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 13:46:15 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 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 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.266 0.396 0.276- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.641 0.489- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.555 0.581 0.503- 55 1.09 56 1.09 57 1.10 12 1.86 6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.282- 18 1.65 17 1.65 2 1.86 1 1.88 8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.358- 43 1.49 42 1.50 18 1.65 25 1.75 10 0.445 0.473 0.351- 45 1.48 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.483- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.610 0.576 0.445- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.645 0.727 0.443- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.638 0.422 0.438- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.49 66 1.51 30 1.72 28 1.73 16 0.567 0.367 0.561- 67 1.48 68 1.50 29 1.74 28 1.77 17 0.280 0.522 0.183- 33 0.98 7 1.65 18 0.306 0.511 0.354- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.68 20 0.132 0.596 0.271- 41 0.97 8 1.67 21 0.602 0.584 0.336- 54 0.98 12 1.66 22 0.630 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.67 24 0.692 0.769 0.458- 62 0.98 13 1.66 25 0.392 0.475 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.568- 49 1.01 48 1.02 11 1.72 27 0.462 0.555 0.348- 51 1.01 50 1.02 10 1.73 28 0.592 0.370 0.454- 15 1.73 14 1.74 16 1.77 29 0.603 0.386 0.649- 69 0.99 70 1.00 16 1.74 30 0.607 0.258 0.329- 72 1.02 71 1.03 15 1.72 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.11 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.377 0.249- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.103 0.583 0.297- 20 0.97 42 0.374 0.560 0.267- 9 1.50 43 0.358 0.598 0.420- 9 1.49 44 0.473 0.427 0.408- 10 1.50 45 0.447 0.449 0.258- 10 1.48 46 0.342 0.372 0.444- 11 1.49 47 0.413 0.388 0.521- 11 1.48 48 0.313 0.476 0.557- 26 1.02 49 0.360 0.490 0.612- 26 1.01 50 0.490 0.569 0.313- 27 1.02 51 0.462 0.581 0.406- 27 1.01 52 0.646 0.642 0.562- 4 1.10 53 0.684 0.624 0.477- 4 1.10 54 0.615 0.625 0.311- 21 0.98 55 0.557 0.577 0.575- 5 1.09 56 0.536 0.539 0.478- 5 1.09 57 0.537 0.627 0.486- 5 1.10 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.561- 6 1.10 60 0.565 0.752 0.473- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.803 0.504- 24 0.98 63 0.649 0.417 0.340- 14 1.51 64 0.677 0.401 0.492- 14 1.48 65 0.531 0.289 0.400- 15 1.49 66 0.564 0.364 0.287- 15 1.51 67 0.530 0.415 0.569- 16 1.48 68 0.550 0.297 0.573- 16 1.50 69 0.609 0.433 0.664- 29 0.99 70 0.629 0.357 0.662- 29 1.00 71 0.632 0.269 0.284- 30 1.03 72 0.616 0.220 0.369- 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) 0.213862960 0.527046830 0.323470160 0.265714240 0.396480020 0.275584280 0.135592450 0.455723650 0.225029820 0.650059840 0.640727200 0.488970430 0.555205180 0.581241740 0.502642000 0.596932760 0.775686970 0.488369150 0.267287640 0.489561480 0.281723280 0.167085040 0.535482960 0.242819620 0.358028220 0.539112520 0.357816420 0.445106920 0.472689820 0.351425030 0.372959030 0.421578260 0.483112140 0.610212720 0.575643340 0.445366390 0.645024360 0.726677440 0.443103540 0.637963910 0.422034950 0.437963100 0.572683800 0.321216650 0.367942020 0.566985670 0.366948770 0.561447000 0.280235040 0.521500300 0.183437830 0.306350280 0.511341070 0.353758030 0.191320920 0.562054720 0.148491510 0.131529570 0.596002430 0.271042320 0.602090580 0.584345270 0.336352150 0.629565640 0.500279250 0.465631780 0.640331790 0.714781150 0.333224270 0.691918700 0.769357690 0.457550120 0.392071800 0.474972210 0.397780140 0.344353900 0.460131200 0.567728710 0.462493250 0.555310520 0.348188710 0.591898790 0.370412300 0.454445780 0.602969660 0.385846700 0.648934100 0.606597380 0.258311560 0.329065690 0.202285050 0.498690570 0.382203600 0.221931140 0.577982380 0.347132280 0.255097810 0.542961120 0.153020550 0.260414470 0.373426320 0.341238450 0.297372360 0.377357920 0.248851970 0.238967440 0.379758030 0.230674910 0.109055530 0.462114030 0.174932120 0.119996040 0.438320960 0.287451080 0.157853500 0.415591550 0.201550370 0.172681320 0.584844020 0.105693410 0.103342940 0.583038240 0.296882620 0.374166940 0.559549650 0.267465700 0.358269940 0.597637180 0.419665640 0.473231290 0.426920570 0.407682450 0.447404890 0.449444780 0.257811330 0.341669730 0.371811820 0.443741870 0.412873960 0.388255230 0.521169370 0.312578260 0.476163180 0.556866380 0.360313900 0.490317840 0.611601930 0.490298620 0.568899750 0.313157160 0.461522390 0.581177810 0.405726350 0.645560870 0.641794870 0.561900650 0.684433840 0.623613880 0.477342200 0.615360000 0.625088870 0.311110160 0.557317240 0.576572620 0.575131970 0.535717060 0.538826160 0.478206280 0.537292140 0.627311320 0.486071410 0.595977480 0.825988150 0.458856600 0.598809960 0.781555510 0.561201460 0.564925390 0.751570410 0.473195870 0.647758050 0.752018010 0.294522360 0.692460680 0.803334810 0.504284200 0.648918310 0.417048490 0.340262250 0.676867130 0.400789950 0.492042580 0.530569290 0.289380880 0.400018900 0.564019660 0.364217600 0.287100960 0.529917080 0.415377960 0.569045660 0.550339740 0.296789320 0.573315830 0.608686140 0.433352160 0.663903800 0.629413020 0.356994080 0.662063640 0.631573650 0.269232720 0.284048980 0.616001530 0.219683230 0.369247360 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) 0.21386296 0.52704683 0.32347016 0.26571424 0.39648002 0.27558428 0.13559245 0.45572365 0.22502982 0.65005984 0.64072720 0.48897043 0.55520518 0.58124174 0.50264200 0.59693276 0.77568697 0.48836915 0.26728764 0.48956148 0.28172328 0.16708504 0.53548296 0.24281962 0.35802822 0.53911252 0.35781642 0.44510692 0.47268982 0.35142503 0.37295903 0.42157826 0.48311214 0.61021272 0.57564334 0.44536639 0.64502436 0.72667744 0.44310354 0.63796391 0.42203495 0.43796310 0.57268380 0.32121665 0.36794202 0.56698567 0.36694877 0.56144700 0.28023504 0.52150030 0.18343783 0.30635028 0.51134107 0.35375803 0.19132092 0.56205472 0.14849151 0.13152957 0.59600243 0.27104232 0.60209058 0.58434527 0.33635215 0.62956564 0.50027925 0.46563178 0.64033179 0.71478115 0.33322427 0.69191870 0.76935769 0.45755012 0.39207180 0.47497221 0.39778014 0.34435390 0.46013120 0.56772871 0.46249325 0.55531052 0.34818871 0.59189879 0.37041230 0.45444578 0.60296966 0.38584670 0.64893410 0.60659738 0.25831156 0.32906569 0.20228505 0.49869057 0.38220360 0.22193114 0.57798238 0.34713228 0.25509781 0.54296112 0.15302055 0.26041447 0.37342632 0.34123845 0.29737236 0.37735792 0.24885197 0.23896744 0.37975803 0.23067491 0.10905553 0.46211403 0.17493212 0.11999604 0.43832096 0.28745108 0.15785350 0.41559155 0.20155037 0.17268132 0.58484402 0.10569341 0.10334294 0.58303824 0.29688262 0.37416694 0.55954965 0.26746570 0.35826994 0.59763718 0.41966564 0.47323129 0.42692057 0.40768245 0.44740489 0.44944478 0.25781133 0.34166973 0.37181182 0.44374187 0.41287396 0.38825523 0.52116937 0.31257826 0.47616318 0.55686638 0.36031390 0.49031784 0.61160193 0.49029862 0.56889975 0.31315716 0.46152239 0.58117781 0.40572635 0.64556087 0.64179487 0.56190065 0.68443384 0.62361388 0.47734220 0.61536000 0.62508887 0.31111016 0.55731724 0.57657262 0.57513197 0.53571706 0.53882616 0.47820628 0.53729214 0.62731132 0.48607141 0.59597748 0.82598815 0.45885660 0.59880996 0.78155551 0.56120146 0.56492539 0.75157041 0.47319587 0.64775805 0.75201801 0.29452236 0.69246068 0.80333481 0.50428420 0.64891831 0.41704849 0.34026225 0.67686713 0.40078995 0.49204258 0.53056929 0.28938088 0.40001890 0.56401966 0.36421760 0.28710096 0.52991708 0.41537796 0.56904566 0.55033974 0.29678932 0.57331583 0.60868614 0.43335216 0.66390380 0.62941302 0.35699408 0.66206364 0.63157365 0.26923272 0.28404898 0.61600153 0.21968323 0.36924736 position of ions in cartesian coordinates (Angst): 6.41588880 10.54093660 4.85205240 7.97142720 7.92960040 4.13376420 4.06777350 9.11447300 3.37544730 19.50179520 12.81454400 7.33455645 16.65615540 11.62483480 7.53963000 17.90798280 15.51373940 7.32553725 8.01862920 9.79122960 4.22584920 5.01255120 10.70965920 3.64229430 10.74084660 10.78225040 5.36724630 13.35320760 9.45379640 5.27137545 11.18877090 8.43156520 7.24668210 18.30638160 11.51286680 6.68049585 19.35073080 14.53354880 6.64655310 19.13891730 8.44069900 6.56944650 17.18051400 6.42433300 5.51913030 17.00957010 7.33897540 8.42170500 8.40705120 10.43000600 2.75156745 9.19050840 10.22682140 5.30637045 5.73962760 11.24109440 2.22737265 3.94588710 11.92004860 4.06563480 18.06271740 11.68690540 5.04528225 18.88696920 10.00558500 6.98447670 19.20995370 14.29562300 4.99836405 20.75756100 15.38715380 6.86325180 11.76215400 9.49944420 5.96670210 10.33061700 9.20262400 8.51593065 13.87479750 11.10621040 5.22283065 17.75696370 7.40824600 6.81668670 18.08908980 7.71693400 9.73401150 18.19792140 5.16623120 4.93598535 6.06855150 9.97381140 5.73305400 6.65793420 11.55964760 5.20698420 7.65293430 10.85922240 2.29530825 7.81243410 7.46852640 5.11857675 8.92117080 7.54715840 3.73277955 7.16902320 7.59516060 3.46012365 3.27166590 9.24228060 2.62398180 3.59988120 8.76641920 4.31176620 4.73560500 8.31183100 3.02325555 5.18043960 11.69688040 1.58540115 3.10028820 11.66076480 4.45323930 11.22500820 11.19099300 4.01198550 10.74809820 11.95274360 6.29498460 14.19693870 8.53841140 6.11523675 13.42214670 8.98889560 3.86716995 10.25009190 7.43623640 6.65612805 12.38621880 7.76510460 7.81754055 9.37734780 9.52326360 8.35299570 10.80941700 9.80635680 9.17402895 14.70895860 11.37799500 4.69735740 13.84567170 11.62355620 6.08589525 19.36682610 12.83589740 8.42850975 20.53301520 12.47227760 7.16013300 18.46080000 12.50177740 4.66665240 16.71951720 11.53145240 8.62697955 16.07151180 10.77652320 7.17309420 16.11876420 12.54622640 7.29107115 17.87932440 16.51976300 6.88284900 17.96429880 15.63111020 8.41802190 16.94776170 15.03140820 7.09793805 19.43274150 15.04036020 4.41783540 20.77382040 16.06669620 7.56426300 19.46754930 8.34096980 5.10393375 20.30601390 8.01579900 7.38063870 15.91707870 5.78761760 6.00028350 16.92058980 7.28435200 4.30651440 15.89751240 8.30755920 8.53568490 16.51019220 5.93578640 8.59973745 18.26058420 8.66704320 9.95855700 18.88239060 7.13988160 9.93095460 18.94720950 5.38465440 4.26073470 18.48004590 4.39366460 5.53871040 -------------------------------------------------------------------------------------------------------- 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 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. 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 2395 Maximum index for augmentation-charges 1424 (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 : 330 total energy-change (2. order) : 0.1450434E+04 (-0.4422579E+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 = 14599.54529891 -Hartree energ DENC = -20114.07455010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07163311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03140907 eigenvalues EBANDS = -1104.98939140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.43435177 eV energy without entropy = 1450.40294270 energy(sigma->0) = 1450.42388208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1219604E+04 (-0.1142579E+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 = 14599.54529891 -Hartree energ DENC = -20114.07455010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07163311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05346119 eigenvalues EBANDS = -2324.61569200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.83010329 eV energy without entropy = 230.77664210 energy(sigma->0) = 230.81228289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5929930E+03 (-0.5897583E+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 = 14599.54529891 -Hartree energ DENC = -20114.07455010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07163311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02397430 eigenvalues EBANDS = -2917.57919742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.16288901 eV energy without entropy = -362.18686332 energy(sigma->0) = -362.17088045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7129867E+02 (-0.7105029E+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 = 14599.54529891 -Hartree energ DENC = -20114.07455010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07163311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03679248 eigenvalues EBANDS = -2988.89068112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46155454 eV energy without entropy = -433.49834702 energy(sigma->0) = -433.47381870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1645996E+01 (-0.1643182E+01) number of electron 184.0000123 magnetization augmentation part 8.2952615 magnetization Broyden mixing: rms(total) = 0.42728E+01 rms(broyden)= 0.42704E+01 rms(prec ) = 0.44329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20114.07455010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07163311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03777913 eigenvalues EBANDS = -2990.53766331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10755008 eV energy without entropy = -435.14532921 energy(sigma->0) = -435.12014312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4615393E+02 (-0.1485189E+02) number of electron 184.0000101 magnetization augmentation part 6.4018010 magnetization Broyden mixing: rms(total) = 0.20878E+01 rms(broyden)= 0.20871E+01 rms(prec ) = 0.21264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 1.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20543.26725594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.41808212 PAW double counting = 10144.75164148 -9999.27475780 entropy T*S EENTRO = 0.04977366 eigenvalues EBANDS = -2535.41811067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95362264 eV energy without entropy = -389.00339630 energy(sigma->0) = -388.97021386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3480162E+01 (-0.1387403E+01) number of electron 184.0000100 magnetization augmentation part 6.1061126 magnetization Broyden mixing: rms(total) = 0.10448E+01 rms(broyden)= 0.10445E+01 rms(prec ) = 0.10704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 1.2846 1.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20687.16562016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.66947485 PAW double counting = 15076.86066184 -14932.11619486 entropy T*S EENTRO = 0.03976686 eigenvalues EBANDS = -2395.54855371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47346069 eV energy without entropy = -385.51322755 energy(sigma->0) = -385.48671631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1437909E+01 (-0.3058345E+00) number of electron 184.0000101 magnetization augmentation part 6.2032350 magnetization Broyden mixing: rms(total) = 0.44798E+00 rms(broyden)= 0.44788E+00 rms(prec ) = 0.46742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.2208 1.0640 1.0640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20760.05286497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.60747653 PAW double counting = 17290.78944373 -17146.25571252 entropy T*S EENTRO = 0.03766767 eigenvalues EBANDS = -2324.94856708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03555215 eV energy without entropy = -384.07321982 energy(sigma->0) = -384.04810804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5437639E+00 (-0.1656223E+00) number of electron 184.0000099 magnetization augmentation part 6.1772955 magnetization Broyden mixing: rms(total) = 0.13655E+00 rms(broyden)= 0.13640E+00 rms(prec ) = 0.15506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.2769 1.1189 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20840.01772828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64248897 PAW double counting = 18955.80580614 -18811.57249499 entropy T*S EENTRO = 0.01821347 eigenvalues EBANDS = -2248.15507804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49178823 eV energy without entropy = -383.51000170 energy(sigma->0) = -383.49785939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9691874E-01 (-0.1882722E-01) number of electron 184.0000099 magnetization augmentation part 6.1662158 magnetization Broyden mixing: rms(total) = 0.12224E+00 rms(broyden)= 0.12214E+00 rms(prec ) = 0.14104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 2.2492 1.1970 0.8628 0.8802 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20860.12032818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22998701 PAW double counting = 19073.30046846 -18929.04850041 entropy T*S EENTRO = 0.05172250 eigenvalues EBANDS = -2228.59522338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39486949 eV energy without entropy = -383.44659199 energy(sigma->0) = -383.41211032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1182164E-01 (-0.6188370E-01) number of electron 184.0000100 magnetization augmentation part 6.1688859 magnetization Broyden mixing: rms(total) = 0.94449E-01 rms(broyden)= 0.94180E-01 rms(prec ) = 0.10964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 2.2619 1.2979 0.9645 0.9645 0.6335 0.6335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20869.26685941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36890672 PAW double counting = 19066.37256866 -18922.08516809 entropy T*S EENTRO = 0.05100300 eigenvalues EBANDS = -2219.61050323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38304785 eV energy without entropy = -383.43405085 energy(sigma->0) = -383.40004885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3260908E-01 (-0.3288437E-02) number of electron 184.0000100 magnetization augmentation part 6.1629603 magnetization Broyden mixing: rms(total) = 0.77477E-01 rms(broyden)= 0.77360E-01 rms(prec ) = 0.91633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 2.2370 1.3791 1.0914 1.0914 0.9068 0.4758 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20880.29077534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62428612 PAW double counting = 19091.35279326 -18947.04398292 entropy T*S EENTRO = 0.05182366 eigenvalues EBANDS = -2208.83158805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35043877 eV energy without entropy = -383.40226242 energy(sigma->0) = -383.36771332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3116981E-02 (-0.2059288E-02) number of electron 184.0000100 magnetization augmentation part 6.1639813 magnetization Broyden mixing: rms(total) = 0.89096E-01 rms(broyden)= 0.88970E-01 rms(prec ) = 0.10231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 2.2177 2.2177 1.0993 1.0993 0.7875 0.6387 0.6387 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20889.46855950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76776555 PAW double counting = 19083.53381861 -18939.19694696 entropy T*S EENTRO = 0.05536859 eigenvalues EBANDS = -2199.82577258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34732179 eV energy without entropy = -383.40269038 energy(sigma->0) = -383.36577798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2396932E-01 (-0.5926019E-02) number of electron 184.0000100 magnetization augmentation part 6.1605520 magnetization Broyden mixing: rms(total) = 0.38712E-01 rms(broyden)= 0.38572E-01 rms(prec ) = 0.49112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.4049 2.4049 1.1385 1.1385 0.9694 0.6683 0.6683 0.4466 0.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20906.92383419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03884457 PAW double counting = 19053.01457930 -18908.63004096 entropy T*S EENTRO = 0.05056761 eigenvalues EBANDS = -2182.66047330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32335246 eV energy without entropy = -383.37392008 energy(sigma->0) = -383.34020833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3603677E-03 (-0.3592658E-02) number of electron 184.0000099 magnetization augmentation part 6.1572553 magnetization Broyden mixing: rms(total) = 0.42370E-01 rms(broyden)= 0.42275E-01 rms(prec ) = 0.49822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.6159 2.6159 1.1121 1.1121 0.9278 0.9278 0.6460 0.6460 0.4286 0.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20917.87760644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21600817 PAW double counting = 19048.38404374 -18903.98283610 entropy T*S EENTRO = 0.04918037 eigenvalues EBANDS = -2171.89878634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32299209 eV energy without entropy = -383.37217246 energy(sigma->0) = -383.33938555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1876653E-03 (-0.5262457E-03) number of electron 184.0000099 magnetization augmentation part 6.1566680 magnetization Broyden mixing: rms(total) = 0.31356E-01 rms(broyden)= 0.31339E-01 rms(prec ) = 0.37271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 2.7221 2.7221 1.1125 1.1125 0.9903 0.8944 0.8944 0.7194 0.7194 0.4166 0.4166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20926.63138478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32754055 PAW double counting = 19037.21258537 -18892.79830919 entropy T*S EENTRO = 0.05037236 eigenvalues EBANDS = -2163.27061324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32280443 eV energy without entropy = -383.37317679 energy(sigma->0) = -383.33959522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5146494E-02 (-0.5678280E-03) number of electron 184.0000099 magnetization augmentation part 6.1567004 magnetization Broyden mixing: rms(total) = 0.21247E-01 rms(broyden)= 0.21209E-01 rms(prec ) = 0.26409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 3.1122 2.5702 1.2392 1.2392 1.1207 1.1207 0.9070 0.9070 0.6832 0.6832 0.4292 0.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20933.94758259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39496529 PAW double counting = 19025.05178408 -18880.63011049 entropy T*S EENTRO = 0.05275044 eigenvalues EBANDS = -2156.03676216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32795092 eV energy without entropy = -383.38070136 energy(sigma->0) = -383.34553440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8424493E-02 (-0.1004684E-02) number of electron 184.0000099 magnetization augmentation part 6.1554856 magnetization Broyden mixing: rms(total) = 0.27641E-01 rms(broyden)= 0.27593E-01 rms(prec ) = 0.31785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 3.4963 2.5319 1.4914 1.4914 1.0793 1.0793 0.6798 0.6798 0.8649 0.8649 0.6410 0.4310 0.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20940.47531134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44298369 PAW double counting = 19016.32435351 -18871.89682245 entropy T*S EENTRO = 0.05099920 eigenvalues EBANDS = -2149.56958253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33637542 eV energy without entropy = -383.38737462 energy(sigma->0) = -383.35337515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6404129E-02 (-0.9262758E-03) number of electron 184.0000099 magnetization augmentation part 6.1557073 magnetization Broyden mixing: rms(total) = 0.21628E-01 rms(broyden)= 0.21522E-01 rms(prec ) = 0.23980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 3.9169 2.4666 1.5548 1.5548 1.1108 1.1108 0.9971 0.8022 0.8022 0.6569 0.6569 0.6229 0.4302 0.4302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20945.51480015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47866553 PAW double counting = 19010.49937492 -18866.06914550 entropy T*S EENTRO = 0.05051718 eigenvalues EBANDS = -2144.57439603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34277955 eV energy without entropy = -383.39329673 energy(sigma->0) = -383.35961861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5492054E-02 (-0.2392278E-03) number of electron 184.0000099 magnetization augmentation part 6.1555386 magnetization Broyden mixing: rms(total) = 0.20043E-01 rms(broyden)= 0.20008E-01 rms(prec ) = 0.22248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 4.3109 2.4633 1.5105 1.5105 1.2979 1.2979 1.0161 1.0161 0.6606 0.6606 0.7573 0.6093 0.6093 0.4309 0.4309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20949.31378532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50398540 PAW double counting = 19008.74621829 -18864.31539435 entropy T*S EENTRO = 0.05231069 eigenvalues EBANDS = -2140.80861082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34827160 eV energy without entropy = -383.40058229 energy(sigma->0) = -383.36570849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4112020E-02 (-0.1292316E-03) number of electron 184.0000099 magnetization augmentation part 6.1554577 magnetization Broyden mixing: rms(total) = 0.75050E-02 rms(broyden)= 0.74560E-02 rms(prec ) = 0.86432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 4.5919 2.2309 2.2309 1.5304 1.5304 1.0899 1.0899 0.9710 0.9710 0.7546 0.6556 0.6556 0.6394 0.6394 0.4297 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20951.35664766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50901799 PAW double counting = 19006.61268321 -18862.18171978 entropy T*S EENTRO = 0.05150382 eigenvalues EBANDS = -2138.77422571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35238362 eV energy without entropy = -383.40388744 energy(sigma->0) = -383.36955156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5420888E-02 (-0.5731272E-04) number of electron 184.0000099 magnetization augmentation part 6.1553991 magnetization Broyden mixing: rms(total) = 0.65850E-02 rms(broyden)= 0.65812E-02 rms(prec ) = 0.78391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 5.9482 2.7255 2.4098 1.3534 1.3534 1.2470 1.2470 1.1617 0.9250 0.9250 0.8124 0.6606 0.6606 0.6041 0.6041 0.4298 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20953.17013629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51587524 PAW double counting = 19011.04690173 -18866.61656813 entropy T*S EENTRO = 0.05189409 eigenvalues EBANDS = -2136.97277564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35780451 eV energy without entropy = -383.40969859 energy(sigma->0) = -383.37510254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5411794E-02 (-0.3675411E-04) number of electron 184.0000099 magnetization augmentation part 6.1552207 magnetization Broyden mixing: rms(total) = 0.23853E-02 rms(broyden)= 0.23579E-02 rms(prec ) = 0.29287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 6.3363 2.7645 2.2089 1.3549 1.3549 1.3641 1.3641 1.0617 1.0617 0.6612 0.6612 1.0278 0.9741 0.8106 0.6051 0.6051 0.4298 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20955.18284716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51411496 PAW double counting = 19011.11290964 -18866.68154679 entropy T*S EENTRO = 0.05125219 eigenvalues EBANDS = -2134.96410364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36321630 eV energy without entropy = -383.41446849 energy(sigma->0) = -383.38030036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2486025E-02 (-0.1924709E-04) number of electron 184.0000099 magnetization augmentation part 6.1552797 magnetization Broyden mixing: rms(total) = 0.20151E-02 rms(broyden)= 0.20132E-02 rms(prec ) = 0.24680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 6.8655 2.9444 2.3827 1.5148 1.5148 1.3572 1.3572 1.0503 1.0503 0.9474 0.9474 0.6604 0.6604 0.8565 0.6091 0.6091 0.6706 0.4298 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20955.58420642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51094524 PAW double counting = 19010.46238911 -18866.03006402 entropy T*S EENTRO = 0.05133419 eigenvalues EBANDS = -2134.56310493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36570233 eV energy without entropy = -383.41703651 energy(sigma->0) = -383.38281372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1709798E-02 (-0.5581794E-05) number of electron 184.0000099 magnetization augmentation part 6.1550625 magnetization Broyden mixing: rms(total) = 0.23998E-02 rms(broyden)= 0.23949E-02 rms(prec ) = 0.27676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 7.3954 3.4337 2.2225 2.2225 1.3034 1.3034 1.3756 1.3756 1.0763 1.0763 0.6605 0.6605 0.9429 0.9429 0.7847 0.7847 0.6073 0.6073 0.4298 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20955.90462394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50972602 PAW double counting = 19011.78597658 -18867.35403728 entropy T*S EENTRO = 0.05109999 eigenvalues EBANDS = -2134.24255800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36741213 eV energy without entropy = -383.41851211 energy(sigma->0) = -383.38444545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2337408E-02 (-0.1638819E-04) number of electron 184.0000099 magnetization augmentation part 6.1551948 magnetization Broyden mixing: rms(total) = 0.19136E-02 rms(broyden)= 0.19060E-02 rms(prec ) = 0.22055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 7.6443 3.8309 2.3216 2.3216 1.4048 1.4048 1.2819 1.2819 1.0888 1.0888 1.0192 1.0192 0.6604 0.6604 0.4298 0.4298 0.6109 0.6109 0.8116 0.8116 0.6883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.10477191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50384119 PAW double counting = 19012.82830155 -18868.39601497 entropy T*S EENTRO = 0.05139438 eigenvalues EBANDS = -2134.03950428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36974953 eV energy without entropy = -383.42114391 energy(sigma->0) = -383.38688099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5491512E-03 (-0.3290094E-05) number of electron 184.0000099 magnetization augmentation part 6.1551626 magnetization Broyden mixing: rms(total) = 0.70793E-03 rms(broyden)= 0.70252E-03 rms(prec ) = 0.84169E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5661 8.0967 4.5078 2.5326 2.5326 1.4937 1.4937 1.2569 1.2569 1.1723 1.1723 1.1264 1.1264 0.6605 0.6605 0.8622 0.8622 0.8559 0.6102 0.6102 0.4298 0.4298 0.7038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.15763005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50267096 PAW double counting = 19013.40440082 -18868.97226843 entropy T*S EENTRO = 0.05129973 eigenvalues EBANDS = -2133.98577622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37029868 eV energy without entropy = -383.42159842 energy(sigma->0) = -383.38739860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6316714E-03 (-0.4462441E-05) number of electron 184.0000099 magnetization augmentation part 6.1551186 magnetization Broyden mixing: rms(total) = 0.14742E-02 rms(broyden)= 0.14699E-02 rms(prec ) = 0.16406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 8.2018 4.8980 2.5570 2.5570 1.3239 1.3239 1.5162 1.5162 1.1546 1.1546 1.2002 1.2002 0.6604 0.6604 0.9449 0.9449 0.7988 0.7988 0.6107 0.6107 0.4298 0.4298 0.6820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.19292263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50131676 PAW double counting = 19012.97251821 -18868.54049654 entropy T*S EENTRO = 0.05122553 eigenvalues EBANDS = -2133.94957620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37093036 eV energy without entropy = -383.42215589 energy(sigma->0) = -383.38800553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1499962E-03 (-0.6499792E-06) number of electron 184.0000099 magnetization augmentation part 6.1551128 magnetization Broyden mixing: rms(total) = 0.63054E-03 rms(broyden)= 0.62985E-03 rms(prec ) = 0.70806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6096 8.3755 5.2565 2.7211 2.7211 1.7057 1.7057 1.4321 1.4321 1.1412 1.1412 1.1046 1.1046 1.1179 0.9995 0.9995 0.6604 0.6604 0.4298 0.4298 0.6103 0.6103 0.7919 0.7919 0.6867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.21757647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50156804 PAW double counting = 19013.03380321 -18868.60190150 entropy T*S EENTRO = 0.05126310 eigenvalues EBANDS = -2133.92524123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37108035 eV energy without entropy = -383.42234345 energy(sigma->0) = -383.38816805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1315479E-03 (-0.9661282E-06) number of electron 184.0000099 magnetization augmentation part 6.1551120 magnetization Broyden mixing: rms(total) = 0.46173E-03 rms(broyden)= 0.45748E-03 rms(prec ) = 0.50101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5985 8.3896 5.5895 2.8413 2.5499 1.7564 1.7564 1.3809 1.3809 1.1256 1.1256 1.0769 1.0769 1.1723 1.1292 1.1292 0.6604 0.6604 0.4298 0.4298 0.6103 0.6103 0.8052 0.8052 0.7745 0.6962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.23775933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50163562 PAW double counting = 19012.82798741 -18868.39608221 entropy T*S EENTRO = 0.05127554 eigenvalues EBANDS = -2133.90527344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37121190 eV energy without entropy = -383.42248744 energy(sigma->0) = -383.38830375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3157032E-04 (-0.1303949E-06) number of electron 184.0000099 magnetization augmentation part 6.1551092 magnetization Broyden mixing: rms(total) = 0.47613E-03 rms(broyden)= 0.47567E-03 rms(prec ) = 0.52546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6271 8.5525 5.7958 3.1862 2.5168 2.2052 1.6560 1.6560 1.3493 1.3493 1.0797 1.0797 1.1481 1.1481 1.0465 1.0465 0.6604 0.6604 0.9096 0.9096 0.4298 0.4298 0.6103 0.6103 0.7898 0.7898 0.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.24457059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50173712 PAW double counting = 19012.90529622 -18868.47342997 entropy T*S EENTRO = 0.05130267 eigenvalues EBANDS = -2133.89858343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37124347 eV energy without entropy = -383.42254614 energy(sigma->0) = -383.38834436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4557688E-04 (-0.1279887E-06) number of electron 184.0000099 magnetization augmentation part 6.1551101 magnetization Broyden mixing: rms(total) = 0.41540E-03 rms(broyden)= 0.41515E-03 rms(prec ) = 0.46460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6499 8.6463 6.1406 3.5316 2.5127 2.1767 2.1767 1.3915 1.3915 1.1306 1.1306 1.2467 1.2467 1.1418 1.1418 0.6604 0.6604 0.4298 0.4298 0.6103 0.6103 1.0025 1.0025 0.8187 0.8187 0.9029 0.9029 0.6928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.25759154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50180053 PAW double counting = 19012.79942684 -18868.36758803 entropy T*S EENTRO = 0.05131497 eigenvalues EBANDS = -2133.88565632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37128905 eV energy without entropy = -383.42260402 energy(sigma->0) = -383.38839404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2101901E-04 (-0.1376082E-06) number of electron 184.0000099 magnetization augmentation part 6.1551007 magnetization Broyden mixing: rms(total) = 0.12833E-03 rms(broyden)= 0.12598E-03 rms(prec ) = 0.13733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6405 8.6867 6.1430 3.5664 2.4308 2.4308 2.3915 1.4194 1.4194 1.3360 1.3360 1.1126 1.1126 1.0933 1.0933 0.6604 0.6604 1.0749 0.4298 0.4298 0.6103 0.6103 0.9412 0.9412 0.8443 0.8443 0.8156 0.8156 0.6849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.26090331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50171348 PAW double counting = 19012.77883351 -18868.34697187 entropy T*S EENTRO = 0.05128444 eigenvalues EBANDS = -2133.88227082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37131007 eV energy without entropy = -383.42259451 energy(sigma->0) = -383.38840488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8935189E-05 (-0.4002081E-07) number of electron 184.0000099 magnetization augmentation part 6.1551007 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14599.54529891 -Hartree energ DENC = -20956.26272708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50165780 PAW double counting = 19012.79943322 -18868.36753018 entropy T*S EENTRO = 0.05127742 eigenvalues EBANDS = -2133.88043469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37131900 eV energy without entropy = -383.42259642 energy(sigma->0) = -383.38841147 -------------------------------------------------------------------------------------------------------- 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 -57.5659 2 -57.4230 3 -57.9681 4 -57.6538 5 -57.4826 6 -58.0193 7 -93.0384 8 -93.5077 9 -93.0250 10 -92.7939 11 -92.7627 12 -93.1849 13 -93.5675 14 -93.1551 15 -92.7219 16 -92.8606 17 -79.3811 18 -79.6867 19 -80.4192 20 -80.2290 21 -79.5402 22 -79.8765 23 -80.5133 24 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-65.09683 -1.08060 1.20143 -1.52043 augment 10.90738 10.19298 10.06611 -0.27942 1.33684 -0.02497 Kinetic 2746.52919 2742.26762 2726.80645 -4.00414 17.99244 7.06847 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5776837 -8.8724864 -11.1418568 -0.5129700 1.1921412 0.7659613 in kB -1.5269967 -1.5794774 -1.9834700 -0.0913188 0.2122246 0.1363562 external PRESSURE = -1.6966480 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.128E-12 0.568E-13 -.320E-12 -.347E+02 0.549E+02 0.310E+02 0.740E-03 0.622E-04 0.515E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.41589 10.54094 4.85205 -0.155510 0.037146 -0.028564 7.97143 7.92960 4.13376 -0.031130 -0.000754 -0.013900 4.06777 9.11447 3.37545 -0.012574 -0.032293 -0.011151 19.50180 12.81454 7.33456 -0.143690 -0.232671 -0.016020 16.65616 11.62483 7.53963 0.111946 -0.091223 -0.122396 17.90798 15.51374 7.32554 0.007478 0.017254 -0.013551 8.01863 9.79123 4.22585 0.081226 0.030467 0.047976 5.01255 10.70966 3.64229 -0.000472 0.018083 -0.011225 10.74085 10.78225 5.36725 0.024309 0.050803 -0.164971 13.35321 9.45380 5.27138 0.242840 0.151227 0.279809 11.18877 8.43157 7.24668 0.002438 0.024381 -0.257566 18.30638 11.51287 6.68050 -0.192677 0.221668 -0.110912 19.35073 14.53355 6.64655 -0.060791 -0.111506 0.100598 19.13892 8.44070 6.56945 -0.045036 -0.175640 -0.352325 17.18051 6.42433 5.51913 -0.492572 0.062532 -0.725887 17.00957 7.33898 8.42171 0.532020 -0.259247 0.251309 8.40705 10.43001 2.75157 -0.046203 0.013842 -0.031680 9.19051 10.22682 5.30637 0.020175 0.004213 0.024910 5.73963 11.24109 2.22737 0.114022 -0.129523 0.211273 3.94589 11.92005 4.06563 0.146123 0.036945 -0.074596 18.06272 11.68691 5.04528 0.154014 0.092261 0.074783 18.88697 10.00558 6.98448 0.043015 0.083930 0.081240 19.20995 14.29562 4.99836 0.001763 0.007506 -0.096598 20.75756 15.38715 6.86325 0.177577 0.423621 0.266478 11.76215 9.49944 5.96670 0.059055 -0.090346 0.016353 10.33062 9.20262 8.51593 -0.217318 -0.032842 -0.012972 13.87480 11.10621 5.22283 0.273444 -0.187261 -0.397824 17.75696 7.40825 6.81669 0.207330 0.434239 0.711519 18.08909 7.71693 9.73401 -1.132636 -0.776753 -0.824851 18.19792 5.16623 4.93599 0.634912 -0.119993 -0.369469 6.06855 9.97381 5.73305 -0.000082 0.012706 -0.003784 6.65793 11.55965 5.20698 0.004766 -0.040167 -0.009916 7.65293 10.85922 2.29531 0.016357 -0.012298 -0.003259 7.81243 7.46853 5.11858 -0.011033 -0.009742 0.034202 8.92117 7.54716 3.73278 0.027005 -0.003653 -0.011886 7.16902 7.59516 3.46012 -0.022840 -0.043991 -0.019585 3.27167 9.24228 2.62398 0.024954 -0.015570 0.029051 3.59988 8.76642 4.31177 0.013216 0.009243 -0.045722 4.73561 8.31183 3.02326 -0.031037 0.037370 0.013238 5.18044 11.69688 1.58540 -0.133495 0.111833 -0.156577 3.10029 11.66076 4.45324 -0.155218 -0.044957 0.068680 11.22501 11.19099 4.01199 -0.099453 -0.050473 0.107913 10.74810 11.95274 6.29498 -0.015548 -0.016208 -0.002393 14.19694 8.53841 6.11524 -0.095256 -0.006210 -0.049726 13.42215 8.98890 3.86717 -0.063537 -0.117842 -0.209017 10.25009 7.43624 6.65613 -0.022574 -0.028378 0.022002 12.38622 7.76510 7.81754 0.076843 -0.027830 0.032427 9.37735 9.52326 8.35300 0.068058 -0.007775 0.033578 10.80942 9.80636 9.17403 0.060496 0.107258 0.109174 14.70896 11.37799 4.69736 -0.137720 -0.090848 -0.045013 13.84567 11.62356 6.08590 -0.006008 0.292914 0.497762 19.36683 12.83590 8.42851 0.027163 0.067434 0.055892 20.53302 12.47228 7.16013 0.100071 -0.001840 -0.074757 18.46080 12.50178 4.66665 -0.063082 -0.100772 0.081429 16.71952 11.53145 8.62698 0.060224 0.024825 0.212833 16.07151 10.77652 7.17309 -0.284928 -0.138318 -0.042167 16.11876 12.54623 7.29107 -0.059327 0.132793 -0.007951 17.87932 16.51976 6.88285 0.000729 0.061946 -0.022188 17.96430 15.63111 8.41802 0.027749 -0.010383 0.033510 16.94776 15.03141 7.09794 -0.036500 -0.059333 -0.018712 19.43274 15.04036 4.41784 -0.005053 0.003801 -0.013666 20.77382 16.06670 7.56426 0.000937 -0.236477 -0.268071 19.46755 8.34097 5.10393 0.002554 0.000844 0.156164 20.30601 8.01580 7.38064 0.077931 -0.090864 0.068152 15.91708 5.78762 6.00028 0.048546 0.025496 0.036090 16.92059 7.28435 4.30651 0.058475 -0.154696 0.230321 15.89751 8.30756 8.53568 -0.143558 0.150384 -0.008679 16.51019 5.93579 8.59974 0.040110 0.138984 -0.019844 18.26058 8.66704 9.95856 0.237599 1.118485 0.300766 18.88239 7.13988 9.93095 0.578237 -0.397124 0.140045 18.94721 5.38465 4.26073 -0.441234 -0.110788 0.386852 18.48005 4.39366 5.53871 -0.027617 0.050151 -0.046958 ----------------------------------------------------------------------------------- total drift: 0.004888 -0.022929 0.014826 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3713190011 eV energy without entropy= -383.4225964193 energy(sigma->0) = -383.38841147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.494 0.013 2.179 2 0.672 1.507 0.017 2.197 3 0.671 1.502 0.017 2.190 4 0.672 1.496 0.013 2.181 5 0.674 1.516 0.018 2.207 6 0.672 1.506 0.017 2.195 7 0.668 0.965 0.336 1.969 8 0.672 0.958 0.317 1.947 9 0.678 0.962 0.268 1.908 10 0.681 0.987 0.238 1.906 11 0.680 0.985 0.237 1.901 12 0.666 0.961 0.335 1.961 13 0.673 0.965 0.323 1.961 14 0.673 0.964 0.275 1.912 15 0.678 0.988 0.246 1.912 16 0.679 0.970 0.228 1.876 17 1.244 2.950 0.010 4.204 18 1.237 2.971 0.005 4.213 19 1.241 2.955 0.010 4.206 20 1.245 2.946 0.011 4.201 21 1.244 2.944 0.010 4.198 22 1.234 2.982 0.005 4.220 23 1.242 2.954 0.010 4.206 24 1.245 2.943 0.010 4.198 25 0.973 2.197 0.006 3.177 26 0.962 2.242 0.014 3.218 27 0.968 2.232 0.014 3.214 28 0.975 2.199 0.006 3.179 29 0.962 2.257 0.015 3.233 30 0.965 2.226 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 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 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.162 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.159 0.004 0.000 0.163 51 0.165 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.166 56 0.162 0.002 0.000 0.165 57 0.163 0.002 0.000 0.165 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.150 67 0.153 0.001 0.000 0.154 68 0.151 0.001 0.000 0.151 69 0.168 0.005 0.000 0.173 70 0.166 0.004 0.000 0.170 71 0.157 0.004 0.000 0.161 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.04 92.00 total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 715.068 User time (sec): 641.478 System time (sec): 73.589 Elapsed time (sec): 717.168 Maximum memory used (kb): 1304872. Average memory used (kb): N/A Minor page faults: 384620 Major page faults: 0 Voluntary context switches: 12625