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 06:43:35 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 0.236 0.528 0.344- 31 1.09 32 1.13 8 1.77 7 1.80 2 0.285 0.388 0.317- 34 1.10 36 1.10 35 1.11 7 1.85 3 0.158 0.447 0.257- 39 1.13 37 1.14 38 1.15 8 1.85 4 0.698 0.676 0.448- 53 1.11 12 1.74 5 0.701 0.638 0.813- 6 0.580 0.786 0.455- 60 1.11 59 1.13 58 1.14 13 2.06 7 0.286 0.480 0.318- 18 1.66 1 1.80 2 1.85 17 1.92 8 0.191 0.524 0.268- 19 1.67 20 1.69 1 1.77 3 1.85 9 0.372 0.543 0.397- 42 1.27 43 1.40 18 1.65 25 1.88 10 0.384 0.416 0.202- 11 0.387 0.409 0.534- 46 1.54 47 1.60 26 1.73 25 1.87 12 0.669 0.621 0.515- 52 0.84 4 1.74 13 0.637 0.748 0.395- 24 1.72 23 1.74 6 2.06 14 0.624 0.427 0.421- 64 1.45 22 1.78 28 1.83 15 0.560 0.322 0.347- 28 1.52 65 1.55 66 1.68 30 1.86 16 0.533 0.367 0.506- 28 1.83 17 0.294 0.472 0.192- 7 1.92 18 0.319 0.522 0.387- 9 1.65 7 1.66 19 0.208 0.570 0.181- 40 1.10 8 1.67 20 0.155 0.567 0.333- 41 1.02 8 1.69 21 0.518 0.620 0.417- 22 0.644 0.510 0.436- 14 1.78 23 0.622 0.721 0.289- 61 0.97 13 1.74 24 0.680 0.804 0.404- 62 0.93 13 1.72 25 0.380 0.451 0.423- 11 1.87 9 1.88 26 0.356 0.448 0.617- 48 1.00 49 1.16 11 1.73 27 0.213 0.632 0.906- 28 0.574 0.373 0.416- 15 1.52 16 1.83 14 1.83 29 0.602 0.393 0.597- 70 0.78 69 1.18 30 0.568 0.256 0.261- 71 1.07 72 1.28 15 1.86 31 0.226 0.498 0.401- 1 1.09 32 0.251 0.578 0.361- 1 1.13 33 0.285 0.537 0.171- 34 0.277 0.353 0.372- 2 1.10 35 0.314 0.359 0.294- 2 1.11 36 0.257 0.379 0.269- 2 1.10 37 0.132 0.466 0.208- 3 1.14 38 0.139 0.440 0.324- 3 1.15 39 0.175 0.399 0.236- 3 1.13 40 0.180 0.590 0.139- 19 1.10 41 0.123 0.553 0.350- 20 1.02 42 0.386 0.557 0.320- 9 1.27 43 0.380 0.592 0.462- 9 1.40 44 0.493 0.513 0.366- 45 0.438 0.302 0.173- 46 0.359 0.356 0.484- 11 1.54 47 0.436 0.381 0.544- 11 1.60 48 0.330 0.473 0.589- 26 1.00 49 0.371 0.497 0.645- 26 1.16 50 0.450 0.479 0.267- 51 0.133 0.631 0.013- 52 0.649 0.650 0.508- 12 0.84 53 0.735 0.686 0.449- 4 1.11 54 0.573 0.607 0.295- 55 0.662 0.695 0.897- 56 0.841 0.411 0.808- 57 0.584 0.574 0.585- 58 0.576 0.835 0.419- 6 1.14 59 0.580 0.794 0.529- 6 1.13 60 0.546 0.766 0.442- 6 1.11 61 0.629 0.751 0.241- 23 0.97 62 0.677 0.818 0.463- 24 0.93 63 0.628 0.429 0.305- 64 0.664 0.415 0.470- 14 1.45 65 0.511 0.304 0.376- 15 1.55 66 0.544 0.373 0.264- 15 1.68 67 0.502 0.410 0.583- 68 0.534 0.286 0.545- 69 0.578 0.431 0.630- 29 1.18 70 0.604 0.367 0.636- 29 0.78 71 0.600 0.272 0.235- 30 1.07 72 0.581 0.205 0.306- 30 1.28 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.236227530 0.527565860 0.344019640 0.284688870 0.387824120 0.317166300 0.158106710 0.446808980 0.257192250 0.698363290 0.676427780 0.448391900 0.700512990 0.638137870 0.813077450 0.580147120 0.785777000 0.454726880 0.285542710 0.480475720 0.318224340 0.191237920 0.524180190 0.267607050 0.371842190 0.542561640 0.397258450 0.384466400 0.415805940 0.201784150 0.386735400 0.409205920 0.533769720 0.668530550 0.620721970 0.514617930 0.636787030 0.748262570 0.395194960 0.623510240 0.427183460 0.421016380 0.559726570 0.321636990 0.347014370 0.533266590 0.367136960 0.505789430 0.293773140 0.471762160 0.191565720 0.318848510 0.522189230 0.386762780 0.207579200 0.569954450 0.180804320 0.154780340 0.566501900 0.332881550 0.517810600 0.620473910 0.417320760 0.643661450 0.510006260 0.435552930 0.622035400 0.720862400 0.289439630 0.679965290 0.804259240 0.404472580 0.380377980 0.451282060 0.422857170 0.355662180 0.447798960 0.616603430 0.212838530 0.632085450 0.906292120 0.574289720 0.373270550 0.415898220 0.602373800 0.392748020 0.596612530 0.568446810 0.255938800 0.261238520 0.225815780 0.498115610 0.401498330 0.251371870 0.577512250 0.360898150 0.284807310 0.536678110 0.171033410 0.277132500 0.352803130 0.371519340 0.314424440 0.359272440 0.294484760 0.257401270 0.379443370 0.269186970 0.132158300 0.466151640 0.207992290 0.139465680 0.439864850 0.323570580 0.174650350 0.398898090 0.235703770 0.180435390 0.590042430 0.139466520 0.123251840 0.552941510 0.350174040 0.386129360 0.556833200 0.320045550 0.379536250 0.591541480 0.461749230 0.493030810 0.512605470 0.365720520 0.438293060 0.301741970 0.173428620 0.359367160 0.355620050 0.484135680 0.436442450 0.381322810 0.543548460 0.330447170 0.472788800 0.588515300 0.371247900 0.496694290 0.644605570 0.450020430 0.478572220 0.267243550 0.132937800 0.630943540 0.012985860 0.648938540 0.650461380 0.508324620 0.734835420 0.685583500 0.449077900 0.572501530 0.606813380 0.294923410 0.661928680 0.694709100 0.896895620 0.840707470 0.410541480 0.808120160 0.584259700 0.574441930 0.584913390 0.575530340 0.835300770 0.418766500 0.579966830 0.794335770 0.528983230 0.545962710 0.766122550 0.442346840 0.628871230 0.751060330 0.241023530 0.676699890 0.817892520 0.463489670 0.628040860 0.428823630 0.305228020 0.664355200 0.414696750 0.470090120 0.511478120 0.303801110 0.376328420 0.543912310 0.373054690 0.264353720 0.502105490 0.409737880 0.583292240 0.534450690 0.285899780 0.544649230 0.577713240 0.431328190 0.630113380 0.603928310 0.366721620 0.635645700 0.599687510 0.272139350 0.235043370 0.581300720 0.204603200 0.305541630 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) 0.23622753 0.52756586 0.34401964 0.28468887 0.38782412 0.31716630 0.15810671 0.44680898 0.25719225 0.69836329 0.67642778 0.44839190 0.70051299 0.63813787 0.81307745 0.58014712 0.78577700 0.45472688 0.28554271 0.48047572 0.31822434 0.19123792 0.52418019 0.26760705 0.37184219 0.54256164 0.39725845 0.38446640 0.41580594 0.20178415 0.38673540 0.40920592 0.53376972 0.66853055 0.62072197 0.51461793 0.63678703 0.74826257 0.39519496 0.62351024 0.42718346 0.42101638 0.55972657 0.32163699 0.34701437 0.53326659 0.36713696 0.50578943 0.29377314 0.47176216 0.19156572 0.31884851 0.52218923 0.38676278 0.20757920 0.56995445 0.18080432 0.15478034 0.56650190 0.33288155 0.51781060 0.62047391 0.41732076 0.64366145 0.51000626 0.43555293 0.62203540 0.72086240 0.28943963 0.67996529 0.80425924 0.40447258 0.38037798 0.45128206 0.42285717 0.35566218 0.44779896 0.61660343 0.21283853 0.63208545 0.90629212 0.57428972 0.37327055 0.41589822 0.60237380 0.39274802 0.59661253 0.56844681 0.25593880 0.26123852 0.22581578 0.49811561 0.40149833 0.25137187 0.57751225 0.36089815 0.28480731 0.53667811 0.17103341 0.27713250 0.35280313 0.37151934 0.31442444 0.35927244 0.29448476 0.25740127 0.37944337 0.26918697 0.13215830 0.46615164 0.20799229 0.13946568 0.43986485 0.32357058 0.17465035 0.39889809 0.23570377 0.18043539 0.59004243 0.13946652 0.12325184 0.55294151 0.35017404 0.38612936 0.55683320 0.32004555 0.37953625 0.59154148 0.46174923 0.49303081 0.51260547 0.36572052 0.43829306 0.30174197 0.17342862 0.35936716 0.35562005 0.48413568 0.43644245 0.38132281 0.54354846 0.33044717 0.47278880 0.58851530 0.37124790 0.49669429 0.64460557 0.45002043 0.47857222 0.26724355 0.13293780 0.63094354 0.01298586 0.64893854 0.65046138 0.50832462 0.73483542 0.68558350 0.44907790 0.57250153 0.60681338 0.29492341 0.66192868 0.69470910 0.89689562 0.84070747 0.41054148 0.80812016 0.58425970 0.57444193 0.58491339 0.57553034 0.83530077 0.41876650 0.57996683 0.79433577 0.52898323 0.54596271 0.76612255 0.44234684 0.62887123 0.75106033 0.24102353 0.67669989 0.81789252 0.46348967 0.62804086 0.42882363 0.30522802 0.66435520 0.41469675 0.47009012 0.51147812 0.30380111 0.37632842 0.54391231 0.37305469 0.26435372 0.50210549 0.40973788 0.58329224 0.53445069 0.28589978 0.54464923 0.57771324 0.43132819 0.63011338 0.60392831 0.36672162 0.63564570 0.59968751 0.27213935 0.23504337 0.58130072 0.20460320 0.30554163 position of ions in cartesian coordinates (Angst): 7.08682590 10.55131720 5.16029460 8.54066610 7.75648240 4.75749450 4.74320130 8.93617960 3.85788375 20.95089870 13.52855560 6.72587850 21.01538970 12.76275740 12.19616175 17.40441360 15.71554000 6.82090320 8.56628130 9.60951440 4.77336510 5.73713760 10.48360380 4.01410575 11.15526570 10.85123280 5.95887675 11.53399200 8.31611880 3.02676225 11.60206200 8.18411840 8.00654580 20.05591650 12.41443940 7.71926895 19.10361090 14.96525140 5.92792440 18.70530720 8.54366920 6.31524570 16.79179710 6.43273980 5.20521555 15.99799770 7.34273920 7.58684145 8.81319420 9.43524320 2.87348580 9.56545530 10.44378460 5.80144170 6.22737600 11.39908900 2.71206480 4.64341020 11.33003800 4.99322325 15.53431800 12.40947820 6.25981140 19.30984350 10.20012520 6.53329395 18.66106200 14.41724800 4.34159445 20.39895870 16.08518480 6.06708870 11.41133940 9.02564120 6.34285755 10.66986540 8.95597920 9.24905145 6.38515590 12.64170900 13.59438180 17.22869160 7.46541100 6.23847330 18.07121400 7.85496040 8.94918795 17.05340430 5.11877600 3.91857780 6.77447340 9.96231220 6.02247495 7.54115610 11.55024500 5.41347225 8.54421930 10.73356220 2.56550115 8.31397500 7.05606260 5.57279010 9.43273320 7.18544880 4.41727140 7.72203810 7.58886740 4.03780455 3.96474900 9.32303280 3.11988435 4.18397040 8.79729700 4.85355870 5.23951050 7.97796180 3.53555655 5.41306170 11.80084860 2.09199780 3.69755520 11.05883020 5.25261060 11.58388080 11.13666400 4.80068325 11.38608750 11.83082960 6.92623845 14.79092430 10.25210940 5.48580780 13.14879180 6.03483940 2.60142930 10.78101480 7.11240100 7.26203520 13.09327350 7.62645620 8.15322690 9.91341510 9.45577600 8.82772950 11.13743700 9.93388580 9.66908355 13.50061290 9.57144440 4.00865325 3.98813400 12.61887080 0.19478790 19.46815620 13.00922760 7.62486930 22.04506260 13.71167000 6.73616850 17.17504590 12.13626760 4.42385115 19.85786040 13.89418200 13.45343430 25.22122410 8.21082960 12.12180240 17.52779100 11.48883860 8.77370085 17.26591020 16.70601540 6.28149750 17.39900490 15.88671540 7.93474845 16.37888130 15.32245100 6.63520260 18.86613690 15.02120660 3.61535295 20.30099670 16.35785040 6.95234505 18.84122580 8.57647260 4.57842030 19.93065600 8.29393500 7.05135180 15.34434360 6.07602220 5.64492630 16.31736930 7.46109380 3.96530580 15.06316470 8.19475760 8.74938360 16.03352070 5.71799560 8.16973845 17.33139720 8.62656380 9.45170070 18.11784930 7.33443240 9.53468550 17.99062530 5.44278700 3.52565055 17.43902160 4.09206400 4.58312445 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2388 Maximum index for augmentation-charges 1423 (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 : 312 total energy-change (2. order) : 0.1431666E+04 (-0.4188798E+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 = 11589.38710045 -Hartree energ DENC = -17296.44028366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 406.20100658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00714269 eigenvalues EBANDS = -913.32497240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1431.66566047 eV energy without entropy = 1431.67280316 energy(sigma->0) = 1431.66804137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1151797E+04 (-0.1088633E+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 = 11589.38710045 -Hartree energ DENC = -17296.44028366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 406.20100658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02063513 eigenvalues EBANDS = -2065.14968603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 279.86872467 eV energy without entropy = 279.84808953 energy(sigma->0) = 279.86184629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5393959E+03 (-0.5227196E+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 = 11589.38710045 -Hartree energ DENC = -17296.44028366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 406.20100658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04939199 eigenvalues EBANDS = -2604.57437453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -259.52720698 eV energy without entropy = -259.57659897 energy(sigma->0) = -259.54367098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8502985E+02 (-0.8148142E+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 = 11589.38710045 -Hartree energ DENC = -17296.44028366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 406.20100658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02096127 eigenvalues EBANDS = -2689.53386662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -344.55705233 eV energy without entropy = -344.53609106 energy(sigma->0) = -344.55006524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2935080E+01 (-0.2917024E+01) number of electron 183.9999942 magnetization augmentation part 7.6837978 magnetization Broyden mixing: rms(total) = 0.43841E+01 rms(broyden)= 0.43814E+01 rms(prec ) = 0.46410E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17296.44028366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 406.20100658 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01185014 eigenvalues EBANDS = -2692.47805794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -347.49213252 eV energy without entropy = -347.48028238 energy(sigma->0) = -347.48818247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1975644E+01 (-0.5084805E+02) number of electron 183.9999956 magnetization augmentation part 3.9598363 magnetization Broyden mixing: rms(total) = 0.47750E+01 rms(broyden)= 0.47716E+01 rms(prec ) = 0.51751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4705 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17752.83186207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 430.86273706 PAW double counting = 8984.63704050 -8838.64948928 entropy T*S EENTRO = 0.05062374 eigenvalues EBANDS = -2258.16563212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -349.46777612 eV energy without entropy = -349.51839985 energy(sigma->0) = -349.48465070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) : 0.3944799E+02 (-0.6623990E+01) number of electron 183.9999927 magnetization augmentation part 4.9399237 magnetization Broyden mixing: rms(total) = 0.29279E+01 rms(broyden)= 0.29248E+01 rms(prec ) = 0.32055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4839 0.5572 0.4105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17677.84378106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 428.94825364 PAW double counting = 10051.74247171 -9905.03039243 entropy T*S EENTRO = -0.08588127 eigenvalues EBANDS = -2292.37926292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.01978628 eV energy without entropy = -309.93390501 energy(sigma->0) = -309.99115919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.1836878E+01 (-0.1621718E+02) number of electron 183.9999956 magnetization augmentation part 5.3867455 magnetization Broyden mixing: rms(total) = 0.24951E+01 rms(broyden)= 0.24917E+01 rms(prec ) = 0.27231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5599 1.0250 0.3273 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17700.89137186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 429.86501000 PAW double counting = 10859.47392152 -10712.70976569 entropy T*S EENTRO = -0.04173815 eigenvalues EBANDS = -2268.50777047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.18290860 eV energy without entropy = -308.14117045 energy(sigma->0) = -308.16899588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9976301E+01 (-0.3715798E+01) number of electron 183.9999949 magnetization augmentation part 5.1883853 magnetization Broyden mixing: rms(total) = 0.25001E+01 rms(broyden)= 0.24970E+01 rms(prec ) = 0.28610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5680 1.2600 0.4653 0.2853 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17735.37033062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 432.48440605 PAW double counting = 12122.74686524 -11976.07009065 entropy T*S EENTRO = -0.03718612 eigenvalues EBANDS = -2226.58907706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -298.20660711 eV energy without entropy = -298.16942099 energy(sigma->0) = -298.19421173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4818686E+01 (-0.6984500E+01) number of electron 183.9999971 magnetization augmentation part 4.5248186 magnetization Broyden mixing: rms(total) = 0.30154E+01 rms(broyden)= 0.30123E+01 rms(prec ) = 0.33529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5616 1.3819 0.6796 0.3099 0.3099 0.1265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17775.18056748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.61969927 PAW double counting = 12898.24821894 -12751.79801348 entropy T*S EENTRO = -0.02995779 eigenvalues EBANDS = -2193.51347864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -303.02529312 eV energy without entropy = -302.99533534 energy(sigma->0) = -303.01530719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2371604E+01 (-0.2941985E+01) number of electron 183.9999944 magnetization augmentation part 5.3622448 magnetization Broyden mixing: rms(total) = 0.20143E+01 rms(broyden)= 0.20102E+01 rms(prec ) = 0.22443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6264 1.7327 0.8981 0.4534 0.3071 0.2342 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17779.32015647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.06573873 PAW double counting = 13275.22641951 -13128.65502535 entropy T*S EENTRO = -0.03353931 eigenvalues EBANDS = -2187.56593218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -300.65368903 eV energy without entropy = -300.62014971 energy(sigma->0) = -300.64250926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3835867E+01 (-0.1102552E+01) number of electron 183.9999956 magnetization augmentation part 5.0618890 magnetization Broyden mixing: rms(total) = 0.20055E+01 rms(broyden)= 0.20021E+01 rms(prec ) = 0.22402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5922 1.9084 0.8752 0.4684 0.2933 0.2933 0.1533 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17804.84712962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 436.69894131 PAW double counting = 14001.89450631 -13855.40111917 entropy T*S EENTRO = 0.01351554 eigenvalues EBANDS = -2159.80534198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -296.81782155 eV energy without entropy = -296.83133710 energy(sigma->0) = -296.82232673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1717068E+01 (-0.2378921E+01) number of electron 183.9999949 magnetization augmentation part 5.2685525 magnetization Broyden mixing: rms(total) = 0.14062E+01 rms(broyden)= 0.14032E+01 rms(prec ) = 0.16049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5801 1.9614 0.9522 0.4611 0.3958 0.2920 0.2920 0.1431 0.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17820.37045123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.22219568 PAW double counting = 14243.37183355 -14096.92338671 entropy T*S EENTRO = -0.11160675 eigenvalues EBANDS = -2142.91814413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.10075354 eV energy without entropy = -294.98914680 energy(sigma->0) = -295.06355129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1492516E+00 (-0.6491438E+00) number of electron 183.9999950 magnetization augmentation part 4.8948124 magnetization Broyden mixing: rms(total) = 0.16406E+01 rms(broyden)= 0.16385E+01 rms(prec ) = 0.18526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5464 1.9635 0.9742 0.4156 0.4156 0.3577 0.3577 0.1872 0.1230 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17826.08828219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.64591423 PAW double counting = 14362.01327337 -14215.57834029 entropy T*S EENTRO = -0.03599709 eigenvalues EBANDS = -2137.53687604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.95150197 eV energy without entropy = -294.91550487 energy(sigma->0) = -294.93950294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9617644E+00 (-0.1947776E-01) number of electron 183.9999953 magnetization augmentation part 4.9273254 magnetization Broyden mixing: rms(total) = 0.14700E+01 rms(broyden)= 0.14697E+01 rms(prec ) = 0.16631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5390 1.9748 0.9536 0.4593 0.4593 0.4894 0.3495 0.2143 0.2143 0.1377 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17827.67832409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.63923054 PAW double counting = 14374.96533773 -14228.50966352 entropy T*S EENTRO = -0.02885696 eigenvalues EBANDS = -2135.00626731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.98973755 eV energy without entropy = -293.96088059 energy(sigma->0) = -293.98011856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8464885E-02 (-0.4728882E+00) number of electron 183.9999946 magnetization augmentation part 4.7154634 magnetization Broyden mixing: rms(total) = 0.16912E+01 rms(broyden)= 0.16896E+01 rms(prec ) = 0.19216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5177 1.9898 1.0698 0.5031 0.5031 0.3728 0.3728 0.2255 0.2255 0.1314 0.1314 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17837.49012333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.76208417 PAW double counting = 14417.50380405 -14271.05422372 entropy T*S EENTRO = -0.02837866 eigenvalues EBANDS = -2125.30324121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.98127266 eV energy without entropy = -293.95289400 energy(sigma->0) = -293.97181311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6042200E+00 (-0.7555147E+00) number of electron 183.9999952 magnetization augmentation part 5.1020523 magnetization Broyden mixing: rms(total) = 0.90620E+00 rms(broyden)= 0.90118E+00 rms(prec ) = 0.10261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4959 1.9864 1.0526 0.5598 0.5598 0.3832 0.3832 0.2366 0.2366 0.1930 0.1378 0.1378 0.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17833.88406061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.72998622 PAW double counting = 14420.51875903 -14274.02682352 entropy T*S EENTRO = -0.03484363 eigenvalues EBANDS = -2128.30887621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.37705267 eV energy without entropy = -293.34220904 energy(sigma->0) = -293.36543813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1443184E+00 (-0.5736593E-01) number of electron 183.9999948 magnetization augmentation part 5.1311676 magnetization Broyden mixing: rms(total) = 0.11845E+01 rms(broyden)= 0.11838E+01 rms(prec ) = 0.13402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4805 1.9895 1.0609 0.6194 0.6194 0.3523 0.3523 0.2618 0.1964 0.1964 0.2220 0.1315 0.1224 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17836.64671793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.68769879 PAW double counting = 14428.50076304 -14281.99028347 entropy T*S EENTRO = 0.01944151 eigenvalues EBANDS = -2125.72107903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.52137105 eV energy without entropy = -293.54081255 energy(sigma->0) = -293.52785155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1363590E+00 (-0.1038800E+00) number of electron 183.9999949 magnetization augmentation part 5.1434554 magnetization Broyden mixing: rms(total) = 0.10870E+01 rms(broyden)= 0.10868E+01 rms(prec ) = 0.12295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5070 2.0262 1.1608 0.6585 0.6585 0.4962 0.4962 0.3567 0.2862 0.2862 0.1667 0.1667 0.1307 0.1307 0.0783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17838.01791559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.75985371 PAW double counting = 14438.91324004 -14292.39468650 entropy T*S EENTRO = -0.02592806 eigenvalues EBANDS = -2124.24838171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.38501205 eV energy without entropy = -293.35908399 energy(sigma->0) = -293.37636936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4292880E+00 (-0.1168576E+00) number of electron 183.9999963 magnetization augmentation part 5.0632352 magnetization Broyden mixing: rms(total) = 0.14373E+01 rms(broyden)= 0.14365E+01 rms(prec ) = 0.16158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4985 2.0521 1.1971 0.6333 0.6333 0.5632 0.5632 0.3575 0.3575 0.2189 0.2189 0.1987 0.1360 0.1360 0.1317 0.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17840.25516408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.83050529 PAW double counting = 14457.88354125 -14311.35325051 entropy T*S EENTRO = 0.06269450 eigenvalues EBANDS = -2122.61143256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.81430007 eV energy without entropy = -293.87699457 energy(sigma->0) = -293.83519824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1592570E-01 (-0.1529553E+00) number of electron 183.9999950 magnetization augmentation part 5.2333182 magnetization Broyden mixing: rms(total) = 0.12955E+01 rms(broyden)= 0.12951E+01 rms(prec ) = 0.14692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4963 2.0772 1.1691 0.7038 0.7038 0.5693 0.5693 0.4008 0.4008 0.2359 0.2359 0.1999 0.1692 0.1692 0.1287 0.1287 0.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17840.42011420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.83552092 PAW double counting = 14463.12353516 -14316.57115582 entropy T*S EENTRO = 0.07483962 eigenvalues EBANDS = -2122.46980611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.79837438 eV energy without entropy = -293.87321399 energy(sigma->0) = -293.82332092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3962741E+00 (-0.7019581E-02) number of electron 183.9999950 magnetization augmentation part 5.1497462 magnetization Broyden mixing: rms(total) = 0.88932E+00 rms(broyden)= 0.88914E+00 rms(prec ) = 0.10108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5293 2.0134 1.2995 0.9212 0.9212 0.6672 0.6672 0.3374 0.3374 0.3414 0.3414 0.2495 0.2052 0.2052 0.1301 0.1301 0.1510 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17844.07743477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.93368196 PAW double counting = 14485.82556137 -14339.27970259 entropy T*S EENTRO = -0.04208146 eigenvalues EBANDS = -2118.39093081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.40210027 eV energy without entropy = -293.36001881 energy(sigma->0) = -293.38807312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5933753E-01 (-0.5284860E-01) number of electron 183.9999949 magnetization augmentation part 5.1310682 magnetization Broyden mixing: rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01 rms(prec ) = 0.13199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5268 1.9681 1.4040 0.9512 0.9512 0.7005 0.7005 0.3863 0.3863 0.3507 0.3507 0.2372 0.2372 0.1851 0.1851 0.1297 0.1297 0.1497 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17852.15539282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.02135783 PAW double counting = 14489.17911180 -14342.61319562 entropy T*S EENTRO = -0.08408002 eigenvalues EBANDS = -2110.43804502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.46143780 eV energy without entropy = -293.37735779 energy(sigma->0) = -293.43341113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9232168E-01 (-0.1540010E-01) number of electron 183.9999947 magnetization augmentation part 5.1376284 magnetization Broyden mixing: rms(total) = 0.11126E+01 rms(broyden)= 0.11125E+01 rms(prec ) = 0.12637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5650 1.9315 1.9315 1.1664 1.1664 0.5730 0.5730 0.5523 0.5523 0.3489 0.3489 0.2544 0.2544 0.2146 0.1897 0.1897 0.1300 0.1300 0.1495 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17854.28243215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.06751500 PAW double counting = 14492.48250088 -14345.90281849 entropy T*S EENTRO = -0.04232864 eigenvalues EBANDS = -2108.32035878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.36911612 eV energy without entropy = -293.32678748 energy(sigma->0) = -293.35500658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1636889E+00 (-0.2136116E-01) number of electron 183.9999952 magnetization augmentation part 4.9802962 magnetization Broyden mixing: rms(total) = 0.63667E+00 rms(broyden)= 0.63236E+00 rms(prec ) = 0.69912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5452 2.1243 2.1243 0.8855 0.8855 0.6097 0.6097 0.5679 0.4226 0.4226 0.3286 0.3286 0.2524 0.2312 0.2312 0.1952 0.1952 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17861.00591830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.23874925 PAW double counting = 14506.79765206 -14360.20092311 entropy T*S EENTRO = -0.20891585 eigenvalues EBANDS = -2101.45487729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.20542718 eV energy without entropy = -292.99651133 energy(sigma->0) = -293.13578857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1196401E-01 (-0.5086510E-02) number of electron 183.9999953 magnetization augmentation part 4.9408270 magnetization Broyden mixing: rms(total) = 0.71919E+00 rms(broyden)= 0.71889E+00 rms(prec ) = 0.80205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5389 2.1184 2.1184 0.8988 0.8988 0.6136 0.6136 0.5497 0.5497 0.3783 0.3783 0.2907 0.2907 0.2537 0.2537 0.2349 0.1932 0.1932 0.1300 0.1300 0.1499 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17862.99385780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.25168249 PAW double counting = 14512.11189890 -14365.51453265 entropy T*S EENTRO = -0.22649736 eigenvalues EBANDS = -2099.47489083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.21739120 eV energy without entropy = -292.99089384 energy(sigma->0) = -293.14189208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4022429E-01 (-0.1080615E-02) number of electron 183.9999953 magnetization augmentation part 4.9517729 magnetization Broyden mixing: rms(total) = 0.62658E+00 rms(broyden)= 0.62657E+00 rms(prec ) = 0.69850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 2.1289 2.1289 0.9004 0.9004 0.6289 0.6289 0.5560 0.5560 0.4268 0.4268 0.3602 0.3602 0.3014 0.2457 0.2457 0.2363 0.1929 0.1929 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17862.87996898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.25362990 PAW double counting = 14509.61636791 -14363.01602931 entropy T*S EENTRO = -0.22502126 eigenvalues EBANDS = -2099.55495122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.17716691 eV energy without entropy = -292.95214564 energy(sigma->0) = -293.10215982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3702042E-01 (-0.1844111E-02) number of electron 183.9999952 magnetization augmentation part 4.9651773 magnetization Broyden mixing: rms(total) = 0.44402E+00 rms(broyden)= 0.44382E+00 rms(prec ) = 0.49767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5685 2.1728 2.1728 0.8223 0.8223 0.9412 0.9412 0.5257 0.5257 0.5590 0.5590 0.3317 0.3317 0.3798 0.3798 0.2469 0.2469 0.2400 0.1939 0.1939 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17864.01773459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.23527210 PAW double counting = 14502.20030261 -14355.59012872 entropy T*S EENTRO = -0.24041720 eigenvalues EBANDS = -2098.35624674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.14014649 eV energy without entropy = -292.89972929 energy(sigma->0) = -293.06000742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4168619E-02 (-0.9777796E-02) number of electron 183.9999951 magnetization augmentation part 4.9753650 magnetization Broyden mixing: rms(total) = 0.26889E+00 rms(broyden)= 0.26831E+00 rms(prec ) = 0.30492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 2.1348 2.1348 0.9395 0.9395 0.9171 0.9171 0.6834 0.6013 0.6013 0.4700 0.4700 0.4073 0.4073 0.3442 0.3442 0.2473 0.2473 0.2373 0.1936 0.1936 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17866.05962334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.22248559 PAW double counting = 14490.38837838 -14343.76673143 entropy T*S EENTRO = -0.24927506 eigenvalues EBANDS = -2096.30001805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.13597787 eV energy without entropy = -292.88670281 energy(sigma->0) = -293.05288618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1362195E-01 (-0.5182917E-02) number of electron 183.9999951 magnetization augmentation part 4.9545100 magnetization Broyden mixing: rms(total) = 0.27887E+00 rms(broyden)= 0.27879E+00 rms(prec ) = 0.31447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6055 2.1238 2.1238 1.1745 1.1745 0.9714 0.9714 0.7045 0.7045 0.6132 0.6132 0.4703 0.4703 0.3439 0.3439 0.3630 0.3630 0.2474 0.2474 0.2369 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17867.10720375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.23832393 PAW double counting = 14491.96835167 -14345.34707615 entropy T*S EENTRO = -0.23004205 eigenvalues EBANDS = -2095.30075952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.14959982 eV energy without entropy = -292.91955777 energy(sigma->0) = -293.07291914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4292747E-02 (-0.6858165E-02) number of electron 183.9999950 magnetization augmentation part 4.9994951 magnetization Broyden mixing: rms(total) = 0.19106E+00 rms(broyden)= 0.19039E+00 rms(prec ) = 0.21955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 2.2922 2.2922 1.2099 1.2099 0.9760 0.9760 0.7766 0.7766 0.4717 0.4717 0.5215 0.5215 0.4934 0.4934 0.3412 0.3412 0.3646 0.2475 0.2475 0.2374 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17868.94381666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.26193479 PAW double counting = 14487.46948357 -14340.84094482 entropy T*S EENTRO = -0.20652049 eigenvalues EBANDS = -2093.52283500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.15389257 eV energy without entropy = -292.94737208 energy(sigma->0) = -293.08505241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3699152E-02 (-0.2430865E-02) number of electron 183.9999950 magnetization augmentation part 4.9799486 magnetization Broyden mixing: rms(total) = 0.15230E+00 rms(broyden)= 0.15215E+00 rms(prec ) = 0.17026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6483 2.4088 2.4088 1.4464 1.4464 0.9273 0.9273 0.7930 0.7930 0.7612 0.5571 0.5571 0.4920 0.4920 0.4245 0.4245 0.3424 0.3424 0.3507 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17871.00701041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.28111912 PAW double counting = 14483.46751680 -14336.83367882 entropy T*S EENTRO = -0.24098115 eigenvalues EBANDS = -2091.45336330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.15759172 eV energy without entropy = -292.91661057 energy(sigma->0) = -293.07726467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1199138E-01 (-0.5023375E-02) number of electron 183.9999949 magnetization augmentation part 4.9787803 magnetization Broyden mixing: rms(total) = 0.13567E+00 rms(broyden)= 0.13507E+00 rms(prec ) = 0.15112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.6265 2.6265 1.5637 1.5637 0.9544 0.9544 0.7525 0.7525 0.7268 0.7268 0.4832 0.4832 0.5170 0.5170 0.3418 0.3418 0.4005 0.4005 0.3693 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17873.39623687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.29407901 PAW double counting = 14478.05527493 -14331.41513628 entropy T*S EENTRO = -0.26618046 eigenvalues EBANDS = -2089.07018948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.16958310 eV energy without entropy = -292.90340264 energy(sigma->0) = -293.08085628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1123949E-01 (-0.1676023E-02) number of electron 183.9999949 magnetization augmentation part 5.0034622 magnetization Broyden mixing: rms(total) = 0.25294E+00 rms(broyden)= 0.25260E+00 rms(prec ) = 0.28207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 2.6190 2.6190 1.4714 1.4714 1.0834 1.0834 0.8481 0.8481 0.8836 0.4968 0.4968 0.5168 0.5168 0.5287 0.5287 0.5281 0.3421 0.3421 0.3677 0.3677 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17874.40965799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.30247366 PAW double counting = 14473.72143636 -14327.07555065 entropy T*S EENTRO = -0.24143509 eigenvalues EBANDS = -2088.10689493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.18082260 eV energy without entropy = -292.93938751 energy(sigma->0) = -293.10034424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1449710E-01 (-0.9196729E-03) number of electron 183.9999950 magnetization augmentation part 4.9910518 magnetization Broyden mixing: rms(total) = 0.16400E+00 rms(broyden)= 0.16396E+00 rms(prec ) = 0.18325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 3.7014 2.4187 1.3956 1.3956 1.1483 1.1483 0.8495 0.8495 0.7562 0.6163 0.6163 0.4904 0.4904 0.5526 0.5526 0.5102 0.5102 0.3421 0.3421 0.3593 0.3593 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17874.72754666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.31574184 PAW double counting = 14474.43533410 -14327.78908092 entropy T*S EENTRO = -0.23297458 eigenvalues EBANDS = -2087.79660532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.16632550 eV energy without entropy = -292.93335092 energy(sigma->0) = -293.08866731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8488949E-02 (-0.3339061E-03) number of electron 183.9999949 magnetization augmentation part 4.9991238 magnetization Broyden mixing: rms(total) = 0.13921E+00 rms(broyden)= 0.13918E+00 rms(prec ) = 0.15560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 3.5550 2.4593 1.6810 1.2307 1.2307 1.1543 0.8617 0.8617 0.8686 0.6863 0.6863 0.4876 0.4876 0.5179 0.5179 0.4642 0.4642 0.3421 0.3421 0.3971 0.3971 0.3693 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17876.36215930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.32724658 PAW double counting = 14471.48025217 -14324.83019179 entropy T*S EENTRO = -0.23933242 eigenvalues EBANDS = -2086.17943573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.17481445 eV energy without entropy = -292.93548203 energy(sigma->0) = -293.09503698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2603351E-02 (-0.4038049E-03) number of electron 183.9999950 magnetization augmentation part 4.9882524 magnetization Broyden mixing: rms(total) = 0.72281E-01 rms(broyden)= 0.72177E-01 rms(prec ) = 0.80704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 3.9293 2.4942 1.5789 1.3143 1.3143 1.1842 0.9021 0.9021 0.8247 0.8247 0.7588 0.7588 0.4896 0.4896 0.5202 0.5202 0.4794 0.4794 0.3421 0.3421 0.4117 0.3463 0.3463 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17877.04926049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.34094972 PAW double counting = 14472.97227140 -14326.32379636 entropy T*S EENTRO = -0.23113163 eigenvalues EBANDS = -2085.51525650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.17741780 eV energy without entropy = -292.94628617 energy(sigma->0) = -293.10037393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7407627E-02 (-0.2030708E-03) number of electron 183.9999950 magnetization augmentation part 4.9888582 magnetization Broyden mixing: rms(total) = 0.51833E-01 rms(broyden)= 0.51782E-01 rms(prec ) = 0.58137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7561 4.4081 2.4678 1.5432 1.5432 1.6360 1.1170 0.9101 0.9101 0.9234 0.9234 0.8166 0.8166 0.4903 0.4903 0.5354 0.5354 0.5318 0.5318 0.3421 0.3421 0.4253 0.4253 0.3451 0.3318 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17878.27934633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.34991557 PAW double counting = 14470.93390385 -14324.28474974 entropy T*S EENTRO = -0.24094691 eigenvalues EBANDS = -2084.29240792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.18482543 eV energy without entropy = -292.94387852 energy(sigma->0) = -293.10450979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4574818E-02 (-0.2190579E-03) number of electron 183.9999950 magnetization augmentation part 4.9926084 magnetization Broyden mixing: rms(total) = 0.56733E-01 rms(broyden)= 0.56718E-01 rms(prec ) = 0.63879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7810 4.9388 2.4213 1.9055 1.5445 1.5445 0.9127 0.9127 1.0641 1.0641 0.8333 0.8333 0.8287 0.8287 0.4901 0.4901 0.5333 0.5333 0.5389 0.5389 0.3421 0.3421 0.4128 0.4128 0.3439 0.3349 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17879.00638803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.35793217 PAW double counting = 14471.38350725 -14324.73526344 entropy T*S EENTRO = -0.24307325 eigenvalues EBANDS = -2083.57492100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.18940025 eV energy without entropy = -292.94632700 energy(sigma->0) = -293.10837583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3891176E-02 (-0.1126764E-02) number of electron 183.9999950 magnetization augmentation part 4.9774418 magnetization Broyden mixing: rms(total) = 0.91005E-01 rms(broyden)= 0.90732E-01 rms(prec ) = 0.10253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8037 5.4741 2.5701 2.1530 1.4895 1.4895 1.1640 0.9183 0.9183 0.8685 0.8685 0.8950 0.8950 0.7302 0.7302 0.4899 0.4899 0.5384 0.5384 0.5392 0.5392 0.3421 0.3421 0.4285 0.4285 0.3463 0.3336 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17879.76826590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36767533 PAW double counting = 14472.79828437 -14326.15091613 entropy T*S EENTRO = -0.24533639 eigenvalues EBANDS = -2082.82353875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19329142 eV energy without entropy = -292.94795503 energy(sigma->0) = -293.11151263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5530752E-03 (-0.7830456E-03) number of electron 183.9999950 magnetization augmentation part 4.9916789 magnetization Broyden mixing: rms(total) = 0.73249E-01 rms(broyden)= 0.72935E-01 rms(prec ) = 0.82348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8329 6.0308 2.6295 2.4037 1.4437 1.4437 1.5550 0.9137 0.9137 0.9688 0.9688 0.8541 0.8541 0.8002 0.8002 0.4901 0.4901 0.5445 0.5445 0.5426 0.5426 0.4428 0.4428 0.3421 0.3421 0.3902 0.3516 0.3305 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17879.96192106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36506916 PAW double counting = 14472.29126009 -14325.64278100 entropy T*S EENTRO = -0.23658301 eigenvalues EBANDS = -2082.63769473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19384450 eV energy without entropy = -292.95726148 energy(sigma->0) = -293.11498349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1190661E-02 (-0.3379934E-04) number of electron 183.9999950 magnetization augmentation part 4.9866656 magnetization Broyden mixing: rms(total) = 0.16817E-01 rms(broyden)= 0.16515E-01 rms(prec ) = 0.18478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8631 6.5257 2.9670 2.4203 1.7716 1.4305 1.4305 1.1072 1.1072 0.9133 0.9133 0.9177 0.8376 0.8376 0.6860 0.6860 0.4901 0.4901 0.5392 0.5392 0.5171 0.5171 0.4575 0.4575 0.3421 0.3421 0.4013 0.3492 0.3316 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.19689807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36665440 PAW double counting = 14473.16374753 -14326.51580670 entropy T*S EENTRO = -0.24023538 eigenvalues EBANDS = -2082.40130300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19503516 eV energy without entropy = -292.95479978 energy(sigma->0) = -293.11495670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1465994E-02 (-0.2043138E-04) number of electron 183.9999950 magnetization augmentation part 4.9857246 magnetization Broyden mixing: rms(total) = 0.62071E-02 rms(broyden)= 0.61881E-02 rms(prec ) = 0.69840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8995 7.0922 3.2361 2.4092 2.0813 1.4552 1.4552 1.1676 1.1676 0.9131 0.9131 0.8423 0.8423 0.9010 0.9010 0.6951 0.6951 0.4901 0.4901 0.5402 0.5402 0.5306 0.5306 0.4579 0.4579 0.3421 0.3421 0.4013 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.33008049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36591029 PAW double counting = 14473.16691112 -14326.51879142 entropy T*S EENTRO = -0.23986053 eigenvalues EBANDS = -2082.26939618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19650115 eV energy without entropy = -292.95664062 energy(sigma->0) = -293.11654764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.9072681E-03 (-0.6739046E-05) number of electron 183.9999950 magnetization augmentation part 4.9870475 magnetization Broyden mixing: rms(total) = 0.44126E-02 rms(broyden)= 0.43986E-02 rms(prec ) = 0.48318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 7.4824 3.7742 2.3234 2.0071 1.4484 1.4484 1.4662 0.9132 0.9132 1.0686 1.0686 0.9837 0.8383 0.8383 0.7767 0.6805 0.6805 0.4902 0.4902 0.5401 0.5401 0.5254 0.5254 0.4595 0.4595 0.3421 0.3421 0.4017 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.41008641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36457888 PAW double counting = 14473.18219927 -14326.53392128 entropy T*S EENTRO = -0.23915685 eigenvalues EBANDS = -2082.18982808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19740842 eV energy without entropy = -292.95825157 energy(sigma->0) = -293.11768947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5438088E-03 (-0.3988457E-05) number of electron 183.9999950 magnetization augmentation part 4.9852920 magnetization Broyden mixing: rms(total) = 0.14583E-01 rms(broyden)= 0.14565E-01 rms(prec ) = 0.16339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 7.7785 3.9081 2.3305 2.3305 1.4294 1.4294 1.4005 1.2323 1.2323 0.9131 0.9131 0.8400 0.8400 0.8601 0.8601 0.7395 0.7395 0.4901 0.4901 0.6182 0.5399 0.5399 0.5231 0.5231 0.4602 0.4602 0.3421 0.3421 0.4021 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.47147524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36464281 PAW double counting = 14473.24810565 -14326.59991061 entropy T*S EENTRO = -0.23920290 eigenvalues EBANDS = -2082.12891799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19795223 eV energy without entropy = -292.95874933 energy(sigma->0) = -293.11821793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1840294E-03 (-0.5689173E-05) number of electron 183.9999950 magnetization augmentation part 4.9850069 magnetization Broyden mixing: rms(total) = 0.10206E-01 rms(broyden)= 0.10200E-01 rms(prec ) = 0.11555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 8.0329 4.0237 2.4192 2.4192 1.7907 1.4308 1.4308 1.1588 1.1588 0.9132 0.9132 0.9791 0.9791 0.8416 0.8416 0.7325 0.7325 0.6954 0.6954 0.4901 0.4901 0.5396 0.5396 0.5203 0.5203 0.4602 0.4602 0.3421 0.3421 0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1500 0.1300 0.1300 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.49563865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36381751 PAW double counting = 14473.08337946 -14326.43511979 entropy T*S EENTRO = -0.24034742 eigenvalues EBANDS = -2082.10303342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19813626 eV energy without entropy = -292.95778884 energy(sigma->0) = -293.11802045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1494200E-03 (-0.2914076E-05) number of electron 183.9999950 magnetization augmentation part 4.9862957 magnetization Broyden mixing: rms(total) = 0.18628E-02 rms(broyden)= 0.17900E-02 rms(prec ) = 0.20330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 8.3192 4.5500 2.8517 2.3775 1.7711 1.4323 1.4323 1.2956 0.9132 0.9132 1.0822 1.0822 1.0743 1.0743 0.8418 0.8418 0.7254 0.7254 0.6777 0.6777 0.4901 0.4901 0.5397 0.5397 0.5207 0.5207 0.4602 0.4602 0.3421 0.3421 0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1500 0.1300 0.1300 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.47748878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36294527 PAW double counting = 14472.99622517 -14326.34785016 entropy T*S EENTRO = -0.23997761 eigenvalues EBANDS = -2082.12094561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19828568 eV energy without entropy = -292.95830807 energy(sigma->0) = -293.11829314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1316376E-03 (-0.9151304E-06) number of electron 183.9999950 magnetization augmentation part 4.9863470 magnetization Broyden mixing: rms(total) = 0.14808E-02 rms(broyden)= 0.14678E-02 rms(prec ) = 0.16410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 8.4804 4.8825 2.8611 2.6165 1.9891 1.4285 1.4285 1.3974 1.2297 1.2297 0.9132 0.9132 1.0366 1.0366 0.8423 0.8423 0.7880 0.7880 0.6761 0.6761 0.4901 0.4901 0.5397 0.5397 0.5919 0.5214 0.5214 0.4602 0.4602 0.3421 0.3421 0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.47564998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36247255 PAW double counting = 14473.00296304 -14326.35455012 entropy T*S EENTRO = -0.24010530 eigenvalues EBANDS = -2082.12235355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19841732 eV energy without entropy = -292.95831202 energy(sigma->0) = -293.11838222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7165955E-04 (-0.3681942E-06) number of electron 183.9999950 magnetization augmentation part 4.9865343 magnetization Broyden mixing: rms(total) = 0.25186E-02 rms(broyden)= 0.25169E-02 rms(prec ) = 0.28466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 8.6211 5.3080 2.8312 2.8312 2.1064 1.4270 1.4270 1.4735 1.4735 0.9132 0.9132 1.1234 1.0360 1.0360 0.8422 0.8422 0.8463 0.8463 0.7041 0.7041 0.6492 0.6492 0.4901 0.4901 0.5397 0.5397 0.5212 0.5212 0.4602 0.4602 0.3421 0.3421 0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.46227925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36209967 PAW double counting = 14473.01233225 -14326.36392764 entropy T*S EENTRO = -0.23995213 eigenvalues EBANDS = -2082.13556792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19848898 eV energy without entropy = -292.95853684 energy(sigma->0) = -293.11850493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3116327E-04 (-0.2398665E-06) number of electron 183.9999950 magnetization augmentation part 4.9862177 magnetization Broyden mixing: rms(total) = 0.45269E-03 rms(broyden)= 0.43830E-03 rms(prec ) = 0.50490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 8.8119 5.7287 2.9003 2.9003 1.7171 1.7171 1.4706 1.4706 1.1478 1.1478 0.8640 0.8640 0.9978 0.9978 0.9452 0.4688 0.4688 0.7075 0.7075 0.7629 0.7629 0.6654 0.6429 0.6429 0.5093 0.5093 0.2798 0.2798 0.0193 0.0693 0.0930 0.2547 0.2547 0.3955 0.3955 0.3744 0.3234 0.1804 0.2426 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.45707352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36203763 PAW double counting = 14473.03409710 -14326.38572112 entropy T*S EENTRO = -0.24004201 eigenvalues EBANDS = -2082.14062427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19852014 eV energy without entropy = -292.95847813 energy(sigma->0) = -293.11850614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1615462E-04 (-0.8989500E-07) number of electron 183.9999950 magnetization augmentation part 4.9862487 magnetization Broyden mixing: rms(total) = 0.33616E-03 rms(broyden)= 0.33398E-03 rms(prec ) = 0.37905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 8.8793 6.0084 3.0976 2.7172 2.0689 2.0689 1.4931 1.4931 1.3133 1.3133 0.9110 0.9110 1.0040 1.0040 0.4751 0.4751 0.8432 0.8432 0.7158 0.7158 0.7530 0.7530 0.6732 0.6150 0.6150 0.4998 0.4998 0.0193 0.0694 0.0946 0.3233 0.3233 0.2018 0.2018 0.3799 0.3799 0.4328 0.3276 0.1753 0.2615 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.45291647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36193507 PAW double counting = 14473.03184501 -14326.38346616 entropy T*S EENTRO = -0.24000579 eigenvalues EBANDS = -2082.14473400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19853630 eV energy without entropy = -292.95853050 energy(sigma->0) = -293.11853436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.8058903E-05 (-0.5937211E-07) number of electron 183.9999950 magnetization augmentation part 4.9862487 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11589.38710045 -Hartree energ DENC = -17880.45105358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.36190058 PAW double counting = 14473.02754590 -14326.37916078 entropy T*S EENTRO = -0.23996779 eigenvalues EBANDS = -2082.14661474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.19854435 eV energy without entropy = -292.95857657 energy(sigma->0) = -293.11855509 -------------------------------------------------------------------------------------------------------- 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 -57.9259 2 -58.3134 3 -58.2508 4 -59.1003 5 -62.0536 6 -59.2884 7 -94.1312 8 -93.3766 9 -93.6568 10 -96.2256 11 -93.9539 12 -94.7288 13 -95.9938 14 -94.0646 15 -93.8557 16 -95.5863 17 -80.3331 18 -80.6291 19 -80.3235 20 -79.4605 21 -79.6899 22 -79.0318 23 -81.3620 24 -81.5357 25 -72.6248 26 -73.5376 27 -74.3179 28 -73.8862 29 -72.3989 30 -73.5634 31 -42.4630 32 -41.9826 33 -42.5911 34 -41.9368 35 -42.1600 36 -41.9920 37 -41.7506 38 -41.6032 39 -41.6415 40 -43.4199 41 -43.5750 42 -42.2675 43 -41.5472 44 -41.7355 45 -39.6811 46 -40.1813 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-------------------------------------------------------------------------------------------------------- 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 10.206 13.571 -0.002 0.003 0.002 0.006 -0.009 -0.005 13.571 18.046 -0.002 0.004 0.003 0.008 -0.012 -0.007 -0.002 -0.002 -4.332 0.002 -0.004 8.474 -0.004 0.007 0.003 0.004 0.002 -4.329 0.000 -0.004 8.468 -0.001 0.002 0.003 -0.004 0.000 -4.327 0.007 -0.001 8.463 0.006 0.008 8.474 -0.004 0.007 -18.710 0.007 -0.013 -0.009 -0.012 -0.004 8.468 -0.001 0.007 -18.699 0.003 -0.005 -0.007 0.007 -0.001 8.463 -0.013 0.003 -18.687 total augmentation occupancy for first ion, spin component: 1 7.804 -3.392 -0.103 0.115 0.038 -0.020 0.020 0.010 -3.392 1.506 0.078 -0.106 -0.057 0.012 -0.012 -0.007 -0.103 0.078 1.600 -0.022 -0.007 0.142 -0.007 0.009 0.115 -0.106 -0.022 1.620 0.052 -0.007 0.135 0.003 0.038 -0.057 -0.007 0.052 1.735 0.009 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------------------------------------------------------------------------------------- Total -18.5766102 -19.5322793 -24.3386044 -14.3916877 -13.1584278 5.4216423 in kB -3.3070026 -3.4771306 -4.3327511 -2.5620040 -2.3424594 0.9651592 external PRESSURE = -3.7056281 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 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----------------------------------------------------------------------------------- 7.08683 10.55132 5.16029 1.550301 -0.070062 0.175500 8.54067 7.75648 4.75749 -0.210435 -1.443712 0.522289 4.74320 8.93618 3.85788 -0.729735 -0.665945 -0.200363 20.95090 13.52856 6.72588 0.787685 -0.589300 0.427776 21.01539 12.76276 12.19616 -1.634311 1.558829 1.655512 17.40441 15.71554 6.82090 0.167908 0.493086 -0.257222 8.56628 9.60951 4.77337 1.310398 -0.996422 -2.249005 5.73714 10.48360 4.01411 -2.212933 1.514191 0.822804 11.15527 10.85123 5.95888 -1.787253 -5.916821 4.391576 11.53399 8.31612 3.02676 1.842043 -0.240360 0.963070 11.60206 8.18412 8.00655 -0.446438 -0.331020 -4.007095 20.05592 12.41444 7.71927 35.792711 -37.201789 3.626312 19.10361 14.96525 5.92792 0.181469 -0.472732 -0.757056 18.70531 8.54367 6.31525 1.356918 2.869806 -2.268883 16.79180 6.43274 5.20522 -5.860890 -3.575057 -10.377194 15.99800 7.34274 7.58684 3.151439 -2.378798 3.507082 8.81319 9.43524 2.87349 -0.640042 6.273561 1.482579 9.56546 10.44378 5.80144 -0.819165 0.510272 -0.690494 6.22738 11.39909 2.71206 -2.995875 0.998002 -2.129138 4.64341 11.33004 4.99322 -2.058545 0.244173 0.246662 15.53432 12.40948 6.25981 0.780461 -1.504496 -1.457148 19.30984 10.20013 6.53329 -1.605385 -0.896196 0.228415 18.66106 14.41725 4.34159 0.591142 0.637250 2.544722 20.39896 16.08518 6.06709 -1.553825 -1.248510 -2.798843 11.41134 9.02564 6.34286 2.064440 1.819056 0.912400 10.66987 8.95598 9.24905 2.650357 3.247761 2.177764 6.38516 12.64171 13.59438 -0.951187 -0.019687 0.670992 17.22869 7.46541 6.23847 2.299643 5.976325 7.877414 18.07121 7.85496 8.94919 -6.445744 18.453707 -16.944922 17.05340 5.11878 3.91858 3.226104 -2.434536 4.329512 6.77447 9.96231 6.02247 -0.332285 0.363197 0.758239 7.54116 11.55024 5.41347 -0.994581 -0.661879 -0.004080 8.54422 10.73356 2.56550 0.956654 -5.094578 0.815463 8.31398 7.05606 5.57279 -0.359531 0.638190 0.784696 9.43273 7.18545 4.41727 0.096259 0.706308 -0.540693 7.72204 7.58887 4.03780 0.191937 -0.225427 -0.225744 3.96475 9.32303 3.11988 0.539326 -0.963692 0.429810 4.18397 8.79730 4.85356 0.858652 -0.012769 -1.235316 5.23951 7.97796 3.53556 -0.662886 0.736165 0.023831 5.41306 11.80085 2.09200 2.905042 -1.395915 1.952566 3.69756 11.05883 5.25261 2.034671 0.427582 -0.899391 11.58388 11.13666 4.80068 2.386807 1.644766 -5.612969 11.38609 11.83083 6.92624 0.208737 1.322803 1.467297 14.79092 10.25211 5.48581 -0.373469 0.900388 -0.427697 13.14879 6.03484 2.60143 -1.007587 1.236221 0.271687 10.78101 7.11240 7.26204 0.189734 -0.295582 1.378696 13.09327 7.62646 8.15323 -1.292511 0.741374 0.425992 9.91342 9.45578 8.82773 -1.476851 -0.100354 -0.836815 11.13744 9.93389 9.66908 -0.736824 -3.279461 -0.838794 13.50061 9.57144 4.00865 -0.356319 -0.327176 0.249368 3.98813 12.61887 0.19479 0.987800 -0.026081 -0.545615 19.46816 13.00923 7.62487 -39.447522 36.392021 -4.037070 22.04506 13.71167 6.73617 -0.441943 0.773485 -0.857907 17.17505 12.13627 4.42385 -1.018121 0.183258 1.327342 19.85786 13.89418 13.45343 1.608607 -1.577735 -1.774055 25.22122 8.21083 12.12180 -0.000293 -0.000185 0.000388 17.52779 11.48884 8.77370 0.465802 0.109709 -0.217792 17.26591 16.70602 6.28150 0.777835 -0.479183 0.533958 17.39900 15.88672 7.93475 0.636216 -0.071751 -0.848818 16.37888 15.32245 6.63520 0.812323 -1.018240 -0.282404 18.86614 15.02121 3.61535 0.238125 0.209077 -0.346028 20.30100 16.35785 6.95235 0.256800 1.197643 2.549242 18.84123 8.57647 4.57842 -0.048324 -0.394455 2.083741 19.93066 8.29393 7.05135 0.469376 -1.419549 0.306623 15.34434 6.07602 5.64493 0.473836 -0.095646 0.419640 16.31737 7.46109 3.96531 0.551377 -0.993179 0.981630 15.06316 8.19476 8.74938 1.059931 -0.566520 -2.264958 16.03352 5.71800 8.16974 -0.422047 2.285382 -0.929037 17.33140 8.62656 9.45170 2.765502 -1.855768 -1.417151 18.11785 7.33443 9.53469 1.782281 -16.295514 17.510469 17.99063 5.44279 3.52565 -0.841211 -0.586398 -0.057448 17.43902 4.09206 4.58312 -1.242589 3.258889 -2.495913 ----------------------------------------------------------------------------------- total drift: -0.044471 0.039561 -0.014517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -293.1985443540 eV energy without entropy= -292.9585765672 energy(sigma->0) = -293.11855509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.681 1.540 0.015 2.236 2 0.675 1.497 0.018 2.189 3 0.666 1.462 0.016 2.144 4 0.727 1.244 0.010 1.981 5 0.891 0.763 0.000 1.654 6 0.663 1.416 0.015 2.095 7 0.683 0.911 0.274 1.868 8 0.679 0.984 0.333 1.997 9 0.715 1.037 0.263 2.015 10 0.969 0.391 0.006 1.366 11 0.680 0.909 0.186 1.775 12 0.895 1.093 0.211 2.200 13 0.674 0.750 0.208 1.632 14 0.676 0.825 0.191 1.692 15 0.699 0.998 0.297 1.994 16 0.694 0.741 0.099 1.534 17 1.291 2.687 0.004 3.982 18 1.248 2.953 0.006 4.207 19 1.252 2.873 0.008 4.133 20 1.242 2.921 0.008 4.171 21 1.326 2.509 0.000 3.835 22 1.289 2.700 0.003 3.992 23 1.253 2.897 0.010 4.160 24 1.263 2.912 0.013 4.188 25 1.041 1.897 0.005 2.943 26 0.991 2.134 0.015 3.140 27 1.137 1.570 0.000 2.707 28 1.003 2.203 0.009 3.215 29 1.035 2.137 0.022 3.194 30 1.039 1.955 0.013 3.007 31 0.161 0.002 0.000 0.163 32 0.152 0.002 0.000 0.154 33 0.096 0.001 0.000 0.097 34 0.161 0.002 0.000 0.163 35 0.158 0.002 0.000 0.160 36 0.161 0.002 0.000 0.164 37 0.154 0.002 0.000 0.155 38 0.152 0.002 0.000 0.154 39 0.156 0.002 0.000 0.158 40 0.122 0.003 0.000 0.125 41 0.142 0.005 0.000 0.146 42 0.184 0.001 0.000 0.186 43 0.162 0.001 0.000 0.163 44 0.085 0.000 0.000 0.085 45 0.102 0.000 0.000 0.102 46 0.143 0.001 0.000 0.144 47 0.136 0.001 0.000 0.136 48 0.166 0.004 0.000 0.171 49 0.132 0.002 0.000 0.134 50 0.100 0.000 0.000 0.100 51 0.096 0.000 0.000 0.096 52 0.295 0.003 0.000 0.298 53 0.156 0.002 0.000 0.158 54 0.084 0.000 0.000 0.084 55 0.100 0.000 0.000 0.100 56 0.101 0.000 0.000 0.101 57 0.097 0.000 0.000 0.097 58 0.154 0.002 0.000 0.156 59 0.155 0.002 0.000 0.157 60 0.156 0.002 0.000 0.158 61 0.154 0.006 0.000 0.160 62 0.168 0.007 0.001 0.176 63 0.128 0.000 0.000 0.128 64 0.146 0.001 0.000 0.147 65 0.144 0.001 0.000 0.145 66 0.136 0.000 0.000 0.137 67 0.119 0.000 0.000 0.119 68 0.125 0.000 0.000 0.126 69 0.134 0.002 0.000 0.136 70 0.260 0.011 0.001 0.272 71 0.152 0.003 0.000 0.155 72 0.120 0.001 0.000 0.121 -------------------------------------------------- tot 34.08 50.99 2.26 87.34 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 936.529 User time (sec): 827.092 System time (sec): 109.438 Elapsed time (sec): 938.228 Maximum memory used (kb): 1343664. Average memory used (kb): N/A Minor page faults: 464374 Major page faults: 0 Voluntary context switches: 15927