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 02:24:00 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71 30 0.616 0.256 0.344- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205082390 0.528746170 0.309816420 0.257054160 0.398564170 0.261046350 0.126844090 0.457474170 0.211108210 0.655109710 0.637122320 0.502809730 0.558551370 0.579417860 0.504157410 0.605160610 0.774237560 0.502739990 0.259020470 0.491746900 0.268065740 0.158366040 0.537196300 0.228870110 0.350492590 0.540911820 0.344108260 0.439656510 0.476404340 0.344802950 0.364882400 0.423829950 0.468511000 0.615622740 0.573261630 0.454981440 0.652705750 0.723744780 0.457951990 0.645990170 0.420695330 0.451387240 0.581057770 0.319336090 0.380928820 0.575975220 0.365149580 0.576128000 0.271611190 0.524790570 0.170247270 0.299042920 0.511980730 0.338956860 0.182854430 0.562954030 0.134529590 0.123050220 0.598369830 0.255842130 0.613245410 0.581582250 0.345339270 0.635364110 0.498554370 0.479202450 0.648423430 0.713011440 0.347516830 0.700343160 0.765171350 0.473556810 0.385244350 0.478046420 0.385757700 0.335711450 0.461575700 0.553944150 0.461634330 0.556116110 0.350930450 0.600626320 0.368395300 0.469185430 0.611111550 0.383912680 0.662573660 0.616032730 0.256481570 0.343505790 0.193482350 0.500107020 0.368298950 0.212953510 0.579583100 0.333972470 0.246115340 0.544946250 0.139441720 0.251894690 0.375524910 0.326843410 0.288763540 0.379515870 0.234291380 0.230281220 0.381475360 0.216331650 0.100338330 0.463700390 0.161032240 0.111301280 0.439746250 0.273288640 0.149259850 0.417679730 0.187489040 0.164377520 0.586134550 0.091380940 0.094670800 0.585968330 0.281886030 0.366892840 0.560941390 0.254232590 0.349359850 0.599804900 0.405176230 0.463664020 0.424023690 0.397385460 0.441769010 0.459079240 0.248002620 0.333422580 0.374703120 0.428253970 0.404348910 0.389551720 0.507799190 0.304091660 0.478078860 0.542933840 0.351691130 0.492039240 0.597901950 0.484522520 0.571089450 0.305036340 0.467417810 0.578357710 0.410837540 0.650990380 0.638644380 0.575884230 0.689191290 0.618389900 0.490349220 0.625623260 0.623893910 0.323457270 0.558643930 0.569511140 0.576332960 0.536541220 0.542405860 0.472328710 0.544082800 0.629349630 0.493185160 0.604404620 0.824654290 0.473296860 0.607204110 0.779771490 0.575684440 0.573099830 0.750085900 0.487532260 0.656476180 0.750370850 0.309549020 0.700700170 0.800190110 0.518261500 0.657450420 0.415594450 0.354567760 0.685107970 0.400298810 0.506129340 0.539300430 0.287344220 0.413777980 0.572887090 0.362118550 0.301395000 0.538692060 0.414498880 0.582223680 0.558751230 0.295657540 0.587660210 0.617678980 0.432466160 0.677794500 0.638137810 0.354855550 0.676024410 0.640659350 0.267632500 0.299276260 0.625568420 0.218736420 0.384779060 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) 0.20508239 0.52874617 0.30981642 0.25705416 0.39856417 0.26104635 0.12684409 0.45747417 0.21110821 0.65510971 0.63712232 0.50280973 0.55855137 0.57941786 0.50415741 0.60516061 0.77423756 0.50273999 0.25902047 0.49174690 0.26806574 0.15836604 0.53719630 0.22887011 0.35049259 0.54091182 0.34410826 0.43965651 0.47640434 0.34480295 0.36488240 0.42382995 0.46851100 0.61562274 0.57326163 0.45498144 0.65270575 0.72374478 0.45795199 0.64599017 0.42069533 0.45138724 0.58105777 0.31933609 0.38092882 0.57597522 0.36514958 0.57612800 0.27161119 0.52479057 0.17024727 0.29904292 0.51198073 0.33895686 0.18285443 0.56295403 0.13452959 0.12305022 0.59836983 0.25584213 0.61324541 0.58158225 0.34533927 0.63536411 0.49855437 0.47920245 0.64842343 0.71301144 0.34751683 0.70034316 0.76517135 0.47355681 0.38524435 0.47804642 0.38575770 0.33571145 0.46157570 0.55394415 0.46163433 0.55611611 0.35093045 0.60062632 0.36839530 0.46918543 0.61111155 0.38391268 0.66257366 0.61603273 0.25648157 0.34350579 0.19348235 0.50010702 0.36829895 0.21295351 0.57958310 0.33397247 0.24611534 0.54494625 0.13944172 0.25189469 0.37552491 0.32684341 0.28876354 0.37951587 0.23429138 0.23028122 0.38147536 0.21633165 0.10033833 0.46370039 0.16103224 0.11130128 0.43974625 0.27328864 0.14925985 0.41767973 0.18748904 0.16437752 0.58613455 0.09138094 0.09467080 0.58596833 0.28188603 0.36689284 0.56094139 0.25423259 0.34935985 0.59980490 0.40517623 0.46366402 0.42402369 0.39738546 0.44176901 0.45907924 0.24800262 0.33342258 0.37470312 0.42825397 0.40434891 0.38955172 0.50779919 0.30409166 0.47807886 0.54293384 0.35169113 0.49203924 0.59790195 0.48452252 0.57108945 0.30503634 0.46741781 0.57835771 0.41083754 0.65099038 0.63864438 0.57588423 0.68919129 0.61838990 0.49034922 0.62562326 0.62389391 0.32345727 0.55864393 0.56951114 0.57633296 0.53654122 0.54240586 0.47232871 0.54408280 0.62934963 0.49318516 0.60440462 0.82465429 0.47329686 0.60720411 0.77977149 0.57568444 0.57309983 0.75008590 0.48753226 0.65647618 0.75037085 0.30954902 0.70070017 0.80019011 0.51826150 0.65745042 0.41559445 0.35456776 0.68510797 0.40029881 0.50612934 0.53930043 0.28734422 0.41377798 0.57288709 0.36211855 0.30139500 0.53869206 0.41449888 0.58222368 0.55875123 0.29565754 0.58766021 0.61767898 0.43246616 0.67779450 0.63813781 0.35485555 0.67602441 0.64065935 0.26763250 0.29927626 0.62556842 0.21873642 0.38477906 position of ions in cartesian coordinates (Angst): 6.15247170 10.57492340 4.64724630 7.71162480 7.97128340 3.91569525 3.80532270 9.14948340 3.16662315 19.65329130 12.74244640 7.54214595 16.75654110 11.58835720 7.56236115 18.15481830 15.48475120 7.54109985 7.77061410 9.83493800 4.02098610 4.75098120 10.74392600 3.43305165 10.51477770 10.81823640 5.16162390 13.18969530 9.52808680 5.17204425 10.94647200 8.47659900 7.02766500 18.46868220 11.46523260 6.82472160 19.58117250 14.47489560 6.86927985 19.37970510 8.41390660 6.77080860 17.43173310 6.38672180 5.71393230 17.27925660 7.30299160 8.64192000 8.14833570 10.49581140 2.55370905 8.97128760 10.23961460 5.08435290 5.48563290 11.25908060 2.01794385 3.69150660 11.96739660 3.83763195 18.39736230 11.63164500 5.18008905 19.06092330 9.97108740 7.18803675 19.45270290 14.26022880 5.21275245 21.01029480 15.30342700 7.10335215 11.55733050 9.56092840 5.78636550 10.07134350 9.23151400 8.30916225 13.84902990 11.12232220 5.26395675 18.01878960 7.36790600 7.03778145 18.33334650 7.67825360 9.93860490 18.48098190 5.12963140 5.15258685 5.80447050 10.00214040 5.52448425 6.38860530 11.59166200 5.00958705 7.38346020 10.89892500 2.09162580 7.55684070 7.51049820 4.90265115 8.66290620 7.59031740 3.51437070 6.90843660 7.62950720 3.24497475 3.01014990 9.27400780 2.41548360 3.33903840 8.79492500 4.09932960 4.47779550 8.35359460 2.81233560 4.93132560 11.72269100 1.37071410 2.84012400 11.71936660 4.22829045 11.00678520 11.21882780 3.81348885 10.48079550 11.99609800 6.07764345 13.90992060 8.48047380 5.96078190 13.25307030 9.18158480 3.72003930 10.00267740 7.49406240 6.42380955 12.13046730 7.79103440 7.61698785 9.12274980 9.56157720 8.14400760 10.55073390 9.84078480 8.96852925 14.53567560 11.42178900 4.57554510 14.02253430 11.56715420 6.16256310 19.52971140 12.77288760 8.63826345 20.67573870 12.36779800 7.35523830 18.76869780 12.47787820 4.85185905 16.75931790 11.39022280 8.64499440 16.09623660 10.84811720 7.08493065 16.32248400 12.58699260 7.39777740 18.13213860 16.49308580 7.09945290 18.21612330 15.59542980 8.63526660 17.19299490 15.00171800 7.31298390 19.69428540 15.00741700 4.64323530 21.02100510 16.00380220 7.77392250 19.72351260 8.31188900 5.31851640 20.55323910 8.00597620 7.59194010 16.17901290 5.74688440 6.20666970 17.18661270 7.24237100 4.52092500 16.16076180 8.28997760 8.73335520 16.76253690 5.91315080 8.81490315 18.53036940 8.64932320 10.16691750 19.14413430 7.09711100 10.14036615 19.21978050 5.35265000 4.48914390 18.76705260 4.37472840 5.77168590 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2393 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448085E+04 (-0.4419363E+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 = 13993.16453183 -Hartree energ DENC = -19511.52026625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78180060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00691611 eigenvalues EBANDS = -1103.19756134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.08537314 eV energy without entropy = 1448.07845703 energy(sigma->0) = 1448.08306777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223619E+04 (-0.1147039E+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 = 13993.16453183 -Hartree energ DENC = -19511.52026625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78180060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05571859 eigenvalues EBANDS = -2326.86499484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46674212 eV energy without entropy = 224.41102353 energy(sigma->0) = 224.44816926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873110E+03 (-0.5841635E+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 = 13993.16453183 -Hartree energ DENC = -19511.52026625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78180060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03432335 eigenvalues EBANDS = -2914.15460473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.84426301 eV energy without entropy = -362.87858636 energy(sigma->0) = -362.85570413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061811E+02 (-0.7037980E+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 = 13993.16453183 -Hartree energ DENC = -19511.52026625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78180060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03911966 eigenvalues EBANDS = -2984.77751120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46237317 eV energy without entropy = -433.50149283 energy(sigma->0) = -433.47541305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583819E+01 (-0.1581207E+01) number of electron 184.0000038 magnetization augmentation part 8.2860072 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -19511.52026625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78180060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931480 eigenvalues EBANDS = -2986.36152549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04619232 eV energy without entropy = -435.08550712 energy(sigma->0) = -435.05929726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595746E+02 (-0.1480264E+02) number of electron 184.0000033 magnetization augmentation part 6.3920335 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -19940.26252078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09040580 PAW double counting = 10124.08124236 -9978.59086059 entropy T*S EENTRO = 0.04761809 eigenvalues EBANDS = -2531.86085756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08873525 eV energy without entropy = -389.13635334 energy(sigma->0) = -389.10460795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466655E+01 (-0.1360584E+01) number of electron 184.0000033 magnetization augmentation part 6.1006190 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20083.12307216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30093869 PAW double counting = 15018.25354041 -14873.48482863 entropy T*S EENTRO = 0.02621030 eigenvalues EBANDS = -2393.00110651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62208047 eV energy without entropy = -385.64829077 energy(sigma->0) = -385.63081724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477577E+01 (-0.2138967E+00) number of electron 184.0000034 magnetization augmentation part 6.1963680 magnetization Broyden mixing: rms(total) = 0.43277E+00 rms(broyden)= 0.43269E+00 rms(prec ) = 0.45226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 2.2728 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20156.48385997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29419511 PAW double counting = 17242.25579465 -17097.69815514 entropy T*S EENTRO = 0.03812109 eigenvalues EBANDS = -2321.95683690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14450373 eV energy without entropy = -384.18262482 energy(sigma->0) = -384.15721076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5394015E+00 (-0.1705652E+00) number of electron 184.0000033 magnetization augmentation part 6.1682783 magnetization Broyden mixing: rms(total) = 0.13688E+00 rms(broyden)= 0.13672E+00 rms(prec ) = 0.15534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 2.2867 1.0954 0.9259 0.9259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20239.19894719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49019192 PAW double counting = 18928.87682175 -18784.62765858 entropy T*S EENTRO = 0.02303907 eigenvalues EBANDS = -2242.57478666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60510227 eV energy without entropy = -383.62814134 energy(sigma->0) = -383.61278196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7097416E-01 (-0.2760154E-01) number of electron 184.0000032 magnetization augmentation part 6.1604797 magnetization Broyden mixing: rms(total) = 0.10396E+00 rms(broyden)= 0.10378E+00 rms(prec ) = 0.12091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 2.3090 1.0924 1.0313 0.7712 0.7712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20255.43809712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90573668 PAW double counting = 18985.86881625 -18841.58855908 entropy T*S EENTRO = 0.03418090 eigenvalues EBANDS = -2226.72244316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53412811 eV energy without entropy = -383.56830901 energy(sigma->0) = -383.54552175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1979528E-01 (-0.2945041E-01) number of electron 184.0000033 magnetization augmentation part 6.1557816 magnetization Broyden mixing: rms(total) = 0.97994E-01 rms(broyden)= 0.97801E-01 rms(prec ) = 0.11541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 2.2460 1.3375 1.1009 1.1009 0.9069 0.3856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20264.72045269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12124729 PAW double counting = 19012.59983938 -18868.29567209 entropy T*S EENTRO = 0.03767889 eigenvalues EBANDS = -2217.66321105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51433284 eV energy without entropy = -383.55201173 energy(sigma->0) = -383.52689247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2562589E-01 (-0.2319297E-01) number of electron 184.0000034 magnetization augmentation part 6.1596680 magnetization Broyden mixing: rms(total) = 0.92721E-01 rms(broyden)= 0.92459E-01 rms(prec ) = 0.10607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 2.1044 1.8288 1.0618 1.0618 0.7332 0.7332 0.3373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20279.54418210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34854054 PAW double counting = 18995.59600927 -18851.23411711 entropy T*S EENTRO = 0.04316392 eigenvalues EBANDS = -2203.10435890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48870695 eV energy without entropy = -383.53187087 energy(sigma->0) = -383.50309492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1786240E-01 (-0.1645593E-01) number of electron 184.0000032 magnetization augmentation part 6.1545660 magnetization Broyden mixing: rms(total) = 0.63976E-01 rms(broyden)= 0.63691E-01 rms(prec ) = 0.76671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 2.1306 2.1306 1.0915 1.0915 0.7481 0.7481 0.4478 0.4478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20288.76253350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52119716 PAW double counting = 18987.65969657 -18843.27756788 entropy T*S EENTRO = 0.04290548 eigenvalues EBANDS = -2194.06077979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47084454 eV energy without entropy = -383.51375003 energy(sigma->0) = -383.48514637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1148313E-01 (-0.2135326E-02) number of electron 184.0000033 magnetization augmentation part 6.1528260 magnetization Broyden mixing: rms(total) = 0.31222E-01 rms(broyden)= 0.31072E-01 rms(prec ) = 0.42467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 2.6302 2.6302 1.1053 1.1053 0.8950 0.8950 0.8561 0.4114 0.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20300.86292293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72077518 PAW double counting = 18980.29866592 -18835.88967610 entropy T*S EENTRO = 0.04012569 eigenvalues EBANDS = -2182.17256661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45936142 eV energy without entropy = -383.49948711 energy(sigma->0) = -383.47273665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2458088E-02 (-0.1489932E-02) number of electron 184.0000033 magnetization augmentation part 6.1507588 magnetization Broyden mixing: rms(total) = 0.18836E-01 rms(broyden)= 0.18801E-01 rms(prec ) = 0.26303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 2.9452 2.5965 1.1352 1.1352 1.0472 0.9151 0.9151 0.5614 0.4279 0.4279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20320.20270922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99962289 PAW double counting = 18954.92876039 -18810.48181546 entropy T*S EENTRO = 0.03923331 eigenvalues EBANDS = -2163.14623267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45690333 eV energy without entropy = -383.49613664 energy(sigma->0) = -383.46998110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5358895E-02 (-0.5598686E-03) number of electron 184.0000033 magnetization augmentation part 6.1495521 magnetization Broyden mixing: rms(total) = 0.19787E-01 rms(broyden)= 0.19773E-01 rms(prec ) = 0.24998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 3.3986 2.5295 0.9976 0.9976 1.1392 1.1392 0.9974 0.7412 0.7412 0.4156 0.4156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20327.11825380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07343202 PAW double counting = 18943.34381995 -18798.89117695 entropy T*S EENTRO = 0.03966527 eigenvalues EBANDS = -2156.31598614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46226222 eV energy without entropy = -383.50192749 energy(sigma->0) = -383.47548398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8223937E-02 (-0.2653048E-03) number of electron 184.0000033 magnetization augmentation part 6.1488425 magnetization Broyden mixing: rms(total) = 0.13007E-01 rms(broyden)= 0.12966E-01 rms(prec ) = 0.17105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 3.8376 2.4647 1.2979 1.1989 1.1989 1.0866 1.0866 0.8234 0.8234 0.6183 0.4199 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20334.75222138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13155484 PAW double counting = 18926.82176207 -18782.36016069 entropy T*S EENTRO = 0.03948444 eigenvalues EBANDS = -2148.75714287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47048616 eV energy without entropy = -383.50997060 energy(sigma->0) = -383.48364764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9110953E-02 (-0.1970711E-03) number of electron 184.0000033 magnetization augmentation part 6.1486589 magnetization Broyden mixing: rms(total) = 0.76214E-02 rms(broyden)= 0.75924E-02 rms(prec ) = 0.10377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 4.4772 2.4894 2.2227 1.2658 1.0361 1.0361 1.0466 1.0466 0.8680 0.8680 0.6095 0.4200 0.4200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20340.70549810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17317222 PAW double counting = 18921.98926415 -18777.52688851 entropy T*S EENTRO = 0.03950601 eigenvalues EBANDS = -2142.85539031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47959711 eV energy without entropy = -383.51910313 energy(sigma->0) = -383.49276578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1130082E-01 (-0.1608040E-03) number of electron 184.0000033 magnetization augmentation part 6.1483909 magnetization Broyden mixing: rms(total) = 0.66309E-02 rms(broyden)= 0.66201E-02 rms(prec ) = 0.81361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 5.8210 2.7467 2.4176 1.1103 1.1103 1.2580 1.1096 1.1096 0.8517 0.8517 0.7975 0.6227 0.4202 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20346.04819221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18911321 PAW double counting = 18919.21023679 -18774.74853246 entropy T*S EENTRO = 0.03930455 eigenvalues EBANDS = -2137.53906523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49089794 eV energy without entropy = -383.53020248 energy(sigma->0) = -383.50399945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6570196E-02 (-0.9531184E-04) number of electron 184.0000033 magnetization augmentation part 6.1484238 magnetization Broyden mixing: rms(total) = 0.64272E-02 rms(broyden)= 0.64094E-02 rms(prec ) = 0.72019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 5.9325 2.8125 2.4991 1.1803 1.1737 1.1737 1.0603 1.0603 0.8911 0.8911 0.7858 0.7858 0.4202 0.4202 0.5622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20348.76355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19559202 PAW double counting = 18919.13538330 -18774.67315402 entropy T*S EENTRO = 0.03933064 eigenvalues EBANDS = -2134.83730699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49746813 eV energy without entropy = -383.53679877 energy(sigma->0) = -383.51057835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4049473E-02 (-0.2016819E-04) number of electron 184.0000033 magnetization augmentation part 6.1483770 magnetization Broyden mixing: rms(total) = 0.42479E-02 rms(broyden)= 0.42436E-02 rms(prec ) = 0.48669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 6.4035 3.0966 2.5034 1.6047 1.6047 1.0405 1.0405 1.1804 0.9258 0.9258 0.8332 0.8332 0.8384 0.4202 0.4202 0.6090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20349.28673647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19241449 PAW double counting = 18924.65156372 -18780.18972700 entropy T*S EENTRO = 0.03924342 eigenvalues EBANDS = -2134.31451320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50151761 eV energy without entropy = -383.54076103 energy(sigma->0) = -383.51459875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4981280E-02 (-0.5065350E-04) number of electron 184.0000033 magnetization augmentation part 6.1485731 magnetization Broyden mixing: rms(total) = 0.34538E-02 rms(broyden)= 0.34456E-02 rms(prec ) = 0.38262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 6.9371 3.1785 2.4049 1.6853 1.4476 1.1079 1.1079 1.1977 0.8997 0.8997 0.8320 0.8320 0.8379 0.8379 0.4202 0.4202 0.5989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20349.92216551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18377371 PAW double counting = 18930.11759620 -18785.65435103 entropy T*S EENTRO = 0.03918512 eigenvalues EBANDS = -2133.67677479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50649889 eV energy without entropy = -383.54568400 energy(sigma->0) = -383.51956059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7988111E-03 (-0.4051617E-05) number of electron 184.0000033 magnetization augmentation part 6.1484934 magnetization Broyden mixing: rms(total) = 0.27649E-02 rms(broyden)= 0.27639E-02 rms(prec ) = 0.30583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 7.1926 3.2090 2.1639 2.1639 1.3063 1.3063 1.1493 1.1493 1.0251 1.0251 0.8824 0.8824 0.8471 0.8040 0.8040 0.5998 0.4202 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.08997255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18246893 PAW double counting = 18929.37573714 -18784.91206345 entropy T*S EENTRO = 0.03918260 eigenvalues EBANDS = -2133.50888779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50729770 eV energy without entropy = -383.54648030 energy(sigma->0) = -383.52035856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1014042E-02 (-0.7065266E-05) number of electron 184.0000033 magnetization augmentation part 6.1483591 magnetization Broyden mixing: rms(total) = 0.12026E-02 rms(broyden)= 0.11980E-02 rms(prec ) = 0.14592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 7.5815 3.9628 2.3827 2.3827 1.4313 1.0340 1.0340 1.1065 1.1065 1.1383 1.1383 0.9024 0.9024 0.8525 0.8186 0.8186 0.4202 0.4202 0.6011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.16563538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17988753 PAW double counting = 18928.56322864 -18784.09922447 entropy T*S EENTRO = 0.03916257 eigenvalues EBANDS = -2133.43196806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50831174 eV energy without entropy = -383.54747431 energy(sigma->0) = -383.52136593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1363764E-02 (-0.5278451E-05) number of electron 184.0000033 magnetization augmentation part 6.1482951 magnetization Broyden mixing: rms(total) = 0.95368E-03 rms(broyden)= 0.95241E-03 rms(prec ) = 0.11077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 7.9728 4.2348 2.5462 2.5462 1.4087 1.4087 1.0340 1.0340 0.9890 0.9890 1.0846 1.0846 1.0948 0.8479 0.8479 0.8688 0.8688 0.4202 0.4202 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.27352580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17722450 PAW double counting = 18929.73965488 -18785.27585460 entropy T*S EENTRO = 0.03914307 eigenvalues EBANDS = -2133.32255498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50967550 eV energy without entropy = -383.54881858 energy(sigma->0) = -383.52272319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5911367E-03 (-0.2052478E-05) number of electron 184.0000033 magnetization augmentation part 6.1482948 magnetization Broyden mixing: rms(total) = 0.54769E-03 rms(broyden)= 0.54717E-03 rms(prec ) = 0.64649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 8.1758 4.8952 2.5656 2.5656 1.7304 1.7304 1.0160 1.0160 1.0527 1.0527 1.1453 1.1013 1.1013 0.8783 0.8783 0.8262 0.8262 0.8390 0.4202 0.4202 0.6005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.34704988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17708326 PAW double counting = 18929.05711830 -18784.59325030 entropy T*S EENTRO = 0.03913293 eigenvalues EBANDS = -2133.24953838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51026664 eV energy without entropy = -383.54939957 energy(sigma->0) = -383.52331095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3028679E-03 (-0.9119425E-06) number of electron 184.0000033 magnetization augmentation part 6.1482753 magnetization Broyden mixing: rms(total) = 0.20435E-03 rms(broyden)= 0.20211E-03 rms(prec ) = 0.27846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 8.3950 5.2558 2.7997 2.5763 1.8756 1.8756 1.0335 1.0335 1.0691 1.0691 1.2200 1.2200 0.4202 0.4202 0.8909 0.8909 1.0243 1.0243 0.8282 0.8282 0.8626 0.6004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.35896374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17650655 PAW double counting = 18928.69458255 -18784.23093275 entropy T*S EENTRO = 0.03913533 eigenvalues EBANDS = -2133.23713488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51056951 eV energy without entropy = -383.54970484 energy(sigma->0) = -383.52361462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1775416E-03 (-0.7408752E-06) number of electron 184.0000033 magnetization augmentation part 6.1482718 magnetization Broyden mixing: rms(total) = 0.26988E-03 rms(broyden)= 0.26964E-03 rms(prec ) = 0.29835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 8.5721 5.6075 3.0960 2.5905 1.7642 1.7642 1.4799 1.4799 1.0129 1.0129 1.0601 1.0601 0.4202 0.4202 1.0654 1.0654 0.8903 0.8903 0.8314 0.8314 0.8739 0.8739 0.6004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.38781255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17671545 PAW double counting = 18928.07510551 -18783.61150087 entropy T*S EENTRO = 0.03913202 eigenvalues EBANDS = -2133.20862404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51074705 eV energy without entropy = -383.54987907 energy(sigma->0) = -383.52379106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5232576E-04 (-0.2061718E-06) number of electron 184.0000033 magnetization augmentation part 6.1482708 magnetization Broyden mixing: rms(total) = 0.24016E-03 rms(broyden)= 0.24009E-03 rms(prec ) = 0.26282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7681 8.6862 6.0741 3.6572 2.4627 2.1574 2.1574 1.6300 1.0283 1.0283 1.0708 1.0708 1.3425 0.4202 0.4202 1.1662 1.1662 0.8907 0.8907 0.9994 0.9994 0.8339 0.8339 0.8486 0.6004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.39370760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17654736 PAW double counting = 18928.03809420 -18783.57448710 entropy T*S EENTRO = 0.03912634 eigenvalues EBANDS = -2133.20261000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51079937 eV energy without entropy = -383.54992571 energy(sigma->0) = -383.52384149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5583427E-04 (-0.3608743E-06) number of electron 184.0000033 magnetization augmentation part 6.1483001 magnetization Broyden mixing: rms(total) = 0.13519E-03 rms(broyden)= 0.13487E-03 rms(prec ) = 0.14411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7408 8.7440 6.2152 3.7082 2.5515 2.5515 1.7635 1.7635 1.0266 1.0266 1.2217 1.2217 1.0673 1.0673 0.4202 0.4202 1.0680 1.0680 1.0255 0.8919 0.8919 0.8292 0.8292 0.8389 0.6004 0.7084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.40822727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17664730 PAW double counting = 18928.24943339 -18783.78584994 entropy T*S EENTRO = 0.03911914 eigenvalues EBANDS = -2133.18821525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51085521 eV energy without entropy = -383.54997435 energy(sigma->0) = -383.52389492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4237310E-05 (-0.1052672E-06) number of electron 184.0000033 magnetization augmentation part 6.1483001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16453183 -Hartree energ DENC = -20350.40984961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17667912 PAW double counting = 18928.26761348 -18783.80405238 entropy T*S EENTRO = 0.03911997 eigenvalues EBANDS = -2133.18660745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51085945 eV energy without entropy = -383.54997942 energy(sigma->0) = -383.52389944 -------------------------------------------------------------------------------------------------------- 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 -57.5714 2 -57.4039 3 -57.9586 4 -57.6654 5 -57.5794 6 -58.0321 7 -93.0490 8 -93.5116 9 -93.0130 10 -92.7441 11 -92.7316 12 -93.1922 13 -93.5875 14 -93.1586 15 -92.7951 16 -92.8998 17 -79.3527 18 -79.6864 19 -80.4178 20 -80.2373 21 -79.5139 22 -79.8414 23 -80.5136 24 -80.2999 25 -71.9224 26 -72.1742 27 -72.1935 28 -71.9461 29 -72.4469 30 -72.2464 31 -41.6857 32 -41.5920 33 -43.3976 34 -41.2008 35 -41.1569 36 -41.2616 37 -41.7565 38 -41.7911 39 -41.7260 40 -44.7430 41 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0.144E-03 -.778E-04 0.385E+02 -.316E+01 -.269E+02 -.408E+02 0.515E+01 0.271E+02 0.232E+01 -.201E+01 -.178E+00 -.904E-04 0.493E-04 0.465E-04 0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.594E+02 0.251E+02 0.111E+01 0.286E+01 -.370E+00 -.522E-04 0.115E-04 0.600E-04 -.277E+02 -.580E+02 -.550E+02 0.290E+02 0.649E+02 0.568E+02 -.133E+01 -.688E+01 -.170E+01 -.157E-04 0.441E-04 0.551E-04 -.752E+02 0.570E+02 -.449E+02 0.808E+02 -.611E+02 0.464E+02 -.568E+01 0.413E+01 -.151E+01 0.110E-04 0.920E-05 0.368E-04 -.698E+02 0.114E+02 0.646E+02 0.750E+02 -.983E+01 -.694E+02 -.514E+01 -.154E+01 0.476E+01 0.142E-03 0.954E-04 -.125E-03 -.347E+02 0.829E+02 -.332E+02 0.366E+02 -.883E+02 0.375E+02 -.194E+01 0.538E+01 -.432E+01 0.402E-04 -.106E-03 0.146E-03 ----------------------------------------------------------------------------------------------- 0.392E+02 -.587E+02 -.327E+02 -.107E-12 0.341E-12 -.206E-12 -.392E+02 0.586E+02 0.327E+02 -.673E-04 0.172E-02 0.904E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15247 10.57492 4.64725 0.002969 0.000713 0.004327 7.71162 7.97128 3.91570 -0.011049 -0.002445 0.002149 3.80532 9.14948 3.16662 -0.004903 0.001025 -0.001592 19.65329 12.74245 7.54215 0.007715 -0.010205 -0.006176 16.75654 11.58836 7.56236 0.000760 -0.010990 0.018731 18.15482 15.48475 7.54110 0.001560 0.005362 0.000557 7.77061 9.83494 4.02099 0.005885 -0.005846 0.011426 4.75098 10.74393 3.43305 0.008175 0.006402 0.000414 10.51478 10.81824 5.16162 0.043457 0.022852 0.012252 13.18970 9.52809 5.17204 -0.015123 0.019085 -0.012825 10.94647 8.47660 7.02766 0.009551 0.029268 0.017960 18.46868 11.46523 6.82472 -0.008404 0.028886 -0.005119 19.58117 14.47490 6.86928 0.027020 0.029555 0.023278 19.37971 8.41391 6.77081 -0.071396 -0.027629 -0.086247 17.43173 6.38672 5.71393 0.057670 -0.154683 -0.089172 17.27926 7.30299 8.64192 -0.212848 -0.088666 -0.448711 8.14834 10.49581 2.55371 0.001957 -0.001135 -0.016439 8.97129 10.23961 5.08435 -0.042441 -0.011866 -0.010430 5.48563 11.25908 2.01794 -0.004733 -0.005115 0.004830 3.69151 11.96740 3.83763 0.002778 -0.001856 0.001419 18.39736 11.63164 5.18009 -0.002027 0.004662 0.008025 19.06092 9.97109 7.18804 0.015665 -0.013338 0.024886 19.45270 14.26023 5.21275 -0.006655 -0.013873 -0.011821 21.01029 15.30343 7.10335 -0.015949 0.010962 0.009938 11.55733 9.56093 5.78637 0.014218 -0.004334 -0.002554 10.07134 9.23151 8.30916 -0.011486 -0.006989 -0.003021 13.84903 11.12232 5.26396 -0.012333 -0.001906 0.008295 18.01879 7.36791 7.03778 0.031902 0.110551 0.300399 18.33335 7.67825 9.93860 0.234360 0.056371 0.175172 18.48098 5.12963 5.15259 -0.058025 0.068734 -0.009998 5.80447 10.00214 5.52448 0.002115 0.008128 -0.004437 6.38861 11.59166 5.00959 -0.002661 -0.003686 -0.004083 7.38346 10.89893 2.09163 0.001820 -0.002795 0.000910 7.55684 7.51050 4.90265 -0.003596 -0.002858 0.006482 8.66291 7.59032 3.51437 0.005507 -0.001893 -0.001526 6.90844 7.62951 3.24497 -0.000545 0.002752 0.000518 3.01015 9.27401 2.41548 0.000214 0.000220 0.000571 3.33904 8.79492 4.09933 -0.004135 -0.000556 0.000127 4.47780 8.35359 2.81234 -0.002602 -0.000969 0.000552 4.93133 11.72269 1.37071 -0.008365 0.004612 -0.004565 2.84012 11.71937 4.22829 -0.004747 -0.003281 0.004571 11.00679 11.21883 3.81349 -0.002301 0.001627 0.005578 10.48080 11.99610 6.07764 -0.003287 -0.008302 -0.006058 13.90992 8.48047 5.96078 0.001430 -0.014189 0.001589 13.25307 9.18158 3.72004 0.000443 -0.004018 0.003462 10.00268 7.49406 6.42381 -0.008069 -0.013552 -0.006868 12.13047 7.79103 7.61699 0.000277 -0.000073 -0.002711 9.12275 9.56158 8.14401 0.011526 -0.007907 -0.003164 10.55073 9.84078 8.96853 -0.003582 0.001027 -0.003711 14.53568 11.42179 4.57555 0.013045 -0.003495 -0.013564 14.02253 11.56715 6.16256 -0.008005 -0.005797 -0.010485 19.52971 12.77289 8.63826 0.002265 0.003807 0.005291 20.67574 12.36780 7.35524 -0.000468 0.007834 -0.002331 18.76870 12.47788 4.85186 -0.005632 -0.007653 0.004294 16.75932 11.39022 8.64499 0.001449 0.008258 -0.004481 16.09624 10.84812 7.08493 0.007014 0.000673 0.009816 16.32248 12.58699 7.39778 0.001650 -0.005279 0.002785 18.13214 16.49309 7.09945 0.001379 -0.001097 0.001962 18.21612 15.59543 8.63527 0.001633 0.002302 -0.002801 17.19299 15.00172 7.31298 -0.008975 -0.000317 0.001290 19.69429 15.00742 4.64324 0.004186 0.007739 -0.006258 21.02101 16.00380 7.77392 -0.003235 -0.017337 -0.018117 19.72351 8.31189 5.31852 0.012180 0.007194 0.017029 20.55324 8.00598 7.59194 0.028426 -0.003445 0.032187 16.17901 5.74688 6.20667 -0.014396 0.006063 0.012213 17.18661 7.24237 4.52092 -0.003735 0.020543 -0.017421 16.16076 8.28998 8.73336 0.030523 -0.018576 0.025621 16.76254 5.91315 8.81490 0.022677 0.017005 0.026146 18.53037 8.64932 10.16692 -0.018492 0.017596 0.014582 19.14413 7.09711 10.14037 -0.018233 -0.006410 0.007561 19.21978 5.35265 4.48914 -0.013921 -0.009262 0.013294 18.76705 4.37473 5.77169 0.000955 -0.008181 -0.005803 ----------------------------------------------------------------------------------- total drift: -0.015127 -0.021507 0.014937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5108594463 eV energy without entropy= -383.5499794188 energy(sigma->0) = -383.52389944 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.905 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.174 26 0.963 2.234 0.014 3.211 27 0.964 2.236 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.240 0.014 3.217 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 698.973 User time (sec): 631.909 System time (sec): 67.065 Elapsed time (sec): 701.733 Maximum memory used (kb): 1292420. Average memory used (kb): N/A Minor page faults: 368540 Major page faults: 0 Voluntary context switches: 12586