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 14:09:56 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 0.213 0.527 0.323- 31 1.10 32 1.11 8 1.87 7 1.88 2 0.264 0.397 0.273- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.134 0.456 0.223- 37 1.10 38 1.11 39 1.11 8 1.88 4 0.645 0.640 0.491- 53 1.10 52 1.11 13 1.85 12 1.91 5 0.548 0.580 0.486- 55 1.10 56 1.10 57 1.14 12 1.89 6 0.598 0.775 0.491- 60 1.09 58 1.09 59 1.10 13 1.85 7 0.266 0.490 0.280- 18 1.64 17 1.66 2 1.86 1 1.88 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.87 3 1.88 9 0.358 0.539 0.356- 43 1.48 42 1.52 18 1.67 25 1.75 10 0.448 0.474 0.361- 45 1.47 44 1.55 25 1.75 27 1.79 11 0.372 0.423 0.483- 47 1.47 46 1.50 26 1.70 25 1.77 12 0.607 0.574 0.441- 22 1.66 21 1.69 5 1.89 4 1.91 13 0.645 0.725 0.446- 24 1.65 23 1.67 4 1.85 6 1.85 14 0.638 0.422 0.440- 64 1.48 63 1.53 22 1.64 28 1.74 15 0.575 0.320 0.372- 65 1.50 66 1.54 28 1.68 30 1.68 16 0.567 0.367 0.562- 67 1.45 68 1.50 28 1.78 29 1.85 17 0.279 0.525 0.183- 33 0.98 7 1.66 18 0.306 0.510 0.351- 7 1.64 9 1.67 19 0.190 0.562 0.146- 40 0.96 8 1.68 20 0.130 0.597 0.267- 41 0.96 8 1.67 21 0.608 0.581 0.329- 54 1.01 12 1.69 22 0.627 0.499 0.467- 14 1.64 12 1.66 23 0.641 0.714 0.336- 61 0.97 13 1.67 24 0.692 0.765 0.462- 62 0.99 13 1.65 25 0.393 0.477 0.399- 9 1.75 10 1.75 11 1.77 26 0.343 0.461 0.565- 49 1.01 48 1.02 11 1.70 27 0.475 0.554 0.372- 51 1.04 50 1.12 10 1.79 28 0.593 0.369 0.455- 15 1.68 14 1.74 16 1.78 29 0.606 0.387 0.654- 69 0.90 70 0.92 16 1.85 30 0.608 0.259 0.333- 72 1.05 71 1.08 15 1.68 31 0.201 0.498 0.381- 1 1.10 32 0.220 0.578 0.346- 1 1.11 33 0.253 0.544 0.152- 17 0.98 34 0.260 0.375 0.339- 2 1.10 35 0.296 0.379 0.246- 2 1.10 36 0.238 0.380 0.228- 2 1.10 37 0.108 0.462 0.173- 3 1.10 38 0.119 0.438 0.286- 3 1.11 39 0.157 0.417 0.199- 3 1.11 40 0.172 0.584 0.104- 19 0.96 41 0.102 0.586 0.293- 20 0.96 42 0.374 0.560 0.265- 9 1.52 43 0.357 0.598 0.416- 9 1.48 44 0.472 0.419 0.414- 10 1.55 45 0.450 0.463 0.264- 10 1.47 46 0.341 0.374 0.440- 11 1.50 47 0.412 0.389 0.519- 11 1.47 48 0.311 0.476 0.555- 26 1.02 49 0.360 0.490 0.610- 26 1.01 50 0.495 0.575 0.316- 27 1.12 51 0.482 0.576 0.432- 27 1.04 52 0.643 0.640 0.565- 4 1.11 53 0.678 0.617 0.477- 4 1.10 54 0.619 0.627 0.311- 21 1.01 55 0.548 0.567 0.557- 5 1.10 56 0.524 0.547 0.454- 5 1.10 57 0.535 0.633 0.478- 5 1.14 58 0.597 0.825 0.461- 6 1.09 59 0.600 0.781 0.564- 6 1.10 60 0.566 0.751 0.475- 6 1.09 61 0.649 0.752 0.299- 23 0.97 62 0.693 0.802 0.507- 24 0.99 63 0.650 0.417 0.341- 14 1.53 64 0.677 0.401 0.493- 14 1.48 65 0.532 0.289 0.401- 15 1.50 66 0.565 0.364 0.289- 15 1.54 67 0.532 0.416 0.569- 16 1.45 68 0.551 0.297 0.576- 16 1.50 69 0.610 0.431 0.665- 29 0.90 70 0.629 0.358 0.663- 29 0.92 71 0.634 0.270 0.286- 30 1.08 72 0.618 0.220 0.375- 30 1.05 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) 0.212511060 0.527211940 0.322688170 0.264486830 0.397193430 0.272730420 0.134102010 0.456241490 0.223237900 0.645373580 0.639535070 0.490955270 0.548211470 0.580384120 0.486262900 0.597779610 0.775293620 0.490882560 0.266032650 0.490222190 0.280004760 0.165727600 0.535999660 0.241096950 0.357786020 0.539007650 0.356423770 0.447873360 0.473862950 0.360627980 0.372096280 0.422610260 0.482635090 0.606827200 0.573567070 0.440630760 0.644597630 0.725474820 0.445549020 0.638359860 0.421519600 0.439901650 0.575047780 0.320430720 0.371659240 0.567101610 0.367306440 0.561986110 0.279181070 0.524840400 0.183214200 0.305618570 0.509814600 0.351015460 0.190400320 0.561646130 0.146453160 0.130237380 0.597215140 0.266912480 0.607512410 0.581428540 0.328521030 0.627124990 0.499078390 0.466657170 0.641282260 0.713761770 0.335794710 0.692226860 0.765128010 0.461682270 0.392776710 0.476838710 0.398682490 0.343367300 0.461007120 0.565485800 0.474612730 0.553646330 0.371589370 0.592909160 0.368961480 0.455401700 0.605921010 0.386766000 0.653959060 0.607814430 0.259088200 0.332990000 0.200724400 0.498373610 0.380910180 0.220207080 0.578353630 0.346461840 0.253282410 0.543658070 0.151724890 0.259608180 0.374773480 0.338806730 0.296324830 0.378563520 0.246386110 0.237834690 0.379951710 0.228403300 0.107542200 0.462143270 0.172863210 0.118665910 0.438143960 0.285657860 0.157060410 0.416835700 0.199455090 0.172310130 0.584457540 0.103532990 0.102157320 0.585522270 0.293352250 0.373985380 0.559888670 0.264877180 0.357001720 0.598074910 0.416353300 0.472240650 0.418580390 0.413851370 0.449983080 0.462825710 0.263797040 0.341014620 0.373682060 0.439658510 0.411767550 0.388669020 0.518962180 0.311339190 0.476474160 0.554530310 0.359900780 0.489962500 0.609506900 0.495227720 0.574657460 0.316160570 0.482264640 0.575778630 0.432461740 0.643085290 0.640105720 0.564530650 0.678237570 0.617258360 0.476944010 0.619107970 0.626774550 0.310808580 0.547935730 0.567009630 0.557369490 0.523943580 0.546581570 0.454434110 0.535004040 0.633313050 0.477784090 0.597218820 0.825258330 0.461088630 0.599768060 0.780616040 0.563730220 0.566083200 0.750824010 0.475277480 0.648924550 0.751887380 0.298804930 0.693127410 0.801529110 0.506571820 0.650250160 0.416758460 0.341241700 0.677382330 0.400931250 0.493409960 0.531974780 0.288974580 0.401230590 0.565247560 0.363540950 0.289083100 0.531543000 0.416250300 0.569370700 0.551418970 0.296943870 0.575835210 0.610168510 0.430506730 0.664851740 0.629399960 0.357964890 0.663298790 0.634139520 0.269643750 0.286248250 0.618374230 0.220178320 0.374549130 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) 0.21251106 0.52721194 0.32268817 0.26448683 0.39719343 0.27273042 0.13410201 0.45624149 0.22323790 0.64537358 0.63953507 0.49095527 0.54821147 0.58038412 0.48626290 0.59777961 0.77529362 0.49088256 0.26603265 0.49022219 0.28000476 0.16572760 0.53599966 0.24109695 0.35778602 0.53900765 0.35642377 0.44787336 0.47386295 0.36062798 0.37209628 0.42261026 0.48263509 0.60682720 0.57356707 0.44063076 0.64459763 0.72547482 0.44554902 0.63835986 0.42151960 0.43990165 0.57504778 0.32043072 0.37165924 0.56710161 0.36730644 0.56198611 0.27918107 0.52484040 0.18321420 0.30561857 0.50981460 0.35101546 0.19040032 0.56164613 0.14645316 0.13023738 0.59721514 0.26691248 0.60751241 0.58142854 0.32852103 0.62712499 0.49907839 0.46665717 0.64128226 0.71376177 0.33579471 0.69222686 0.76512801 0.46168227 0.39277671 0.47683871 0.39868249 0.34336730 0.46100712 0.56548580 0.47461273 0.55364633 0.37158937 0.59290916 0.36896148 0.45540170 0.60592101 0.38676600 0.65395906 0.60781443 0.25908820 0.33299000 0.20072440 0.49837361 0.38091018 0.22020708 0.57835363 0.34646184 0.25328241 0.54365807 0.15172489 0.25960818 0.37477348 0.33880673 0.29632483 0.37856352 0.24638611 0.23783469 0.37995171 0.22840330 0.10754220 0.46214327 0.17286321 0.11866591 0.43814396 0.28565786 0.15706041 0.41683570 0.19945509 0.17231013 0.58445754 0.10353299 0.10215732 0.58552227 0.29335225 0.37398538 0.55988867 0.26487718 0.35700172 0.59807491 0.41635330 0.47224065 0.41858039 0.41385137 0.44998308 0.46282571 0.26379704 0.34101462 0.37368206 0.43965851 0.41176755 0.38866902 0.51896218 0.31133919 0.47647416 0.55453031 0.35990078 0.48996250 0.60950690 0.49522772 0.57465746 0.31616057 0.48226464 0.57577863 0.43246174 0.64308529 0.64010572 0.56453065 0.67823757 0.61725836 0.47694401 0.61910797 0.62677455 0.31080858 0.54793573 0.56700963 0.55736949 0.52394358 0.54658157 0.45443411 0.53500404 0.63331305 0.47778409 0.59721882 0.82525833 0.46108863 0.59976806 0.78061604 0.56373022 0.56608320 0.75082401 0.47527748 0.64892455 0.75188738 0.29880493 0.69312741 0.80152911 0.50657182 0.65025016 0.41675846 0.34124170 0.67738233 0.40093125 0.49340996 0.53197478 0.28897458 0.40123059 0.56524756 0.36354095 0.28908310 0.53154300 0.41625030 0.56937070 0.55141897 0.29694387 0.57583521 0.61016851 0.43050673 0.66485174 0.62939996 0.35796489 0.66329879 0.63413952 0.26964375 0.28624825 0.61837423 0.22017832 0.37454913 position of ions in cartesian coordinates (Angst): 6.37533180 10.54423880 4.84032255 7.93460490 7.94386860 4.09095630 4.02306030 9.12482980 3.34856850 19.36120740 12.79070140 7.36432905 16.44634410 11.60768240 7.29394350 17.93338830 15.50587240 7.36323840 7.98097950 9.80444380 4.20007140 4.97182800 10.71999320 3.61645425 10.73358060 10.78015300 5.34635655 13.43620080 9.47725900 5.40941970 11.16288840 8.45220520 7.23952635 18.20481600 11.47134140 6.60946140 19.33792890 14.50949640 6.68323530 19.15079580 8.43039200 6.59852475 17.25143340 6.40861440 5.57488860 17.01304830 7.34612880 8.42979165 8.37543210 10.49680800 2.74821300 9.16855710 10.19629200 5.26523190 5.71200960 11.23292260 2.19679740 3.90712140 11.94430280 4.00368720 18.22537230 11.62857080 4.92781545 18.81374970 9.98156780 6.99985755 19.23846780 14.27523540 5.03692065 20.76680580 15.30256020 6.92523405 11.78330130 9.53677420 5.98023735 10.30101900 9.22014240 8.48228700 14.23838190 11.07292660 5.57384055 17.78727480 7.37922960 6.83102550 18.17763030 7.73532000 9.80938590 18.23443290 5.18176400 4.99485000 6.02173200 9.96747220 5.71365270 6.60621240 11.56707260 5.19692760 7.59847230 10.87316140 2.27587335 7.78824540 7.49546960 5.08210095 8.88974490 7.57127040 3.69579165 7.13504070 7.59903420 3.42604950 3.22626600 9.24286540 2.59294815 3.55997730 8.76287920 4.28486790 4.71181230 8.33671400 2.99182635 5.16930390 11.68915080 1.55299485 3.06471960 11.71044540 4.40028375 11.21956140 11.19777340 3.97315770 10.71005160 11.96149820 6.24529950 14.16721950 8.37160780 6.20777055 13.49949240 9.25651420 3.95695560 10.23043860 7.47364120 6.59487765 12.35302650 7.77338040 7.78443270 9.34017570 9.52948320 8.31795465 10.79702340 9.79925000 9.14260350 14.85683160 11.49314920 4.74240855 14.46793920 11.51557260 6.48692610 19.29255870 12.80211440 8.46795975 20.34712710 12.34516720 7.15416015 18.57323910 12.53549100 4.66212870 16.43807190 11.34019260 8.36054235 15.71830740 10.93163140 6.81651165 16.05012120 12.66626100 7.16676135 17.91656460 16.50516660 6.91632945 17.99304180 15.61232080 8.45595330 16.98249600 15.01648020 7.12916220 19.46773650 15.03774760 4.48207395 20.79382230 16.03058220 7.59857730 19.50750480 8.33516920 5.11862550 20.32146990 8.01862500 7.40114940 15.95924340 5.77949160 6.01845885 16.95742680 7.27081900 4.33624650 15.94629000 8.32500600 8.54056050 16.54256910 5.93887740 8.63752815 18.30505530 8.61013460 9.97277610 18.88199880 7.15929780 9.94948185 19.02418560 5.39287500 4.29372375 18.55122690 4.40356640 5.61823695 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2386 Maximum index for augmentation-charges 1417 (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) : 0.1451285E+04 (-0.4419125E+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 = 14633.38272976 -Hartree energ DENC = -20152.17795931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05131371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00179590 eigenvalues EBANDS = -1099.81945883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.28478161 eV energy without entropy = 1451.28657751 energy(sigma->0) = 1451.28538025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216292E+04 (-0.1143191E+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 = 14633.38272976 -Hartree energ DENC = -20152.17795931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05131371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05292137 eigenvalues EBANDS = -2316.16625973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.99269799 eV energy without entropy = 234.93977661 energy(sigma->0) = 234.97505753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5934647E+03 (-0.5899036E+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 = 14633.38272976 -Hartree energ DENC = -20152.17795931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05131371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01375673 eigenvalues EBANDS = -2909.59177045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.47197738 eV energy without entropy = -358.48573411 energy(sigma->0) = -358.47656295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7284038E+02 (-0.7254945E+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 = 14633.38272976 -Hartree energ DENC = -20152.17795931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05131371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02537654 eigenvalues EBANDS = -2982.44376630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.31235343 eV energy without entropy = -431.33772996 energy(sigma->0) = -431.32081227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1641173E+01 (-0.1638257E+01) number of electron 184.0000212 magnetization augmentation part 8.2904170 magnetization Broyden mixing: rms(total) = 0.42599E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20152.17795931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05131371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02704248 eigenvalues EBANDS = -2984.08660495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.95352613 eV energy without entropy = -432.98056861 energy(sigma->0) = -432.96254029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600989E+02 (-0.1478403E+02) number of electron 184.0000172 magnetization augmentation part 6.3915701 magnetization Broyden mixing: rms(total) = 0.20722E+01 rms(broyden)= 0.20714E+01 rms(prec ) = 0.21101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20579.32895921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.25087498 PAW double counting = 10088.88019707 -9943.36559877 entropy T*S EENTRO = 0.01600936 eigenvalues EBANDS = -2531.02059169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.94363291 eV energy without entropy = -386.95964228 energy(sigma->0) = -386.94896937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3402603E+01 (-0.1297834E+01) number of electron 184.0000168 magnetization augmentation part 6.0958939 magnetization Broyden mixing: rms(total) = 0.10440E+01 rms(broyden)= 0.10438E+01 rms(prec ) = 0.10687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20720.57701013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34912626 PAW double counting = 14932.67107134 -14787.87441816 entropy T*S EENTRO = 0.02403514 eigenvalues EBANDS = -2393.75826953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54102972 eV energy without entropy = -383.56506487 energy(sigma->0) = -383.54904144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1434240E+01 (-0.1858892E+00) number of electron 184.0000170 magnetization augmentation part 6.1944842 magnetization Broyden mixing: rms(total) = 0.41961E+00 rms(broyden)= 0.41958E+00 rms(prec ) = 0.43829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 2.3115 1.0841 1.0841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20792.92447904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25451575 PAW double counting = 17129.47703283 -16984.88698649 entropy T*S EENTRO = 0.03609645 eigenvalues EBANDS = -2323.68740484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10678999 eV energy without entropy = -382.14288644 energy(sigma->0) = -382.11882214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5497426E+00 (-0.8423694E-01) number of electron 184.0000168 magnetization augmentation part 6.1589566 magnetization Broyden mixing: rms(total) = 0.14406E+00 rms(broyden)= 0.14376E+00 rms(prec ) = 0.16494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 2.2976 1.0668 1.0668 0.7038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20878.97048380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57063478 PAW double counting = 18827.89022066 -18683.62022258 entropy T*S EENTRO = 0.03506142 eigenvalues EBANDS = -2241.08669325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.55704741 eV energy without entropy = -381.59210884 energy(sigma->0) = -381.56873455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.4678541E-01 (-0.6004066E-01) number of electron 184.0000169 magnetization augmentation part 6.1533047 magnetization Broyden mixing: rms(total) = 0.76773E-01 rms(broyden)= 0.76640E-01 rms(prec ) = 0.95008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 2.2688 1.3851 1.0269 1.0269 0.5806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20890.68990187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80016220 PAW double counting = 18832.26284466 -18687.95843398 entropy T*S EENTRO = 0.01597799 eigenvalues EBANDS = -2229.56534636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.51026200 eV energy without entropy = -381.52623999 energy(sigma->0) = -381.51558800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3567434E-01 (-0.4764068E-02) number of electron 184.0000169 magnetization augmentation part 6.1526269 magnetization Broyden mixing: rms(total) = 0.51150E-01 rms(broyden)= 0.51136E-01 rms(prec ) = 0.68494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 2.0547 2.0547 1.0870 1.0870 0.8266 0.6780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20908.48645864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12959519 PAW double counting = 18850.48828781 -18706.11931552 entropy T*S EENTRO = 0.01208158 eigenvalues EBANDS = -2212.12321344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47458766 eV energy without entropy = -381.48666924 energy(sigma->0) = -381.47861485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2812603E-01 (-0.1575240E-02) number of electron 184.0000169 magnetization augmentation part 6.1502328 magnetization Broyden mixing: rms(total) = 0.26726E-01 rms(broyden)= 0.26723E-01 rms(prec ) = 0.42991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 2.5885 2.5885 1.0942 1.0942 0.9745 0.9745 0.6265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20929.54797488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48768193 PAW double counting = 18839.06743249 -18694.64686847 entropy T*S EENTRO = 0.01174231 eigenvalues EBANDS = -2191.44291037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.44646163 eV energy without entropy = -381.45820394 energy(sigma->0) = -381.45037573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1314717E-01 (-0.2193746E-02) number of electron 184.0000169 magnetization augmentation part 6.1465821 magnetization Broyden mixing: rms(total) = 0.16432E-01 rms(broyden)= 0.16427E-01 rms(prec ) = 0.26685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 3.0749 2.5652 1.2352 1.2352 1.0121 1.0121 0.9503 0.6348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20953.86192154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86631146 PAW double counting = 18828.37777262 -18683.91309442 entropy T*S EENTRO = 0.01162851 eigenvalues EBANDS = -2167.53844644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.43331446 eV energy without entropy = -381.44494298 energy(sigma->0) = -381.43719063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8975018E-02 (-0.1252309E-02) number of electron 184.0000168 magnetization augmentation part 6.1452081 magnetization Broyden mixing: rms(total) = 0.11770E-01 rms(broyden)= 0.11763E-01 rms(prec ) = 0.17518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 3.6133 2.5501 1.5696 1.0178 1.0178 1.2501 1.1455 0.6307 0.8620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20969.03157093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99939263 PAW double counting = 18795.24850834 -18650.76562727 entropy T*S EENTRO = 0.01161167 eigenvalues EBANDS = -2152.52903928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.44228948 eV energy without entropy = -381.45390115 energy(sigma->0) = -381.44616004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1101333E-01 (-0.3676859E-03) number of electron 184.0000168 magnetization augmentation part 6.1450181 magnetization Broyden mixing: rms(total) = 0.75291E-02 rms(broyden)= 0.75261E-02 rms(prec ) = 0.10819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 4.4907 2.5128 2.2351 1.0839 1.0839 0.6322 1.0434 1.0434 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20979.06116454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06568802 PAW double counting = 18780.23275262 -18635.74328902 entropy T*S EENTRO = 0.01161178 eigenvalues EBANDS = -2142.58333700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.45330280 eV energy without entropy = -381.46491458 energy(sigma->0) = -381.45717340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8200663E-02 (-0.1353851E-03) number of electron 184.0000168 magnetization augmentation part 6.1449741 magnetization Broyden mixing: rms(total) = 0.50203E-02 rms(broyden)= 0.50190E-02 rms(prec ) = 0.71031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 5.3827 2.5008 2.5008 1.2772 1.2772 0.6321 1.0340 1.0340 1.1820 0.9017 0.9017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20984.58353408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10046159 PAW double counting = 18782.33080403 -18637.84002894 entropy T*S EENTRO = 0.01161085 eigenvalues EBANDS = -2137.10525227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.46150347 eV energy without entropy = -381.47311432 energy(sigma->0) = -381.46537375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1012196E-01 (-0.7667451E-04) number of electron 184.0000168 magnetization augmentation part 6.1446691 magnetization Broyden mixing: rms(total) = 0.32355E-02 rms(broyden)= 0.32344E-02 rms(prec ) = 0.45306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7664 6.0716 2.8975 2.4984 1.8501 1.1865 1.1865 1.0348 1.0348 0.6319 0.9017 0.9517 0.9517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20987.78350905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10642611 PAW double counting = 18789.14055976 -18644.64944834 entropy T*S EENTRO = 0.01160957 eigenvalues EBANDS = -2133.92169882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47162543 eV energy without entropy = -381.48323500 energy(sigma->0) = -381.47549528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8303363E-02 (-0.4264774E-04) number of electron 184.0000168 magnetization augmentation part 6.1446478 magnetization Broyden mixing: rms(total) = 0.18484E-02 rms(broyden)= 0.18481E-02 rms(prec ) = 0.26580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8247 6.8395 3.2587 2.3009 2.3009 1.1052 1.1052 0.6320 1.1356 1.1356 1.0004 1.0004 1.0189 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20989.29651785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09777521 PAW double counting = 18795.97393151 -18651.48219319 entropy T*S EENTRO = 0.01160960 eigenvalues EBANDS = -2132.40896942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47992879 eV energy without entropy = -381.49153839 energy(sigma->0) = -381.48379866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4619572E-02 (-0.2584436E-04) number of electron 184.0000168 magnetization augmentation part 6.1446172 magnetization Broyden mixing: rms(total) = 0.14411E-02 rms(broyden)= 0.14406E-02 rms(prec ) = 0.18716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 7.2889 3.6785 2.3709 2.3709 1.3401 1.3401 1.0524 1.0524 0.6320 0.8677 1.0400 1.0400 0.9955 0.9955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.03175870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09107751 PAW double counting = 18796.64953941 -18652.15708006 entropy T*S EENTRO = 0.01160930 eigenvalues EBANDS = -2131.67237118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48454836 eV energy without entropy = -381.49615767 energy(sigma->0) = -381.48841813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2626311E-02 (-0.1343665E-04) number of electron 184.0000168 magnetization augmentation part 6.1444857 magnetization Broyden mixing: rms(total) = 0.86089E-03 rms(broyden)= 0.86053E-03 rms(prec ) = 0.11240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8950 7.6722 4.1685 2.4606 2.4606 1.4115 1.4115 1.0898 1.0898 0.6320 1.0974 1.0974 0.9893 0.9893 0.9277 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.30009514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08696768 PAW double counting = 18797.32024228 -18652.82830837 entropy T*S EENTRO = 0.01160885 eigenvalues EBANDS = -2131.40202532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48717467 eV energy without entropy = -381.49878352 energy(sigma->0) = -381.49104429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1252104E-02 (-0.6043739E-05) number of electron 184.0000168 magnetization augmentation part 6.1444105 magnetization Broyden mixing: rms(total) = 0.88402E-03 rms(broyden)= 0.88370E-03 rms(prec ) = 0.10087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9211 7.9846 4.5936 2.5859 2.5859 1.6890 1.0862 1.0862 0.6320 1.1166 1.1166 1.1901 1.1901 1.0115 1.0115 0.9615 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.46426532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08579991 PAW double counting = 18796.71574249 -18652.22399606 entropy T*S EENTRO = 0.01160909 eigenvalues EBANDS = -2131.23775224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48842678 eV energy without entropy = -381.50003586 energy(sigma->0) = -381.49229647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5372709E-03 (-0.2079860E-05) number of electron 184.0000168 magnetization augmentation part 6.1444668 magnetization Broyden mixing: rms(total) = 0.35080E-03 rms(broyden)= 0.35052E-03 rms(prec ) = 0.46726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9314 8.2762 4.9137 2.6444 2.6444 1.8354 1.1473 1.1473 1.3615 0.6320 1.0953 1.0953 1.0858 1.0858 1.1011 0.8739 0.9475 0.9475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.49904659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08482380 PAW double counting = 18795.94863927 -18651.45679521 entropy T*S EENTRO = 0.01160933 eigenvalues EBANDS = -2131.20263000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48896405 eV energy without entropy = -381.50057338 energy(sigma->0) = -381.49283383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2724408E-03 (-0.1143723E-05) number of electron 184.0000168 magnetization augmentation part 6.1444904 magnetization Broyden mixing: rms(total) = 0.37002E-03 rms(broyden)= 0.36984E-03 rms(prec ) = 0.43474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 8.4484 5.1903 2.7645 2.7645 2.0735 1.0838 1.0838 1.3006 1.2001 1.2001 1.0821 1.0821 0.6320 0.9947 0.9947 1.0359 1.1058 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.53038889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08469939 PAW double counting = 18795.64714601 -18651.15531490 entropy T*S EENTRO = 0.01160937 eigenvalues EBANDS = -2131.17142282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48923649 eV energy without entropy = -381.50084586 energy(sigma->0) = -381.49310628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1665595E-03 (-0.4652695E-06) number of electron 184.0000168 magnetization augmentation part 6.1444967 magnetization Broyden mixing: rms(total) = 0.23042E-03 rms(broyden)= 0.23038E-03 rms(prec ) = 0.27817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9552 8.5636 5.5110 3.0006 2.4718 2.2560 1.6337 1.2041 1.2041 1.2713 1.2713 0.6320 1.0842 1.0842 1.1129 1.1129 0.9572 0.9572 0.8947 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.54016580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08451014 PAW double counting = 18795.38753371 -18650.89571276 entropy T*S EENTRO = 0.01160935 eigenvalues EBANDS = -2131.16161305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48940305 eV energy without entropy = -381.50101240 energy(sigma->0) = -381.49327283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1016536E-03 (-0.5275245E-06) number of electron 184.0000168 magnetization augmentation part 6.1444578 magnetization Broyden mixing: rms(total) = 0.23341E-03 rms(broyden)= 0.23326E-03 rms(prec ) = 0.25803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 8.5225 5.8984 3.2935 2.6224 2.1692 2.1692 1.2143 1.2143 1.2486 1.2486 0.6320 1.0808 1.0808 1.2058 1.2058 0.9702 0.9702 0.9815 0.9815 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.55935591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08485255 PAW double counting = 18795.75504489 -18651.26330858 entropy T*S EENTRO = 0.01160926 eigenvalues EBANDS = -2131.14278227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48950470 eV energy without entropy = -381.50111397 energy(sigma->0) = -381.49337446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5695636E-04 (-0.2340021E-06) number of electron 184.0000168 magnetization augmentation part 6.1444649 magnetization Broyden mixing: rms(total) = 0.62290E-04 rms(broyden)= 0.62247E-04 rms(prec ) = 0.85693E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0091 8.6513 6.3548 3.9391 2.6157 2.6157 1.9942 1.2405 1.2405 1.3865 1.2474 1.2474 1.0911 1.0911 0.6320 1.1705 0.9979 0.9804 0.9804 0.8792 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.56268758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08465653 PAW double counting = 18795.67829937 -18651.18648643 entropy T*S EENTRO = 0.01160936 eigenvalues EBANDS = -2131.13938826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48956166 eV energy without entropy = -381.50117102 energy(sigma->0) = -381.49343145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2519886E-04 (-0.2513790E-06) number of electron 184.0000168 magnetization augmentation part 6.1444880 magnetization Broyden mixing: rms(total) = 0.17917E-03 rms(broyden)= 0.17906E-03 rms(prec ) = 0.18800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9347 8.6391 6.4207 4.0109 2.5947 2.5947 1.9884 1.1994 1.1994 1.3787 1.2183 1.2183 1.0857 1.0857 1.0590 1.0590 0.9923 0.9923 0.6320 0.8894 0.8318 0.7365 0.7365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.57001893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08468888 PAW double counting = 18795.72858419 -18651.23675323 entropy T*S EENTRO = 0.01160939 eigenvalues EBANDS = -2131.13213251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48958686 eV energy without entropy = -381.50119625 energy(sigma->0) = -381.49345666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2152156E-05 (-0.5039331E-07) number of electron 184.0000168 magnetization augmentation part 6.1444880 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14633.38272976 -Hartree energ DENC = -20990.57261937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08477998 PAW double counting = 18795.72448903 -18651.23268424 entropy T*S EENTRO = 0.01160936 eigenvalues EBANDS = -2131.12959912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48958901 eV energy without entropy = -381.50119837 energy(sigma->0) = -381.49345880 -------------------------------------------------------------------------------------------------------- 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 -57.5804 2 -57.3818 3 -57.9729 4 -57.6032 5 -57.4992 6 -57.9972 7 -92.9781 8 -93.5354 9 -93.0393 10 -92.8640 11 -92.7470 12 -93.3217 13 -93.4876 14 -93.2666 15 -92.6210 16 -93.2193 17 -79.3012 18 -79.6162 19 -80.4155 20 -80.2407 21 -79.3841 22 -79.9427 23 -80.5804 24 -80.3193 25 -71.8763 26 -72.3561 27 -72.0065 28 -72.1571 29 -72.2200 30 -72.3943 31 -41.6831 32 -41.5728 33 -43.3053 34 -41.2223 35 -41.1669 36 -41.2931 37 -41.7245 38 -41.7594 39 -41.6862 40 -44.8929 41 -44.7959 42 -39.5702 43 -39.7122 44 -39.6120 45 -39.8285 46 -39.6594 47 -39.9200 48 -43.0157 49 -43.1781 50 -41.9693 51 -42.7218 52 -41.6861 53 -41.6527 54 -43.1468 55 -41.3440 56 -41.4091 57 -41.2759 58 -41.8852 59 -41.8940 60 -41.8584 61 -44.8868 62 -44.5142 63 -39.7698 64 -40.0553 65 -39.5896 66 -39.3023 67 -40.3870 68 -40.0703 69 -44.7010 70 -44.2790 71 -42.5870 72 -42.8392 E-fermi : -4.7032 XC(G=0): -1.0304 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1428 2.00000 2 -25.0356 2.00000 3 -24.4885 2.00000 4 -24.4835 2.00000 5 -24.1282 2.00000 6 -23.9742 2.00000 7 -23.4860 2.00000 8 -23.4177 2.00000 9 -20.9657 2.00000 10 -20.5708 2.00000 11 -20.4762 2.00000 12 -19.8623 2.00000 13 -19.8453 2.00000 14 -19.3405 2.00000 15 -17.3268 2.00000 16 -17.1945 2.00000 17 -16.7507 2.00000 18 -16.6696 2.00000 19 -16.3329 2.00000 20 -16.2597 2.00000 21 -13.7651 2.00000 22 -13.5992 2.00000 23 -13.4230 2.00000 24 -13.1672 2.00000 25 -12.9169 2.00000 26 -12.7173 2.00000 27 -12.5683 2.00000 28 -12.5334 2.00000 29 -12.3538 2.00000 30 -12.2143 2.00000 31 -12.0637 2.00000 32 -11.6126 2.00000 33 -11.5769 2.00000 34 -11.5306 2.00000 35 -11.1649 2.00000 36 -10.9723 2.00000 37 -10.5910 2.00000 38 -10.4155 2.00000 39 -10.2379 2.00000 40 -10.1329 2.00000 41 -10.0394 2.00000 42 -9.9009 2.00000 43 -9.8922 2.00000 44 -9.7878 2.00000 45 -9.7600 2.00000 46 -9.6414 2.00000 47 -9.5181 2.00000 48 -9.4754 2.00000 49 -9.4160 2.00000 50 -9.3239 2.00000 51 -9.2899 2.00000 52 -9.1615 2.00000 53 -9.1321 2.00000 54 -9.0771 2.00000 55 -9.0215 2.00000 56 -8.8741 2.00000 57 -8.8218 2.00000 58 -8.7268 2.00000 59 -8.6284 2.00000 60 -8.6054 2.00000 61 -8.4161 2.00000 62 -8.2917 2.00000 63 -8.2344 2.00000 64 -8.1557 2.00000 65 -8.1044 2.00000 66 -8.0474 2.00000 67 -7.9646 2.00000 68 -7.8924 2.00000 69 -7.8723 2.00000 70 -7.7590 2.00000 71 -7.6203 2.00000 72 -7.4695 2.00000 73 -7.4281 2.00000 74 -7.3197 2.00000 75 -7.2058 2.00000 76 -7.0473 2.00000 77 -7.0257 2.00000 78 -6.9400 2.00000 79 -6.8475 2.00000 80 -6.7632 2.00000 81 -6.6956 2.00000 82 -6.6901 2.00000 83 -6.6693 2.00000 84 -6.4958 2.00000 85 -6.2224 2.00000 86 -6.0326 2.00000 87 -5.9201 2.00000 88 -5.8616 2.00000 89 -5.4829 2.00000 90 -5.4411 2.00000 91 -5.3746 2.00002 92 -4.8716 1.99997 93 -0.8692 -0.00000 94 -0.7400 -0.00000 95 -0.4369 -0.00000 96 -0.3528 -0.00000 97 -0.2097 -0.00000 98 -0.1272 -0.00000 99 -0.0219 -0.00000 100 -0.0026 -0.00000 101 0.1590 -0.00000 102 0.2298 -0.00000 103 0.2685 -0.00000 104 0.3492 -0.00000 105 0.3717 -0.00000 106 0.3946 -0.00000 107 0.4656 -0.00000 108 0.5188 -0.00000 109 0.5530 -0.00000 110 0.6093 -0.00000 111 0.6383 0.00000 112 0.6535 0.00000 113 0.6680 0.00000 114 0.7019 0.00000 115 0.7306 0.00000 116 0.7692 0.00000 117 0.7838 0.00000 118 0.8162 0.00000 119 0.8361 0.00000 120 0.8559 0.00000 121 0.8956 0.00000 122 0.9191 0.00000 123 0.9474 0.00000 124 1.0527 0.00000 125 1.0605 0.00000 126 1.0749 0.00000 127 1.0811 0.00000 128 1.1137 0.00000 129 1.1459 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.005 8.446 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.215 -3.051 0.094 0.196 -0.030 0.014 0.030 -0.006 -3.051 1.318 -0.073 -0.154 0.036 -0.008 -0.017 0.004 0.094 -0.073 1.588 -0.001 -0.006 0.137 -0.003 0.005 0.196 -0.154 -0.001 1.579 -0.005 -0.003 0.130 -0.003 -0.030 0.036 -0.006 -0.005 1.599 0.005 -0.003 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.130 -0.003 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.003 0.124 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 5006.04612 4132.77692 5494.54711 645.99882 -422.25570 1366.88736 Hartree 6970.22300 6255.77166 7764.59037 564.89281 -366.13839 1298.70308 E(xc) -723.46814 -723.88128 -723.57950 0.38968 -0.42246 0.12252 Local -13968.50152-12369.08385-15231.03116 -1207.89286 768.25122 -2662.99648 n-local -65.38708 -63.16716 -65.18307 -2.15532 1.30413 -2.69832 augment 10.95953 9.91090 10.18030 -0.14184 1.33309 -0.09245 Kinetic 2748.12393 2738.69612 2721.38019 -5.69899 23.31312 3.24484 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.2414060 -6.2139380 -16.3330276 -4.6077111 5.3850179 3.1705465 in kB -1.6451524 -1.1062034 -2.9076007 -0.8202634 0.9586393 0.5644197 external PRESSURE = -1.8863188 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.313E+02 -.107E+03 -.996E+02 0.299E+02 0.104E+03 -.149E+01 0.142E+01 0.306E+01 -.536E-04 -.344E-04 0.680E-04 0.576E+02 0.183E+03 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0.398E-05 -.235E-04 -.272E+02 -.677E+02 -.547E+02 0.298E+02 0.852E+02 0.582E+02 -.132E+01 -.103E+02 -.197E+01 -.113E-04 -.225E-04 -.103E-04 -.800E+02 0.659E+02 -.440E+02 0.918E+02 -.755E+02 0.465E+02 -.742E+01 0.627E+01 -.156E+01 -.220E-04 0.226E-04 -.411E-04 -.682E+02 0.143E+02 0.622E+02 0.709E+02 -.135E+02 -.648E+02 -.431E+01 -.113E+01 0.396E+01 0.201E-05 0.320E-04 0.200E-04 -.365E+02 0.824E+02 -.309E+02 0.380E+02 -.866E+02 0.341E+02 -.193E+01 0.493E+01 -.384E+01 -.178E-05 0.489E-04 -.341E-06 ----------------------------------------------------------------------------------------------- 0.466E+02 -.590E+02 -.291E+02 -.163E-12 0.455E-12 0.291E-12 -.466E+02 0.590E+02 0.291E+02 0.122E-02 -.130E-02 -.197E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.37533 10.54424 4.84032 -0.267172 0.103488 -0.120397 7.93460 7.94387 4.09096 0.021741 0.086042 0.011624 4.02306 9.12483 3.34857 0.040646 -0.098242 -0.024394 19.36121 12.79070 7.36433 -0.089813 -0.721591 -0.051037 16.44634 11.60768 7.29394 0.427208 0.631676 0.278036 17.93339 15.50587 7.36324 -0.074442 0.110506 0.010051 7.98098 9.80444 4.20007 0.062515 0.059170 -0.147662 4.97183 10.71999 3.61645 0.037836 0.008058 -0.044533 10.73358 10.78015 5.34636 -0.214148 -0.102787 -0.483513 13.43620 9.47726 5.40942 0.750446 1.081221 0.616869 11.16289 8.45221 7.23953 0.174738 -0.098238 -1.095541 18.20482 11.47134 6.60946 -0.251077 0.345230 -0.449545 19.33793 14.50950 6.68324 -0.014372 -0.410726 0.262172 19.15080 8.43039 6.59852 0.091912 0.029540 -0.829194 17.25143 6.40861 5.57489 -2.035855 0.316848 -1.840219 17.01305 7.34613 8.42979 2.042195 -0.391356 1.276546 8.37543 10.49681 2.74821 -0.210993 -0.021307 -0.060856 9.16856 10.19629 5.26523 0.805612 0.264328 0.308496 5.71201 11.23292 2.19680 0.303062 -0.363270 0.578691 3.90712 11.94430 4.00369 0.445985 0.112711 -0.181023 18.22537 11.62857 4.92782 0.286540 0.847120 0.637310 18.81375 9.98157 6.99986 -0.146822 0.316741 0.090795 19.23847 14.27524 5.03692 -0.094403 0.092448 -0.257067 20.76681 15.30256 6.92523 0.433460 1.047640 0.770242 11.78330 9.53677 5.98024 0.156212 -0.193847 0.190950 10.30102 9.22014 8.48229 -0.624264 0.003899 0.151345 14.23838 11.07293 5.57384 0.246594 0.275116 -2.051212 17.78727 7.37923 6.83103 0.478078 1.116718 2.031040 18.17763 7.73532 9.80939 -7.108125 -4.225432 -4.180722 18.23443 5.18176 4.99485 2.878774 -1.570586 -1.119370 6.02173 9.96747 5.71365 0.017895 0.043688 -0.022728 6.60621 11.56707 5.19693 0.015273 -0.109407 -0.003265 7.59847 10.87316 2.27587 0.131928 -0.038314 0.051935 7.78825 7.49547 5.08210 -0.040185 -0.059703 0.067034 8.88974 7.57127 3.69579 0.038193 -0.016279 -0.039091 7.13504 7.59903 3.42605 -0.104585 -0.098181 -0.086005 3.22627 9.24287 2.59295 0.087719 -0.007939 0.087085 3.55998 8.76288 4.28487 0.052639 0.039017 -0.117729 4.71181 8.33671 2.99183 -0.132387 0.075871 0.053434 5.16930 11.68915 1.55299 -0.377144 0.312180 -0.430394 3.06472 11.71045 4.40028 -0.398261 -0.128082 0.193810 11.21956 11.19777 3.97316 -0.110157 -0.146180 0.368930 10.71005 11.96150 6.24530 -0.073112 0.071913 0.088726 14.16722 8.37161 6.20777 -0.451917 0.518501 -0.411838 13.49949 9.25651 3.95696 0.059262 -0.210029 -0.322335 10.23044 7.47364 6.59488 0.027069 0.042597 0.134780 12.35303 7.77338 7.78443 0.173998 -0.128045 0.200327 9.34018 9.52948 8.31795 0.272852 -0.000769 0.155449 10.79702 9.79925 9.14260 -0.003921 0.291860 0.296211 14.85683 11.49315 4.74241 -1.710007 -1.277543 2.440741 14.46794 11.51557 6.48693 -0.797021 -0.250837 -1.272936 19.29256 12.80211 8.46796 -0.165436 0.017828 -0.104539 20.34713 12.34517 7.15416 0.241626 0.123515 -0.052883 18.57324 12.53549 4.66213 -0.317198 -0.906798 0.217718 16.43807 11.34019 8.36054 0.105307 0.254813 0.188871 15.71831 10.93163 6.81651 1.093814 -0.156907 0.104341 16.05012 12.66626 7.16676 0.428789 -0.891228 0.222739 17.91656 16.50517 6.91633 -0.078504 0.220205 -0.019780 17.99304 15.61232 8.45595 0.019238 0.013541 0.029434 16.98250 15.01648 7.12916 -0.192454 -0.032109 -0.013901 19.46774 15.03775 4.48207 0.000607 -0.033964 -0.093413 20.79382 16.03058 7.59858 -0.045412 -0.797993 -0.721697 19.50750 8.33517 5.11863 -0.096765 0.006344 0.455684 20.32147 8.01862 7.40115 0.115711 -0.044895 0.176364 15.95924 5.77949 6.01846 0.171785 0.042469 0.099978 16.95743 7.27082 4.33625 0.185419 -0.330699 0.524107 15.94629 8.32501 8.54056 -0.473961 0.444025 0.051052 16.54257 5.93888 8.63753 -0.036552 0.192533 0.003558 18.30506 8.61013 9.97278 1.328414 7.220225 1.546210 18.88200 7.15930 9.94948 4.409280 -3.327762 0.967447 19.02419 5.39288 4.29372 -1.573432 -0.339393 1.342118 18.55123 4.40357 5.61824 -0.350480 0.750818 -0.633433 ----------------------------------------------------------------------------------- total drift: -0.030402 -0.028279 -0.026400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.4895890106 eV energy without entropy= -381.5011983705 energy(sigma->0) = -381.49345880 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.489 0.013 2.173 2 0.673 1.510 0.017 2.200 3 0.671 1.498 0.017 2.185 4 0.672 1.489 0.013 2.174 5 0.673 1.490 0.017 2.180 6 0.673 1.517 0.017 2.207 7 0.668 0.966 0.339 1.974 8 0.671 0.952 0.313 1.937 9 0.675 0.948 0.256 1.878 10 0.673 0.947 0.218 1.837 11 0.681 0.991 0.241 1.913 12 0.662 0.927 0.310 1.899 13 0.675 0.980 0.334 1.989 14 0.673 0.965 0.275 1.913 15 0.682 1.020 0.277 1.980 16 0.680 0.943 0.200 1.823 17 1.245 2.945 0.010 4.200 18 1.236 2.967 0.005 4.208 19 1.241 2.959 0.010 4.211 20 1.244 2.950 0.011 4.205 21 1.247 2.916 0.010 4.173 22 1.234 2.976 0.005 4.215 23 1.243 2.955 0.010 4.208 24 1.245 2.937 0.010 4.192 25 0.973 2.188 0.006 3.167 26 0.962 2.251 0.014 3.227 27 0.958 2.168 0.011 3.137 28 0.977 2.219 0.006 3.202 29 0.972 2.325 0.019 3.316 30 0.967 2.206 0.013 3.186 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.162 40 0.158 0.006 0.000 0.165 41 0.158 0.006 0.000 0.164 42 0.148 0.001 0.000 0.149 43 0.153 0.001 0.000 0.154 44 0.145 0.001 0.000 0.146 45 0.154 0.001 0.000 0.154 46 0.151 0.001 0.000 0.152 47 0.153 0.001 0.000 0.154 48 0.159 0.004 0.000 0.163 49 0.163 0.004 0.000 0.167 50 0.137 0.003 0.000 0.140 51 0.155 0.004 0.000 0.160 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.141 0.005 0.000 0.147 55 0.162 0.002 0.000 0.164 56 0.160 0.003 0.000 0.163 57 0.156 0.002 0.000 0.157 58 0.163 0.002 0.000 0.165 59 0.161 0.002 0.000 0.164 60 0.162 0.002 0.000 0.165 61 0.154 0.006 0.000 0.160 62 0.148 0.005 0.000 0.154 63 0.148 0.001 0.000 0.149 64 0.154 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.147 0.001 0.000 0.148 67 0.155 0.001 0.000 0.156 68 0.150 0.001 0.000 0.151 69 0.200 0.007 0.000 0.207 70 0.191 0.006 0.000 0.198 71 0.146 0.003 0.000 0.150 72 0.154 0.003 0.000 0.158 -------------------------------------------------- tot 33.11 55.71 3.00 91.82 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 644.852 User time (sec): 571.836 System time (sec): 73.015 Elapsed time (sec): 646.255 Maximum memory used (kb): 1289188. Average memory used (kb): N/A Minor page faults: 397546 Major page faults: 0 Voluntary context switches: 11738