number of electron 184.0000016 magnetization augmentation part 6.1678355 magnetization Broyden mixing: rms(total) = 0.56451E-03 rms(broyden)= 0.56332E-03 rms(prec ) = 0.64941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8338 8.2633 5.0676 2.7865 2.5223 1.8119 1.8119 1.0779 1.0779 1.3083 1.0452 1.0452 0.6831 0.6831 1.0443 1.0443 0.9626 0.9151 0.9151 0.7764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.09191578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76031501 PAW double counting = 19007.73313102 -18863.33152322 entropy T*S EENTRO = 0.02599592 eigenvalues EBANDS = -2148.17452212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27939342 eV energy without entropy = -383.30538934 energy(sigma->0) = -383.28805873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2130196E-03 (-0.8157961E-06) number of electron 184.0000016 magnetization augmentation part 6.1678226 magnetization Broyden mixing: rms(total) = 0.22519E-03 rms(broyden)= 0.22461E-03 rms(prec ) = 0.28941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 8.4803 5.4968 2.9986 2.4143 2.0409 2.0409 1.0996 1.0996 1.2994 1.2994 1.0872 1.0872 0.6832 0.6832 0.9859 0.9859 0.9418 0.9418 0.9243 0.7602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.09485653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76075729 PAW double counting = 19007.52195307 -18863.12053903 entropy T*S EENTRO = 0.02597718 eigenvalues EBANDS = -2148.17202417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27960644 eV energy without entropy = -383.30558362 energy(sigma->0) = -383.28826550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1115683E-03 (-0.6228155E-06) number of electron 184.0000016 magnetization augmentation part 6.1678303 magnetization Broyden mixing: rms(total) = 0.22555E-03 rms(broyden)= 0.22514E-03 rms(prec ) = 0.25547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 8.5503 5.7538 3.3556 2.4511 1.9238 1.9238 1.7729 1.0875 1.0875 1.0514 1.0514 1.1478 1.1478 1.2077 0.6831 0.6831 0.9398 0.9398 0.9651 0.7785 0.8120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.09110754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76078288 PAW double counting = 19007.34067711 -18862.93928064 entropy T*S EENTRO = 0.02596663 eigenvalues EBANDS = -2148.17588221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27971801 eV energy without entropy = -383.30568464 energy(sigma->0) = -383.28837355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5068231E-04 (-0.2228353E-06) number of electron 184.0000016 magnetization augmentation part 6.1678314 magnetization Broyden mixing: rms(total) = 0.12118E-03 rms(broyden)= 0.12111E-03 rms(prec ) = 0.14271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9074 8.7195 6.1808 3.6019 2.4147 2.4147 1.8765 1.8765 1.1106 1.1106 1.2712 1.2712 1.0788 1.0788 0.6832 0.6832 1.1192 0.9839 0.9839 0.7649 0.9018 0.9018 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.08139814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76076316 PAW double counting = 19007.26318610 -18862.86173452 entropy T*S EENTRO = 0.02596227 eigenvalues EBANDS = -2148.18567331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27976869 eV energy without entropy = -383.30573096 energy(sigma->0) = -383.28842278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2698560E-04 (-0.2049436E-06) number of electron 184.0000016 magnetization augmentation part 6.1678304 magnetization Broyden mixing: rms(total) = 0.10863E-03 rms(broyden)= 0.10852E-03 rms(prec ) = 0.12020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8770 8.7622 6.3375 3.7619 2.4296 2.4296 1.8623 1.8623 1.1051 1.1051 1.2640 1.2640 1.0534 1.0534 0.6832 0.6832 1.0736 1.0736 0.9295 0.9295 1.0088 0.9818 0.7588 0.7588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.07488215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76075108 PAW double counting = 19007.34037270 -18862.93893641 entropy T*S EENTRO = 0.02595847 eigenvalues EBANDS = -2148.19218513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27979568 eV energy without entropy = -383.30575414 energy(sigma->0) = -383.28844850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8475537E-05 (-0.5714731E-07) number of electron 184.0000016 magnetization augmentation part 6.1678304 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16641.55742016 -Hartree energ DENC = -22984.07427596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76076818 PAW double counting = 19007.33436928 -18862.93293422 entropy T*S EENTRO = 0.02595638 eigenvalues EBANDS = -2148.19281357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27980415 eV energy without entropy = -383.30576053 energy(sigma->0) = -383.28845628 -------------------------------------------------------------------------------------------------------- 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 -57.0386 2 -57.1737 3 -57.1569 4 -58.0914 5 -57.9377 6 -58.4417 7 -92.7868 8 -92.8650 9 -92.9350 10 -92.7474 11 -92.7162 12 -93.6139 13 -94.0976 14 -93.5323 15 -93.1934 16 -93.2900 17 -79.1351 18 -79.5550 19 -79.8659 20 -79.5617 21 -79.8919 22 -80.2767 23 -81.1754 24 -80.7155 25 -71.8594 26 -72.0791 27 -72.2388 28 -72.3479 29 -72.7960 30 -72.6115 31 -41.1827 32 -41.0725 33 -43.2347 34 -40.9940 35 -40.9543 36 -41.0180 37 -41.0237 38 -41.0565 39 -41.0563 40 -44.2022 41 -43.8880 42 -39.7311 43 -39.6388 44 -39.7850 45 -39.7775 46 -39.6888 47 -39.7307 48 -42.8102 49 -42.8212 50 -42.9459 51 -42.9582 52 -42.2227 53 -42.1599 54 -43.6725 55 -41.7893 56 -41.7229 57 -41.8164 58 -42.2471 59 -42.2285 60 -42.2054 61 -45.4620 62 -45.1488 63 -40.2496 64 -40.2329 65 -40.2376 66 -40.1964 67 -40.2136 68 -40.2275 69 -43.5313 70 -43.4889 71 -43.2798 72 -43.3086 E-fermi : -5.0900 XC(G=0): -1.0244 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.7062 2.00000 2 -25.0366 2.00000 3 -24.5668 2.00000 4 -24.3737 2.00000 5 -24.0577 2.00000 6 -23.8809 2.00000 7 -23.7956 2.00000 8 -23.3526 2.00000 9 -20.9624 2.00000 10 -20.7227 2.00000 11 -20.4200 2.00000 12 -20.2418 2.00000 13 -19.9658 2.00000 14 -19.4399 2.00000 15 -17.7422 2.00000 16 -17.2318 2.00000 17 -16.8685 2.00000 18 -16.7197 2.00000 19 -16.1977 2.00000 20 -15.8667 2.00000 21 -14.4522 2.00000 22 -13.9985 2.00000 23 -13.3670 2.00000 24 -13.2554 2.00000 25 -13.1426 2.00000 26 -12.7508 2.00000 27 -12.6833 2.00000 28 -12.6693 2.00000 29 -12.2124 2.00000 30 -12.0557 2.00000 31 -11.9366 2.00000 32 -11.7731 2.00000 33 -11.7128 2.00000 34 -11.4099 2.00000 35 -11.3218 2.00000 36 -11.2166 2.00000 37 -11.0894 2.00000 38 -10.6692 2.00000 39 -10.5515 2.00000 40 -10.3325 2.00000 41 -10.2926 2.00000 42 -10.2075 2.00000 43 -9.9962 2.00000 44 -9.8855 2.00000 45 -9.8182 2.00000 46 -9.6963 2.00000 47 -9.6678 2.00000 48 -9.5901 2.00000 49 -9.5438 2.00000 50 -9.4816 2.00000 51 -9.3070 2.00000 52 -9.2610 2.00000 53 -9.0788 2.00000 54 -9.0450 2.00000 55 -8.9348 2.00000 56 -8.9213 2.00000 57 -8.8649 2.00000 58 -8.7714 2.00000 59 -8.6524 2.00000 60 -8.5839 2.00000 61 -8.5354 2.00000 62 -8.4557 2.00000 63 -8.4047 2.00000 64 -8.3710 2.00000 65 -8.3526 2.00000 66 -8.1445 2.00000 67 -7.9394 2.00000 68 -7.9066 2.00000 69 -7.7358 2.00000 70 -7.6953 2.00000 71 -7.6258 2.00000 72 -7.5830 2.00000 73 -7.3858 2.00000 74 -7.3334 2.00000 75 -7.2780 2.00000 76 -7.2665 2.00000 77 -7.1989 2.00000 78 -7.0851 2.00000 79 -7.0621 2.00000 80 -6.8585 2.00000 81 -6.6349 2.00000 82 -6.5274 2.00000 83 -6.4754 2.00000 84 -6.4657 2.00000 85 -6.4008 2.00000 86 -6.2262 2.00000 87 -5.9863 2.00000 88 -5.9208 2.00000 89 -5.7272 2.00006 90 -5.6152 2.00130 91 -5.3114 2.06592 92 -5.2339 1.93272 93 -1.1704 -0.00000 94 -0.7137 -0.00000 95 -0.4823 -0.00000 96 -0.4310 -0.00000 97 -0.2891 -0.00000 98 -0.2297 -0.00000 99 -0.0736 -0.00000 100 0.0259 -0.00000 101 0.0558 -0.00000 102 0.0750 -0.00000 103 0.1362 -0.00000 104 0.2562 0.00000 105 0.3032 0.00000 106 0.3366 0.00000 107 0.3921 0.00000 108 0.4628 0.00000 109 0.4981 0.00000 110 0.5346 0.00000 111 0.5685 0.00000 112 0.6268 0.00000 113 0.6400 0.00000 114 0.7001 0.00000 115 0.7139 0.00000 116 0.7315 0.00000 117 0.7632 0.00000 118 0.8182 0.00000 119 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-0.026 -0.014 -3.104 1.344 -0.031 0.135 0.072 -0.003 0.014 0.008 0.044 -0.031 1.591 -0.003 -0.000 0.139 0.004 -0.003 -0.168 0.135 -0.003 1.595 -0.012 0.004 0.130 0.003 -0.087 0.072 -0.000 -0.012 1.613 -0.003 0.003 0.126 0.006 -0.003 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.026 0.014 0.004 0.130 0.003 0.001 0.011 0.000 -0.014 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4423.29350 6075.07509 6143.17652 1462.26238 992.70809 -2215.78615 Hartree 6179.76169 8122.63012 8681.67259 1206.31767 822.26052 -2028.15545 E(xc) -723.43709 -724.15280 -725.52931 0.77067 0.41148 -0.23854 Local -12537.24537-16175.26843-16860.47056 -2642.02943 -1787.16737 4247.12450 n-local -67.13143 -61.72914 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-.256E-12 -.156E-12 -.782E-13 0.107E+03 0.497E+02 -.767E+01 0.219E-02 -.381E-03 -.304E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.12619 11.63946 6.17225 -0.128322 0.009986 0.009424 11.02138 9.39665 8.34942 0.026587 0.009509 0.041204 13.74260 10.09526 5.88922 0.059800 -0.263404 0.010394 18.67454 12.23462 5.27445 0.155756 0.237262 -0.089420 17.63283 10.33994 7.56063 0.040582 -0.026922 0.036269 18.95348 14.33579 7.59004 0.056277 0.014432 -0.042903 10.44838 11.10205 7.83295 -0.214274 -0.037976 -0.107526 12.97457 11.78509 6.10748 -0.247736 -0.040826 0.020170 7.29212 11.15676 8.34308 -0.233404 -0.045280 0.096138 6.03537 9.42967 10.46620 -0.024088 0.019423 -0.040368 6.72368 8.24183 7.72670 -0.014985 0.027088 0.016222 17.38195 11.01051 5.84607 -0.023523 0.167453 -0.031748 18.46231 14.00951 5.81675 0.128099 0.135393 0.004093 17.10753 8.50010 3.75538 -0.044265 0.016210 -0.025848 16.17169 5.79452 4.73604 -0.019525 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0.118259 18.61691 12.24133 4.17348 -0.032653 0.029766 -0.118152 16.17075 12.89661 5.69840 -0.156133 -0.410159 0.023068 18.57560 9.78706 7.63841 0.157509 -0.084940 0.015850 16.82724 9.64396 7.82723 -0.105643 -0.036205 -0.003615 17.64640 11.13748 8.31379 0.002643 0.090341 0.064772 18.78488 15.39023 7.86097 0.041784 -0.012128 0.015441 20.01770 14.10352 7.73784 0.055195 0.027911 0.093982 18.37252 13.71911 8.29524 0.027817 0.015284 -0.086092 16.46193 15.24815 5.59904 0.122251 -0.004539 -0.013745 19.78751 15.72658 5.14694 0.103027 0.120284 -0.007426 15.68258 8.44657 3.32114 -0.043618 0.031862 0.015660 17.97873 8.79950 2.58655 0.044723 0.035373 -0.014357 16.76763 4.77507 5.65192 0.008367 0.025344 -0.017323 15.06351 6.54848 5.38466 -0.002501 0.004195 -0.008065 19.39608 6.52850 6.22534 0.002948 0.004563 -0.006252 19.22942 4.98195 4.33902 -0.028170 0.034070 -0.007962 20.75143 8.14474 4.44896 0.017772 0.009025 0.000181 20.43639 7.38937 2.98297 0.002244 0.007779 0.001120 14.78401 5.38549 2.81904 0.026096 -0.020014 0.033169 15.97732 4.21457 2.92492 -0.009235 0.017723 0.020652 ----------------------------------------------------------------------------------- total drift: 0.000067 -0.018136 -0.019214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2798041526 eV energy without entropy= -383.3057605306 energy(sigma->0) = -383.28845628 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.182 2 0.672 1.504 0.017 2.194 3 0.674 1.511 0.017 2.203 4 0.672 1.498 0.013 2.184 5 0.673 1.513 0.017 2.203 6 0.671 1.505 0.017 2.194 7 0.667 0.957 0.331 1.955 8 0.673 0.960 0.315 1.948 9 0.674 0.970 0.280 1.924 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.665 0.969 0.345 1.979 13 0.673 0.957 0.315 1.946 14 0.671 0.963 0.276 1.911 15 0.678 0.981 0.236 1.894 16 0.679 0.978 0.238 1.895 17 1.245 2.946 0.011 4.202 18 1.233 2.982 0.004 4.220 19 1.244 2.944 0.010 4.198 20 1.247 2.941 0.011 4.199 21 1.245 2.956 0.010 4.210 22 1.230 2.989 0.004 4.222 23 1.235 2.973 0.009 4.218 24 1.246 2.945 0.011 4.201 25 0.975 2.190 0.006 3.172 26 0.962 2.240 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.193 0.006 3.174 29 0.959 2.243 0.014 3.216 30 0.963 2.235 0.014 3.212 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 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 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 0.154 0.006 0.000 0.161 42 0.152 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 0.153 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 0.160 0.002 0.000 0.163 53 0.159 0.002 0.000 0.161 54 0.140 0.006 0.000 0.147 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.85 3.05 91.98 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 290.108 User time (sec): 285.574 System time (sec): 4.534 Elapsed time (sec): 290.252 Maximum memory used (kb): 2858068. Average memory used (kb): N/A Minor page faults: 211537 Major page faults: 0 Voluntary context switches: 3351