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 12:00:44 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 0.324- 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 0.651 0.641 0.489- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.556 0.581 0.506- 57 1.09 55 1.10 56 1.10 12 1.86 6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.268 0.489 0.282- 17 1.65 18 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- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.445 0.472 0.350- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.421 0.483- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.576 0.446- 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 1.88 14 0.638 0.422 0.438- 64 1.48 63 1.50 22 1.64 28 1.74 15 0.572 0.321 0.367- 65 1.49 66 1.50 30 1.73 28 1.74 16 0.567 0.367 0.561- 67 1.48 68 1.50 29 1.72 28 1.77 17 0.280 0.521 0.183- 33 0.98 7 1.65 18 0.306 0.512 0.354- 9 1.64 7 1.65 19 0.191 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.596 0.272- 41 0.97 8 1.67 21 0.601 0.585 0.338- 54 0.98 12 1.66 22 0.630 0.500 0.465- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.67 24 0.692 0.770 0.457- 62 0.97 13 1.66 25 0.392 0.475 0.398- 10 1.74 9 1.75 11 1.76 26 0.345 0.460 0.568- 49 1.01 48 1.02 11 1.72 27 0.460 0.556 0.344- 51 1.01 50 1.02 10 1.73 28 0.592 0.371 0.454- 15 1.74 14 1.74 16 1.77 29 0.602 0.386 0.648- 69 1.01 70 1.01 16 1.72 30 0.606 0.258 0.328- 72 1.02 71 1.02 15 1.73 31 0.203 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 0.261 0.373 0.342- 2 1.10 35 0.298 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 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.583 0.298- 20 0.97 42 0.374 0.559 0.268- 9 1.49 43 0.359 0.598 0.420- 9 1.50 44 0.473 0.428 0.407- 10 1.50 45 0.447 0.447 0.257- 10 1.49 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.557- 26 1.02 49 0.360 0.490 0.612- 26 1.01 50 0.489 0.568 0.313- 27 1.02 51 0.458 0.582 0.401- 27 1.01 52 0.646 0.642 0.561- 4 1.10 53 0.686 0.625 0.477- 4 1.10 54 0.615 0.625 0.311- 21 0.98 55 0.559 0.578 0.578- 5 1.10 56 0.538 0.537 0.483- 5 1.10 57 0.538 0.626 0.488- 5 1.09 58 0.596 0.826 0.458- 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 0.294- 23 0.97 62 0.692 0.804 0.504- 24 0.97 63 0.649 0.417 0.340- 14 1.50 64 0.677 0.401 0.492- 14 1.48 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.364 0.287- 15 1.50 67 0.530 0.415 0.569- 16 1.48 68 0.550 0.297 0.573- 16 1.50 69 0.608 0.434 0.664- 29 1.01 70 0.629 0.357 0.662- 29 1.01 71 0.631 0.269 0.284- 30 1.02 72 0.616 0.220 0.368- 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) 0.214119990 0.527011400 0.323629410 0.265947790 0.396340230 0.276126930 0.135873130 0.455626280 0.225370560 0.650940950 0.640981360 0.488599750 0.556499720 0.581378490 0.505706920 0.596776980 0.775753810 0.487890240 0.267517240 0.489428590 0.282045570 0.167341240 0.535388720 0.243151630 0.358062330 0.539119440 0.358079210 0.444579080 0.472444920 0.349697090 0.373115230 0.421381540 0.483231690 0.610847450 0.576021790 0.446259050 0.645104810 0.726924430 0.442629150 0.637890200 0.422120820 0.437595070 0.572256090 0.321356820 0.367268940 0.566937550 0.366890160 0.561285740 0.280438610 0.520876150 0.183491150 0.306460880 0.511625710 0.354286720 0.191495250 0.562135940 0.148876030 0.131768420 0.595774560 0.271821960 0.601072870 0.584882270 0.337797720 0.630047180 0.500492310 0.465437780 0.640162140 0.714967610 0.332739110 0.691849180 0.770167300 0.456745040 0.391930330 0.474607920 0.397595770 0.344547400 0.459978740 0.568139840 0.460272370 0.555592450 0.343828120 0.591704570 0.370692730 0.454259300 0.602443390 0.385697930 0.648041530 0.606348130 0.258188230 0.328347970 0.202580060 0.498747260 0.382459730 0.222258170 0.577913200 0.347259700 0.255440640 0.542825960 0.153267980 0.260570790 0.373176570 0.341705590 0.297573410 0.377131510 0.249326040 0.239185530 0.379717010 0.231110650 0.109339810 0.462103870 0.175320500 0.120248110 0.438351980 0.287797440 0.158009540 0.415360120 0.201948150 0.172758020 0.584913940 0.106110550 0.103569410 0.582569740 0.297552930 0.374181650 0.559492980 0.267922200 0.358517100 0.597543070 0.420287380 0.473447760 0.428472630 0.406548450 0.446895500 0.446915950 0.256713620 0.341793130 0.371448500 0.444526870 0.413082610 0.388187060 0.521572860 0.312810210 0.476095220 0.557302850 0.360404610 0.490370410 0.611988530 0.489392150 0.567896290 0.312525070 0.457623420 0.582225200 0.400682930 0.646060380 0.642136700 0.561418270 0.685590700 0.624817220 0.477410310 0.614646600 0.624792680 0.311174740 0.559104670 0.578369040 0.578449970 0.537856530 0.537371760 0.482770170 0.537701940 0.626178210 0.487643270 0.595747880 0.826111320 0.458426450 0.598630320 0.781727330 0.560716420 0.564716780 0.751699220 0.472792850 0.647533560 0.752047340 0.293719390 0.692335540 0.803695210 0.503857080 0.648670100 0.417096400 0.340058630 0.676769330 0.400734070 0.491772650 0.530302890 0.289466930 0.399781710 0.563780630 0.364353170 0.286712950 0.529614000 0.415208380 0.568969480 0.550139520 0.296757820 0.572836420 0.608402020 0.433844300 0.663714770 0.629400810 0.356836250 0.661821090 0.631096050 0.269163890 0.283604980 0.615545430 0.219588530 0.368251570 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) 0.21411999 0.52701140 0.32362941 0.26594779 0.39634023 0.27612693 0.13587313 0.45562628 0.22537056 0.65094095 0.64098136 0.48859975 0.55649972 0.58137849 0.50570692 0.59677698 0.77575381 0.48789024 0.26751724 0.48942859 0.28204557 0.16734124 0.53538872 0.24315163 0.35806233 0.53911944 0.35807921 0.44457908 0.47244492 0.34969709 0.37311523 0.42138154 0.48323169 0.61084745 0.57602179 0.44625905 0.64510481 0.72692443 0.44262915 0.63789020 0.42212082 0.43759507 0.57225609 0.32135682 0.36726894 0.56693755 0.36689016 0.56128574 0.28043861 0.52087615 0.18349115 0.30646088 0.51162571 0.35428672 0.19149525 0.56213594 0.14887603 0.13176842 0.59577456 0.27182196 0.60107287 0.58488227 0.33779772 0.63004718 0.50049231 0.46543778 0.64016214 0.71496761 0.33273911 0.69184918 0.77016730 0.45674504 0.39193033 0.47460792 0.39759577 0.34454740 0.45997874 0.56813984 0.46027237 0.55559245 0.34382812 0.59170457 0.37069273 0.45425930 0.60244339 0.38569793 0.64804153 0.60634813 0.25818823 0.32834797 0.20258006 0.49874726 0.38245973 0.22225817 0.57791320 0.34725970 0.25544064 0.54282596 0.15326798 0.26057079 0.37317657 0.34170559 0.29757341 0.37713151 0.24932604 0.23918553 0.37971701 0.23111065 0.10933981 0.46210387 0.17532050 0.12024811 0.43835198 0.28779744 0.15800954 0.41536012 0.20194815 0.17275802 0.58491394 0.10611055 0.10356941 0.58256974 0.29755293 0.37418165 0.55949298 0.26792220 0.35851710 0.59754307 0.42028738 0.47344776 0.42847263 0.40654845 0.44689550 0.44691595 0.25671362 0.34179313 0.37144850 0.44452687 0.41308261 0.38818706 0.52157286 0.31281021 0.47609522 0.55730285 0.36040461 0.49037041 0.61198853 0.48939215 0.56789629 0.31252507 0.45762342 0.58222520 0.40068293 0.64606038 0.64213670 0.56141827 0.68559070 0.62481722 0.47741031 0.61464660 0.62479268 0.31117474 0.55910467 0.57836904 0.57844997 0.53785653 0.53737176 0.48277017 0.53770194 0.62617821 0.48764327 0.59574788 0.82611132 0.45842645 0.59863032 0.78172733 0.56071642 0.56471678 0.75169922 0.47279285 0.64753356 0.75204734 0.29371939 0.69233554 0.80369521 0.50385708 0.64867010 0.41709640 0.34005863 0.67676933 0.40073407 0.49177265 0.53030289 0.28946693 0.39978171 0.56378063 0.36435317 0.28671295 0.52961400 0.41520838 0.56896948 0.55013952 0.29675782 0.57283642 0.60840202 0.43384430 0.66371477 0.62940081 0.35683625 0.66182109 0.63109605 0.26916389 0.28360498 0.61554543 0.21958853 0.36825157 position of ions in cartesian coordinates (Angst): 6.42359970 10.54022800 4.85444115 7.97843370 7.92680460 4.14190395 4.07619390 9.11252560 3.38055840 19.52822850 12.81962720 7.32899625 16.69499160 11.62756980 7.58560380 17.90330940 15.51507620 7.31835360 8.02551720 9.78857180 4.23068355 5.02023720 10.70777440 3.64727445 10.74186990 10.78238880 5.37118815 13.33737240 9.44889840 5.24545635 11.19345690 8.42763080 7.24847535 18.32542350 11.52043580 6.69388575 19.35314430 14.53848860 6.63943725 19.13670600 8.44241640 6.56392605 17.16768270 6.42713640 5.50903410 17.00812650 7.33780320 8.41928610 8.41315830 10.41752300 2.75236725 9.19382640 10.23251420 5.31430080 5.74485750 11.24271880 2.23314045 3.95305260 11.91549120 4.07732940 18.03218610 11.69764540 5.06696580 18.90141540 10.00984620 6.98156670 19.20486420 14.29935220 4.99108665 20.75547540 15.40334600 6.85117560 11.75790990 9.49215840 5.96393655 10.33642200 9.19957480 8.52209760 13.80817110 11.11184900 5.15742180 17.75113710 7.41385460 6.81388950 18.07330170 7.71395860 9.72062295 18.19044390 5.16376460 4.92521955 6.07740180 9.97494520 5.73689595 6.66774510 11.55826400 5.20889550 7.66321920 10.85651920 2.29901970 7.81712370 7.46353140 5.12558385 8.92720230 7.54263020 3.73989060 7.17556590 7.59434020 3.46665975 3.28019430 9.24207740 2.62980750 3.60744330 8.76703960 4.31696160 4.74028620 8.30720240 3.02922225 5.18274060 11.69827880 1.59165825 3.10708230 11.65139480 4.46329395 11.22544950 11.18985960 4.01883300 10.75551300 11.95086140 6.30431070 14.20343280 8.56945260 6.09822675 13.40686500 8.93831900 3.85070430 10.25379390 7.42897000 6.66790305 12.39247830 7.76374120 7.82359290 9.38430630 9.52190440 8.35954275 10.81213830 9.80740820 9.17982795 14.68176450 11.35792580 4.68787605 13.72870260 11.64450400 6.01024395 19.38181140 12.84273400 8.42127405 20.56772100 12.49634440 7.16115465 18.43939800 12.49585360 4.66762110 16.77314010 11.56738080 8.67674955 16.13569590 10.74743520 7.24155255 16.13105820 12.52356420 7.31464905 17.87243640 16.52222640 6.87639675 17.95890960 15.63454660 8.41074630 16.94150340 15.03398440 7.09189275 19.42600680 15.04094680 4.40579085 20.77006620 16.07390420 7.55785620 19.46010300 8.34192800 5.10087945 20.30307990 8.01468140 7.37658975 15.90908670 5.78933860 5.99672565 16.91341890 7.28706340 4.30069425 15.88842000 8.30416760 8.53454220 16.50418560 5.93515640 8.59254630 18.25206060 8.67688600 9.95572155 18.88202430 7.13672500 9.92731635 18.93288150 5.38327780 4.25407470 18.46636290 4.39177060 5.52377355 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2382 Maximum index for augmentation-charges 1422 (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) : 0.1449429E+04 (-0.4422689E+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 = 14590.25790374 -Hartree energ DENC = -20105.42503943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03860547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03657788 eigenvalues EBANDS = -1105.32942150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.42857835 eV energy without entropy = 1449.39200047 energy(sigma->0) = 1449.41638572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218912E+04 (-0.1141760E+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 = 14590.25790374 -Hartree energ DENC = -20105.42503943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03860547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05654018 eigenvalues EBANDS = -2324.26126899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.51669316 eV energy without entropy = 230.46015298 energy(sigma->0) = 230.49784643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5926237E+03 (-0.5894726E+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 = 14590.25790374 -Hartree energ DENC = -20105.42503943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03860547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02971647 eigenvalues EBANDS = -2916.85819304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.10705460 eV energy without entropy = -362.13677107 energy(sigma->0) = -362.11696009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7129336E+02 (-0.7104422E+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 = 14590.25790374 -Hartree energ DENC = -20105.42503943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03860547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03224980 eigenvalues EBANDS = -2988.15408733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.40041556 eV energy without entropy = -433.43266536 energy(sigma->0) = -433.41116549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1647165E+01 (-0.1644439E+01) number of electron 184.0000114 magnetization augmentation part 8.2900619 magnetization Broyden mixing: rms(total) = 0.42710E+01 rms(broyden)= 0.42686E+01 rms(prec ) = 0.44311E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20105.42503943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03860547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03306803 eigenvalues EBANDS = -2989.80207007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04758007 eV energy without entropy = -435.08064810 energy(sigma->0) = -435.05860274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4609269E+02 (-0.1488134E+02) number of electron 184.0000093 magnetization augmentation part 6.3961187 magnetization Broyden mixing: rms(total) = 0.20859E+01 rms(broyden)= 0.20851E+01 rms(prec ) = 0.21243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20534.60648726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.37124775 PAW double counting = 10145.63504522 -10000.15448873 entropy T*S EENTRO = 0.04240144 eigenvalues EBANDS = -2534.74221888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95489112 eV energy without entropy = -388.99729256 energy(sigma->0) = -388.96902493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3488590E+01 (-0.1348487E+01) number of electron 184.0000091 magnetization augmentation part 6.1027448 magnetization Broyden mixing: rms(total) = 0.10427E+01 rms(broyden)= 0.10424E+01 rms(prec ) = 0.10680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20678.26783875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61720206 PAW double counting = 15077.08748985 -14932.33753710 entropy T*S EENTRO = 0.03497771 eigenvalues EBANDS = -2395.10020385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46630075 eV energy without entropy = -385.50127846 energy(sigma->0) = -385.47795998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1458464E+01 (-0.2462811E+00) number of electron 184.0000091 magnetization augmentation part 6.1989453 magnetization Broyden mixing: rms(total) = 0.43443E+00 rms(broyden)= 0.43437E+00 rms(prec ) = 0.45324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2600 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20751.62478845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.58436660 PAW double counting = 17305.85857774 -17161.31985872 entropy T*S EENTRO = 0.03584200 eigenvalues EBANDS = -2324.04158547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.00783697 eV energy without entropy = -384.04367897 energy(sigma->0) = -384.01978430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5601724E+00 (-0.8766969E-01) number of electron 184.0000090 magnetization augmentation part 6.1710667 magnetization Broyden mixing: rms(total) = 0.12751E+00 rms(broyden)= 0.12737E+00 rms(prec ) = 0.14817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.2739 1.1543 0.9618 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20834.07554287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71449917 PAW double counting = 18996.79662858 -18852.56345947 entropy T*S EENTRO = 0.03974938 eigenvalues EBANDS = -2244.85914870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44766458 eV energy without entropy = -383.48741396 energy(sigma->0) = -383.46091437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5781635E-01 (-0.5445635E-01) number of electron 184.0000091 magnetization augmentation part 6.1660281 magnetization Broyden mixing: rms(total) = 0.95582E-01 rms(broyden)= 0.95387E-01 rms(prec ) = 0.11194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 2.2946 1.1923 0.9164 0.9164 0.6766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20853.33955680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20276370 PAW double counting = 19061.93931155 -18917.67363439 entropy T*S EENTRO = 0.05113447 eigenvalues EBANDS = -2226.06947610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38984823 eV energy without entropy = -383.44098269 energy(sigma->0) = -383.40689305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3638604E-01 (-0.5797127E-02) number of electron 184.0000090 magnetization augmentation part 6.1601524 magnetization Broyden mixing: rms(total) = 0.66128E-01 rms(broyden)= 0.66079E-01 rms(prec ) = 0.82227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 2.1471 1.6776 1.0589 1.0589 0.6941 0.6941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20863.56618430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44648274 PAW double counting = 19093.70576490 -18949.41778012 entropy T*S EENTRO = 0.05358495 eigenvalues EBANDS = -2216.07493970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35346219 eV energy without entropy = -383.40704714 energy(sigma->0) = -383.37132384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1819436E-01 (-0.5834088E-02) number of electron 184.0000090 magnetization augmentation part 6.1551162 magnetization Broyden mixing: rms(total) = 0.61101E-01 rms(broyden)= 0.60981E-01 rms(prec ) = 0.74654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 2.1542 2.1542 1.1375 1.1375 0.8729 0.5548 0.5548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20880.05691246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70659064 PAW double counting = 19069.67812599 -18925.33117786 entropy T*S EENTRO = 0.04885625 eigenvalues EBANDS = -2199.88035973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33526783 eV energy without entropy = -383.38412408 energy(sigma->0) = -383.35155325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1589614E-01 (-0.3774820E-02) number of electron 184.0000090 magnetization augmentation part 6.1548726 magnetization Broyden mixing: rms(total) = 0.61723E-01 rms(broyden)= 0.61613E-01 rms(prec ) = 0.73585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 2.4613 2.4613 1.1389 1.1389 0.9420 0.6500 0.6500 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20895.19524749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95692691 PAW double counting = 19068.11080486 -18923.72385548 entropy T*S EENTRO = 0.05153355 eigenvalues EBANDS = -2185.01914338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31937169 eV energy without entropy = -383.37090524 energy(sigma->0) = -383.33654954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5135768E-03 (-0.1445223E-01) number of electron 184.0000090 magnetization augmentation part 6.1578724 magnetization Broyden mixing: rms(total) = 0.74148E-01 rms(broyden)= 0.73874E-01 rms(prec ) = 0.83270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 2.6237 2.6237 1.0925 1.0925 0.8949 0.6961 0.6961 0.4386 0.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20908.32071271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14764760 PAW double counting = 19054.82687475 -18910.41204103 entropy T*S EENTRO = 0.05719205 eigenvalues EBANDS = -2172.11742811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31885811 eV energy without entropy = -383.37605017 energy(sigma->0) = -383.33792213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3928410E-02 (-0.1918547E-02) number of electron 184.0000090 magnetization augmentation part 6.1549325 magnetization Broyden mixing: rms(total) = 0.47461E-01 rms(broyden)= 0.47408E-01 rms(prec ) = 0.54996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 2.8879 2.6097 1.0763 1.0763 0.9759 0.7885 0.6453 0.6453 0.4196 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20915.31279706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24854871 PAW double counting = 19046.26323091 -18901.84049680 entropy T*S EENTRO = 0.05492839 eigenvalues EBANDS = -2165.22795320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31492970 eV energy without entropy = -383.36985809 energy(sigma->0) = -383.33323916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5676462E-03 (-0.8160950E-03) number of electron 184.0000090 magnetization augmentation part 6.1528297 magnetization Broyden mixing: rms(total) = 0.22942E-01 rms(broyden)= 0.22879E-01 rms(prec ) = 0.28633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 3.1731 2.5536 1.1062 1.1062 1.0265 1.0265 0.6909 0.5471 0.5471 0.4671 0.4671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20921.16530373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31699911 PAW double counting = 19036.27723855 -18891.84746356 entropy T*S EENTRO = 0.05154907 eigenvalues EBANDS = -2159.44812612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31549735 eV energy without entropy = -383.36704642 energy(sigma->0) = -383.33268037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8165821E-02 (-0.3059243E-03) number of electron 184.0000090 magnetization augmentation part 6.1526841 magnetization Broyden mixing: rms(total) = 0.25315E-01 rms(broyden)= 0.25300E-01 rms(prec ) = 0.30209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 3.5953 2.4682 1.4732 1.3015 1.0824 0.9947 0.9947 0.6153 0.6153 0.4378 0.4378 0.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20928.17129150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37705272 PAW double counting = 19022.57113279 -18878.13632943 entropy T*S EENTRO = 0.05355851 eigenvalues EBANDS = -2152.51739560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32366317 eV energy without entropy = -383.37722168 energy(sigma->0) = -383.34151601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1014768E-01 (-0.9242831E-03) number of electron 184.0000090 magnetization augmentation part 6.1507789 magnetization Broyden mixing: rms(total) = 0.21643E-01 rms(broyden)= 0.21521E-01 rms(prec ) = 0.24644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 4.5876 2.5471 2.2109 1.1316 1.0146 1.0146 0.9962 0.6599 0.6599 0.7202 0.5306 0.4403 0.4403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20936.23574284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43895191 PAW double counting = 19012.77007914 -18868.33353652 entropy T*S EENTRO = 0.05136243 eigenvalues EBANDS = -2144.52453432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33381085 eV energy without entropy = -383.38517328 energy(sigma->0) = -383.35093166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8602152E-02 (-0.4468656E-03) number of electron 184.0000090 magnetization augmentation part 6.1512855 magnetization Broyden mixing: rms(total) = 0.81718E-02 rms(broyden)= 0.81386E-02 rms(prec ) = 0.94481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 4.9070 2.5339 2.2146 1.3047 1.0023 1.0023 0.9873 0.9873 0.6851 0.6851 0.4382 0.4382 0.5161 0.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20942.50791941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46565528 PAW double counting = 19000.68539180 -18856.24580644 entropy T*S EENTRO = 0.05133020 eigenvalues EBANDS = -2138.29067377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34241300 eV energy without entropy = -383.39374320 energy(sigma->0) = -383.35952307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4764576E-02 (-0.1178336E-03) number of electron 184.0000090 magnetization augmentation part 6.1512403 magnetization Broyden mixing: rms(total) = 0.12893E-01 rms(broyden)= 0.12886E-01 rms(prec ) = 0.14467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 5.0533 2.4197 2.4197 1.1686 1.0870 1.0870 1.0291 1.0291 0.7002 0.7002 0.5844 0.5844 0.4433 0.4433 0.4925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20943.91007732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46801989 PAW double counting = 19002.20590098 -18857.76596117 entropy T*S EENTRO = 0.05078156 eigenvalues EBANDS = -2136.89545086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34717758 eV energy without entropy = -383.39795914 energy(sigma->0) = -383.36410476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4415064E-02 (-0.6490522E-04) number of electron 184.0000090 magnetization augmentation part 6.1511670 magnetization Broyden mixing: rms(total) = 0.52850E-02 rms(broyden)= 0.52611E-02 rms(prec ) = 0.61748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 6.2826 3.0663 2.4834 1.5380 1.5380 1.2487 0.9727 0.9727 0.8596 0.8596 0.6461 0.6461 0.4411 0.4411 0.5326 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20944.93343084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46995993 PAW double counting = 19008.72052839 -18864.28185923 entropy T*S EENTRO = 0.05140879 eigenvalues EBANDS = -2135.87780902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35159264 eV energy without entropy = -383.40300143 energy(sigma->0) = -383.36872890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8557239E-02 (-0.7278287E-04) number of electron 184.0000090 magnetization augmentation part 6.1510429 magnetization Broyden mixing: rms(total) = 0.33863E-02 rms(broyden)= 0.33839E-02 rms(prec ) = 0.38318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 6.5605 3.0682 2.4559 1.6425 1.2993 1.2993 1.0068 1.0068 0.8511 0.8511 0.8282 0.6543 0.6543 0.4414 0.4414 0.5470 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20946.84433233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46062864 PAW double counting = 19016.82712096 -18872.38848010 entropy T*S EENTRO = 0.05142442 eigenvalues EBANDS = -2133.96612081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36014988 eV energy without entropy = -383.41157430 energy(sigma->0) = -383.37729135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1294646E-02 (-0.9199938E-05) number of electron 184.0000090 magnetization augmentation part 6.1512446 magnetization Broyden mixing: rms(total) = 0.27018E-02 rms(broyden)= 0.26954E-02 rms(prec ) = 0.31090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 6.8555 3.1496 2.3578 1.6222 1.2605 1.2605 1.2189 1.2189 0.9136 0.9136 0.6551 0.6551 0.7276 0.7276 0.4414 0.4414 0.5542 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.06709473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45946614 PAW double counting = 19016.22513757 -18871.78577449 entropy T*S EENTRO = 0.05166985 eigenvalues EBANDS = -2133.74445820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36144452 eV energy without entropy = -383.41311438 energy(sigma->0) = -383.37866781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1551185E-02 (-0.6836528E-05) number of electron 184.0000090 magnetization augmentation part 6.1511532 magnetization Broyden mixing: rms(total) = 0.14709E-02 rms(broyden)= 0.14665E-02 rms(prec ) = 0.17895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 7.2933 3.4503 2.1932 2.1932 1.5399 1.5399 1.1365 1.0581 1.0581 0.8206 0.8206 0.8336 0.8336 0.6514 0.6514 0.4413 0.4413 0.5410 0.5410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.23313708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45586365 PAW double counting = 19015.15736011 -18870.71748028 entropy T*S EENTRO = 0.05159409 eigenvalues EBANDS = -2133.57680555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36299571 eV energy without entropy = -383.41458980 energy(sigma->0) = -383.38019374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1793471E-02 (-0.8756366E-05) number of electron 184.0000090 magnetization augmentation part 6.1512386 magnetization Broyden mixing: rms(total) = 0.26321E-02 rms(broyden)= 0.26281E-02 rms(prec ) = 0.29764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 7.7457 4.1121 2.4230 2.4230 1.5184 1.5184 1.1546 0.9942 0.9942 1.0508 1.0508 0.8288 0.8288 0.7922 0.6546 0.6546 0.4413 0.4413 0.5424 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.43482967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45266316 PAW double counting = 19015.34368312 -18870.90353640 entropy T*S EENTRO = 0.05172763 eigenvalues EBANDS = -2133.37410637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36478918 eV energy without entropy = -383.41651681 energy(sigma->0) = -383.38203172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1149732E-02 (-0.6377055E-05) number of electron 184.0000090 magnetization augmentation part 6.1511828 magnetization Broyden mixing: rms(total) = 0.11455E-02 rms(broyden)= 0.11438E-02 rms(prec ) = 0.12961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 8.1057 4.6312 2.5792 2.5792 1.5319 1.3507 1.3507 1.3909 1.0809 1.0809 0.9875 0.8494 0.8494 0.7792 0.7792 0.6550 0.6550 0.4413 0.4413 0.5408 0.5408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.52170393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45016934 PAW double counting = 19015.86571948 -18871.42552626 entropy T*S EENTRO = 0.05162179 eigenvalues EBANDS = -2133.28582867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36593891 eV energy without entropy = -383.41756071 energy(sigma->0) = -383.38314618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4367015E-03 (-0.3482364E-05) number of electron 184.0000090 magnetization augmentation part 6.1511162 magnetization Broyden mixing: rms(total) = 0.10926E-02 rms(broyden)= 0.10856E-02 rms(prec ) = 0.12030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 8.1649 4.6289 2.6304 2.6304 1.3477 1.3477 1.4493 1.2523 1.1820 1.1820 0.9025 0.9025 0.9754 0.8409 0.7750 0.7750 0.6564 0.6564 0.4413 0.4413 0.5419 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.54928820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44956417 PAW double counting = 19015.85726579 -18871.41710000 entropy T*S EENTRO = 0.05152725 eigenvalues EBANDS = -2133.25795396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36637561 eV energy without entropy = -383.41790286 energy(sigma->0) = -383.38355136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1092585E-03 (-0.2970223E-06) number of electron 184.0000090 magnetization augmentation part 6.1511120 magnetization Broyden mixing: rms(total) = 0.70877E-03 rms(broyden)= 0.70865E-03 rms(prec ) = 0.78755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 8.2752 4.9919 2.6239 2.6239 1.8897 1.8897 1.1968 1.1968 1.3001 1.3001 1.0415 1.0415 0.8428 0.8428 0.9047 0.8097 0.8097 0.6549 0.6549 0.4413 0.4413 0.5415 0.5415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.57011832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44978802 PAW double counting = 19015.64835839 -18871.20825750 entropy T*S EENTRO = 0.05153165 eigenvalues EBANDS = -2133.23739644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36648487 eV energy without entropy = -383.41801652 energy(sigma->0) = -383.38366209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1713119E-03 (-0.5855010E-06) number of electron 184.0000090 magnetization augmentation part 6.1510620 magnetization Broyden mixing: rms(total) = 0.49957E-03 rms(broyden)= 0.49939E-03 rms(prec ) = 0.56297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6264 8.3639 5.4952 2.7986 2.7986 1.9516 1.9516 1.3984 1.3984 1.1978 1.1978 1.0114 1.0114 0.9369 0.9369 0.8471 0.8471 0.8070 0.8070 0.6551 0.6551 0.4413 0.4413 0.5415 0.5415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.59297449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44998114 PAW double counting = 19015.70339027 -18871.26351164 entropy T*S EENTRO = 0.05152831 eigenvalues EBANDS = -2133.21467912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36665618 eV energy without entropy = -383.41818450 energy(sigma->0) = -383.38383229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6696364E-04 (-0.3052944E-06) number of electron 184.0000090 magnetization augmentation part 6.1510746 magnetization Broyden mixing: rms(total) = 0.20976E-03 rms(broyden)= 0.20762E-03 rms(prec ) = 0.23209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6291 8.4776 5.7337 2.8865 2.6258 1.9827 1.5107 1.5107 1.2708 1.2708 1.5368 1.4260 1.0902 1.0902 0.8493 0.8493 0.8677 0.8677 0.8028 0.8028 0.6552 0.6552 0.4413 0.4413 0.5416 0.5416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.60191459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44987343 PAW double counting = 19015.53809368 -18871.09821190 entropy T*S EENTRO = 0.05154967 eigenvalues EBANDS = -2133.20572278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36672315 eV energy without entropy = -383.41827282 energy(sigma->0) = -383.38390637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2809976E-04 (-0.1012769E-06) number of electron 184.0000090 magnetization augmentation part 6.1510855 magnetization Broyden mixing: rms(total) = 0.16599E-03 rms(broyden)= 0.16575E-03 rms(prec ) = 0.18645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6654 8.5865 5.9389 3.2572 2.5500 2.1870 2.1870 1.4866 1.4866 1.2983 1.2983 1.4601 1.1314 1.0614 1.0614 0.8516 0.8516 0.8330 0.8330 0.8327 0.8327 0.6552 0.6552 0.4413 0.4413 0.5416 0.5416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.60627978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44981874 PAW double counting = 19015.49378607 -18871.05389445 entropy T*S EENTRO = 0.05155281 eigenvalues EBANDS = -2133.20134397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36675125 eV energy without entropy = -383.41830406 energy(sigma->0) = -383.38393552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3570511E-04 (-0.1002185E-06) number of electron 184.0000090 magnetization augmentation part 6.1510926 magnetization Broyden mixing: rms(total) = 0.76432E-04 rms(broyden)= 0.76269E-04 rms(prec ) = 0.89548E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6895 8.7024 6.2878 3.6792 2.3618 2.3618 2.1432 1.5999 1.5999 1.3281 1.3281 1.4257 1.4257 1.0101 1.0101 0.8510 0.8510 0.9244 0.9244 0.8913 0.8176 0.8176 0.6552 0.6552 0.4413 0.4413 0.5416 0.5416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.61586689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44986851 PAW double counting = 19015.41736871 -18870.97744085 entropy T*S EENTRO = 0.05155929 eigenvalues EBANDS = -2133.19188507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36678695 eV energy without entropy = -383.41834624 energy(sigma->0) = -383.38397338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1345118E-04 (-0.4896644E-07) number of electron 184.0000090 magnetization augmentation part 6.1510954 magnetization Broyden mixing: rms(total) = 0.44333E-04 rms(broyden)= 0.44238E-04 rms(prec ) = 0.52268E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 8.7877 6.5239 4.0341 2.4940 2.4940 2.1647 2.1647 1.3017 1.3017 1.4631 1.4631 1.3822 1.1155 0.9993 0.9993 0.8490 0.8490 0.4413 0.4413 0.6552 0.6552 1.0258 0.8149 0.8149 0.8566 0.8566 0.5416 0.5416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.61998601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44987656 PAW double counting = 19015.42846347 -18870.98853160 entropy T*S EENTRO = 0.05155812 eigenvalues EBANDS = -2133.18779028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36680040 eV energy without entropy = -383.41835852 energy(sigma->0) = -383.38398644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8368032E-05 (-0.2969397E-07) number of electron 184.0000090 magnetization augmentation part 6.1510954 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14590.25790374 -Hartree energ DENC = -20947.62280069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44988163 PAW double counting = 19015.42239079 -18870.98244064 entropy T*S EENTRO = 0.05155697 eigenvalues EBANDS = -2133.18500617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36680877 eV energy without entropy = -383.41836574 energy(sigma->0) = -383.38399443 -------------------------------------------------------------------------------------------------------- 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 -57.5598 2 -57.4269 3 -57.9656 4 -57.6653 5 -57.4666 6 -58.0174 7 -93.0435 8 -93.5004 9 -93.0099 10 -92.7796 11 -92.7685 12 -93.1691 13 -93.5788 14 -93.1498 15 -92.7589 16 -92.8164 17 -79.3897 18 -79.6891 19 -80.4173 20 -80.2243 21 -79.5461 22 -79.8689 23 -80.4958 24 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0.031 -0.005 -3.092 1.340 -0.073 -0.155 0.033 -0.008 -0.017 0.003 0.096 -0.073 1.592 -0.000 -0.007 0.138 -0.003 0.005 0.196 -0.155 -0.000 1.588 0.002 -0.003 0.131 -0.002 -0.031 0.033 -0.007 0.002 1.611 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 0.001 -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 4861.40665 4168.19439 5560.64419 628.80937 -463.67079 1271.87224 Hartree 6843.26451 6286.93438 7817.42770 548.84154 -401.44525 1241.67124 E(xc) -724.06489 -724.37093 -724.22916 0.22110 -0.32141 -0.18362 Local -13692.21885-12443.11530-15350.29920 -1173.62717 846.12294 -2518.84407 n-local -65.55300 -62.39191 -64.79070 -0.93866 1.17408 -1.33383 augment 10.86764 10.20852 10.04120 -0.28434 1.34278 -0.01747 Kinetic 2745.32375 2741.99433 2727.32975 -3.07290 17.30635 7.53322 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2114441 -9.7837740 -11.1134762 -0.0510557 0.5087005 0.6977172 in kB -1.4617988 -1.7417046 -1.9784177 -0.0090889 0.0905587 0.1242074 external PRESSURE = -1.7273070 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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-.384E-12 0.597E-12 -.206E-12 -.327E+02 0.539E+02 0.312E+02 0.946E-03 -.171E-02 -.163E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.42360 10.54023 4.85444 -0.141585 0.025637 -0.013814 7.97843 7.92680 4.14190 -0.040344 -0.017157 -0.018051 4.07619 9.11253 3.38056 -0.022021 -0.021437 -0.008962 19.52823 12.81963 7.32900 -0.130186 -0.150402 -0.017843 16.69499 11.62757 7.58560 0.065787 -0.238580 -0.098869 17.90331 15.51508 7.31835 0.023440 0.003555 -0.014353 8.02552 9.78857 4.23068 0.085925 0.032668 0.078472 5.02024 10.70777 3.64727 -0.015873 0.020376 -0.007299 10.74187 10.78239 5.37119 0.063603 0.056090 -0.130412 13.33737 9.44890 5.24546 0.197542 0.053953 0.246837 11.19346 8.42763 7.24848 0.003502 0.040244 -0.177046 18.32542 11.52044 6.69389 -0.220429 0.208704 -0.140196 19.35314 14.53849 6.63944 -0.074350 -0.077358 0.057798 19.13671 8.44242 6.56393 -0.053538 -0.177894 -0.263342 17.16768 6.42714 5.50903 -0.276727 0.025222 -0.543901 17.00813 7.33780 8.41929 0.210594 -0.272412 0.007709 8.41316 10.41752 2.75237 -0.038128 0.028790 -0.031922 9.19383 10.23251 5.31430 -0.131921 -0.040963 -0.014345 5.74486 11.24272 2.23314 0.083702 -0.094702 0.156978 3.95305 11.91549 4.07733 0.098211 0.023624 -0.062329 18.03219 11.69765 5.06697 0.156556 0.037908 0.076259 18.90142 10.00985 6.98157 0.074065 0.029821 0.069609 19.20486 14.29935 4.99109 0.023492 -0.001411 -0.070971 20.75548 15.40335 6.85118 0.138361 0.334207 0.185655 11.75791 9.49216 5.96394 0.023799 -0.087325 0.006041 10.33642 9.19957 8.52210 -0.164215 -0.023676 -0.029850 13.80817 11.11185 5.15742 0.386012 -0.156547 -0.321030 17.75114 7.41385 6.81389 0.166602 0.329862 0.499366 18.07330 7.71396 9.72062 -0.202781 -0.331090 -0.189549 18.19044 5.16376 4.92522 0.251825 0.109894 -0.237968 6.07740 9.97495 5.73690 -0.003082 0.007426 -0.000682 6.66775 11.55826 5.20890 0.003860 -0.029368 -0.011225 7.66322 10.85652 2.29902 0.012250 -0.013511 -0.004377 7.81712 7.46353 5.12558 -0.005448 -0.000385 0.028414 8.92720 7.54263 3.73989 0.025996 -0.001238 -0.006669 7.17557 7.59434 3.46666 -0.008918 -0.036405 -0.007910 3.28019 9.24208 2.62981 0.014675 -0.017184 0.019566 3.60744 8.76704 4.31696 0.006855 0.004109 -0.034261 4.74029 8.30720 3.02922 -0.014629 0.032364 0.007214 5.18274 11.69828 1.59166 -0.094536 0.081314 -0.114964 3.10708 11.65139 4.46329 -0.114789 -0.029599 0.048438 11.22545 11.18986 4.01883 -0.115575 -0.034108 0.067353 10.75551 11.95086 6.30431 -0.003677 -0.031144 -0.017515 14.20343 8.56945 6.09823 -0.040903 -0.045641 -0.013193 13.40686 8.93832 3.85070 -0.081883 -0.069603 -0.121357 10.25379 7.42897 6.66790 -0.032024 -0.041004 0.011825 12.39248 7.76374 7.82359 0.060394 -0.012138 0.007139 9.38431 9.52190 8.35954 0.030413 -0.010905 0.014956 10.81214 9.80741 9.17983 0.075084 0.077552 0.082637 14.68176 11.35793 4.68788 -0.088812 0.012912 -0.079142 13.72870 11.64450 6.01024 0.012959 0.272653 0.433005 19.38181 12.84273 8.42127 0.060381 0.076334 0.073642 20.56772 12.49634 7.16115 0.041396 -0.012522 -0.075282 18.43940 12.49585 4.66762 -0.044789 -0.044679 0.072829 16.77314 11.56738 8.67675 0.049649 0.011021 0.115899 16.13570 10.74744 7.24155 -0.269642 -0.027221 0.048269 16.13106 12.52356 7.31465 -0.114694 0.179535 -0.021087 17.87244 16.52223 6.87640 0.015528 0.035957 -0.023657 17.95891 15.63455 8.41075 0.029783 -0.015325 0.035550 16.94150 15.03398 7.09189 -0.008991 -0.066792 -0.020127 19.42601 15.04095 4.40579 -0.006483 0.005381 0.003819 20.77007 16.07390 7.55786 0.007571 -0.156161 -0.196350 19.46010 8.34193 5.10088 0.018374 -0.002431 0.102026 20.30308 8.01468 7.37659 0.069294 -0.102235 0.049023 15.90909 5.78934 5.99673 0.031158 0.022478 0.025890 16.91342 7.28706 4.30069 0.040000 -0.124028 0.182574 15.88842 8.30417 8.53454 -0.094116 0.108422 -0.022241 16.50419 5.93516 8.59255 0.055484 0.131208 -0.025351 18.25206 8.67689 9.95572 0.075444 0.396804 0.110618 18.88202 7.13673 9.92732 0.058273 -0.051278 -0.000640 18.93288 5.38328 4.25407 -0.221946 -0.060266 0.197698 18.46636 4.39177 5.52377 0.029199 -0.089901 0.064972 ----------------------------------------------------------------------------------- total drift: -0.012899 -0.009456 0.008738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3668087723 eV energy without entropy= -383.4183657398 energy(sigma->0) = -383.38399443 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.181 2 0.672 1.507 0.017 2.196 3 0.671 1.503 0.017 2.191 4 0.672 1.495 0.013 2.181 5 0.673 1.515 0.017 2.205 6 0.672 1.505 0.017 2.193 7 0.668 0.964 0.335 1.968 8 0.672 0.959 0.318 1.949 9 0.678 0.965 0.271 1.913 10 0.682 0.989 0.239 1.909 11 0.679 0.983 0.236 1.899 12 0.666 0.963 0.336 1.966 13 0.672 0.962 0.321 1.956 14 0.673 0.964 0.275 1.912 15 0.678 0.983 0.241 1.902 16 0.679 0.975 0.233 1.888 17 1.244 2.950 0.010 4.204 18 1.237 2.972 0.005 4.215 19 1.242 2.954 0.010 4.206 20 1.245 2.945 0.011 4.201 21 1.244 2.945 0.010 4.199 22 1.234 2.982 0.005 4.221 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.973 2.199 0.006 3.178 26 0.963 2.240 0.014 3.217 27 0.970 2.230 0.015 3.215 28 0.975 2.195 0.006 3.175 29 0.961 2.247 0.014 3.222 30 0.965 2.230 0.014 3.208 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 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.151 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.159 0.004 0.000 0.164 51 0.164 0.004 0.000 0.168 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 0.165 56 0.162 0.002 0.000 0.164 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.161 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 0.152 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 0.151 67 0.153 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.164 0.004 0.000 0.168 70 0.162 0.004 0.000 0.166 71 0.159 0.004 0.000 0.163 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.82 3.05 91.99 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 696.477 User time (sec): 617.165 System time (sec): 79.312 Elapsed time (sec): 697.191 Maximum memory used (kb): 1303044. Average memory used (kb): N/A Minor page faults: 389892 Major page faults: 0 Voluntary context switches: 13121