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 04:14:19 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.610 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.658- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.469 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.573- 5 1.10 56 0.534 0.543 0.469- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.49 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.380- 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) 0.207750670 0.528220520 0.314041970 0.259628550 0.397988390 0.265336410 0.129458690 0.457030480 0.215287660 0.652609680 0.637706310 0.498584860 0.556184120 0.579921630 0.500452520 0.602564620 0.774729680 0.498446220 0.261638880 0.491160460 0.272192450 0.161058370 0.536699460 0.233078500 0.353109850 0.540471430 0.348412710 0.442152490 0.475885290 0.348727460 0.367441520 0.423319610 0.472798580 0.613149810 0.573866160 0.450899090 0.650188020 0.724329020 0.453714660 0.643336870 0.421177410 0.447151650 0.578419110 0.319717150 0.376674130 0.573213580 0.365554960 0.571510280 0.274173070 0.524046290 0.174217540 0.301629170 0.511509130 0.343075970 0.185526900 0.562552550 0.138777420 0.125737210 0.597833570 0.260168630 0.610480570 0.582164370 0.341245760 0.632889670 0.499111990 0.475003580 0.646077410 0.713415350 0.343216780 0.697777840 0.765706520 0.469434230 0.387820770 0.477517660 0.390045920 0.338290740 0.461084750 0.558196450 0.463861220 0.555801100 0.354475060 0.598008010 0.369018830 0.465397370 0.608505960 0.384416990 0.658456840 0.613347270 0.257003440 0.339238230 0.196096840 0.499647620 0.372518630 0.215580230 0.579086530 0.338122790 0.248703720 0.544463990 0.143611210 0.254459470 0.374962250 0.331154300 0.291351370 0.378987290 0.238540050 0.232856160 0.380999590 0.220559370 0.102947830 0.463272680 0.165231710 0.113897690 0.439340070 0.277476720 0.151830590 0.417168060 0.191703630 0.166998770 0.585675170 0.095639400 0.097325620 0.585428830 0.286092770 0.369536940 0.560528870 0.258548270 0.351954920 0.599351030 0.409523340 0.466283290 0.423586680 0.401494250 0.444300890 0.458342080 0.251946170 0.336004560 0.374169010 0.432418230 0.406942080 0.389051690 0.511954820 0.306684660 0.477574940 0.547115030 0.354277380 0.491572190 0.602088310 0.487111870 0.570422060 0.309015940 0.469498400 0.577902040 0.414545200 0.648400700 0.639144480 0.571646120 0.686680870 0.618988230 0.486118180 0.622979440 0.624328670 0.319194400 0.556225310 0.570180470 0.572624510 0.534414390 0.542637830 0.468612750 0.541582370 0.629734660 0.489157300 0.601792320 0.825151970 0.469058210 0.604614660 0.780273770 0.571387580 0.570483410 0.750582470 0.483318830 0.653888470 0.750889310 0.305233880 0.698084660 0.800736450 0.514073000 0.654825980 0.416122350 0.350443420 0.682526480 0.400811970 0.501988130 0.536622300 0.287850580 0.409625830 0.570230650 0.362643610 0.297202150 0.536038560 0.414928160 0.578158500 0.556157820 0.296086910 0.583513780 0.615041380 0.433069070 0.673599240 0.635574650 0.355301600 0.671875420 0.637958530 0.268130680 0.295018000 0.622881000 0.219216500 0.380399790 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) 0.20775067 0.52822052 0.31404197 0.25962855 0.39798839 0.26533641 0.12945869 0.45703048 0.21528766 0.65260968 0.63770631 0.49858486 0.55618412 0.57992163 0.50045252 0.60256462 0.77472968 0.49844622 0.26163888 0.49116046 0.27219245 0.16105837 0.53669946 0.23307850 0.35310985 0.54047143 0.34841271 0.44215249 0.47588529 0.34872746 0.36744152 0.42331961 0.47279858 0.61314981 0.57386616 0.45089909 0.65018802 0.72432902 0.45371466 0.64333687 0.42117741 0.44715165 0.57841911 0.31971715 0.37667413 0.57321358 0.36555496 0.57151028 0.27417307 0.52404629 0.17421754 0.30162917 0.51150913 0.34307597 0.18552690 0.56255255 0.13877742 0.12573721 0.59783357 0.26016863 0.61048057 0.58216437 0.34124576 0.63288967 0.49911199 0.47500358 0.64607741 0.71341535 0.34321678 0.69777784 0.76570652 0.46943423 0.38782077 0.47751766 0.39004592 0.33829074 0.46108475 0.55819645 0.46386122 0.55580110 0.35447506 0.59800801 0.36901883 0.46539737 0.60850596 0.38441699 0.65845684 0.61334727 0.25700344 0.33923823 0.19609684 0.49964762 0.37251863 0.21558023 0.57908653 0.33812279 0.24870372 0.54446399 0.14361121 0.25445947 0.37496225 0.33115430 0.29135137 0.37898729 0.23854005 0.23285616 0.38099959 0.22055937 0.10294783 0.46327268 0.16523171 0.11389769 0.43934007 0.27747672 0.15183059 0.41716806 0.19170363 0.16699877 0.58567517 0.09563940 0.09732562 0.58542883 0.28609277 0.36953694 0.56052887 0.25854827 0.35195492 0.59935103 0.40952334 0.46628329 0.42358668 0.40149425 0.44430089 0.45834208 0.25194617 0.33600456 0.37416901 0.43241823 0.40694208 0.38905169 0.51195482 0.30668466 0.47757494 0.54711503 0.35427738 0.49157219 0.60208831 0.48711187 0.57042206 0.30901594 0.46949840 0.57790204 0.41454520 0.64840070 0.63914448 0.57164612 0.68668087 0.61898823 0.48611818 0.62297944 0.62432867 0.31919440 0.55622531 0.57018047 0.57262451 0.53441439 0.54263783 0.46861275 0.54158237 0.62973466 0.48915730 0.60179232 0.82515197 0.46905821 0.60461466 0.78027377 0.57138758 0.57048341 0.75058247 0.48331883 0.65388847 0.75088931 0.30523388 0.69808466 0.80073645 0.51407300 0.65482598 0.41612235 0.35044342 0.68252648 0.40081197 0.50198813 0.53662230 0.28785058 0.40962583 0.57023065 0.36264361 0.29720215 0.53603856 0.41492816 0.57815850 0.55615782 0.29608691 0.58351378 0.61504138 0.43306907 0.67359924 0.63557465 0.35530160 0.67187542 0.63795853 0.26813068 0.29501800 0.62288100 0.21921650 0.38039979 position of ions in cartesian coordinates (Angst): 6.23252010 10.56441040 4.71062955 7.78885650 7.95976780 3.98004615 3.88376070 9.14060960 3.22931490 19.57829040 12.75412620 7.47877290 16.68552360 11.59843260 7.50678780 18.07693860 15.49459360 7.47669330 7.84916640 9.82320920 4.08288675 4.83175110 10.73398920 3.49617750 10.59329550 10.80942860 5.22619065 13.26457470 9.51770580 5.23091190 11.02324560 8.46639220 7.09197870 18.39449430 11.47732320 6.76348635 19.50564060 14.48658040 6.80571990 19.30010610 8.42354820 6.70727475 17.35257330 6.39434300 5.65011195 17.19640740 7.31109920 8.57265420 8.22519210 10.48092580 2.61326310 9.04887510 10.23018260 5.14613955 5.56580700 11.25105100 2.08166130 3.77211630 11.95667140 3.90252945 18.31441710 11.64328740 5.11868640 18.98669010 9.98223980 7.12505370 19.38232230 14.26830700 5.14825170 20.93333520 15.31413040 7.04151345 11.63462310 9.55035320 5.85068880 10.14872220 9.22169500 8.37294675 13.91583660 11.11602200 5.31712590 17.94024030 7.38037660 6.98096055 18.25517880 7.68833980 9.87685260 18.40041810 5.14006880 5.08857345 5.88290520 9.99295240 5.58777945 6.46740690 11.58173060 5.07184185 7.46111160 10.88927980 2.15416815 7.63378410 7.49924500 4.96731450 8.74054110 7.57974580 3.57810075 6.98568480 7.61999180 3.30839055 3.08843490 9.26545360 2.47847565 3.41693070 8.78680140 4.16215080 4.55491770 8.34336120 2.87555445 5.00996310 11.71350340 1.43459100 2.91976860 11.70857660 4.29139155 11.08610820 11.21057740 3.87822405 10.55864760 11.98702060 6.14285010 13.98849870 8.47173360 6.02241375 13.32902670 9.16684160 3.77919255 10.08013680 7.48338020 6.48627345 12.20826240 7.78103380 7.67932230 9.20053980 9.55149880 8.20672545 10.62832140 9.83144380 9.03132465 14.61335610 11.40844120 4.63523910 14.08495200 11.55804080 6.21817800 19.45202100 12.78288960 8.57469180 20.60042610 12.37976460 7.29177270 18.68938320 12.48657340 4.78791600 16.68675930 11.40360940 8.58936765 16.03243170 10.85275660 7.02919125 16.24747110 12.59469320 7.33735950 18.05376960 16.50303940 7.03587315 18.13843980 15.60547540 8.57081370 17.11450230 15.01164940 7.24978245 19.61665410 15.01778620 4.57850820 20.94253980 16.01472900 7.71109500 19.64477940 8.32244700 5.25665130 20.47579440 8.01623940 7.52982195 16.09866900 5.75701160 6.14438745 17.10691950 7.25287220 4.45803225 16.08115680 8.29856320 8.67237750 16.68473460 5.92173820 8.75270670 18.45124140 8.66138140 10.10398860 19.06723950 7.10603200 10.07813130 19.13875590 5.36261360 4.42527000 18.68643000 4.38433000 5.70599685 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 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 : 330 total energy-change (2. order) : 0.1448632E+04 (-0.4419419E+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 = 14191.55327945 -Hartree energ DENC = -19710.02912268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83379683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00100381 eigenvalues EBANDS = -1102.57665039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.63225921 eV energy without entropy = 1448.63125540 energy(sigma->0) = 1448.63192460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224008E+04 (-0.1148169E+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 = 14191.55327945 -Hartree energ DENC = -19710.02912268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83379683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03639108 eigenvalues EBANDS = -2326.62046031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.62383655 eV energy without entropy = 224.58744547 energy(sigma->0) = 224.61170619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870985E+03 (-0.5835046E+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 = 14191.55327945 -Hartree energ DENC = -19710.02912268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83379683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02665248 eigenvalues EBANDS = -2913.70923509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.47467682 eV energy without entropy = -362.50132930 energy(sigma->0) = -362.48356098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7090041E+02 (-0.7067095E+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 = 14191.55327945 -Hartree energ DENC = -19710.02912268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83379683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03934007 eigenvalues EBANDS = -2984.62233089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37508503 eV energy without entropy = -433.41442511 energy(sigma->0) = -433.38819839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590407E+01 (-0.1587706E+01) number of electron 184.0000018 magnetization augmentation part 8.2845424 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44198E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -19710.02912268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83379683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948782 eigenvalues EBANDS = -2986.21288528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96549167 eV energy without entropy = -435.00497950 energy(sigma->0) = -434.97865428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4591499E+02 (-0.1478954E+02) number of electron 184.0000019 magnetization augmentation part 6.3915396 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20138.51056340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12759103 PAW double counting = 10120.86168137 -9975.36801018 entropy T*S EENTRO = 0.05264984 eigenvalues EBANDS = -2532.00883317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05049948 eV energy without entropy = -389.10314932 energy(sigma->0) = -389.06804943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3443127E+01 (-0.1374047E+01) number of electron 184.0000018 magnetization augmentation part 6.0984780 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20281.51958849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33303569 PAW double counting = 15012.53995960 -14867.76718520 entropy T*S EENTRO = 0.03152364 eigenvalues EBANDS = -2393.02010263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60737234 eV energy without entropy = -385.63889598 energy(sigma->0) = -385.61788022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1470952E+01 (-0.2102783E+00) number of electron 184.0000017 magnetization augmentation part 6.1944391 magnetization Broyden mixing: rms(total) = 0.43390E+00 rms(broyden)= 0.43382E+00 rms(prec ) = 0.45333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2629 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20354.35221984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29381552 PAW double counting = 17218.13668346 -17073.57154354 entropy T*S EENTRO = 0.04835091 eigenvalues EBANDS = -2322.48649163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13642007 eV energy without entropy = -384.18477098 energy(sigma->0) = -384.15253704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5447053E+00 (-0.1416581E+00) number of electron 184.0000017 magnetization augmentation part 6.1674186 magnetization Broyden mixing: rms(total) = 0.13588E+00 rms(broyden)= 0.13572E+00 rms(prec ) = 0.15488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.2850 1.1130 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20436.74385682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46610597 PAW double counting = 18895.06433359 -18750.80493387 entropy T*S EENTRO = 0.03683501 eigenvalues EBANDS = -2243.40518369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59171476 eV energy without entropy = -383.62854977 energy(sigma->0) = -383.60399310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5621577E-01 (-0.4474560E-01) number of electron 184.0000016 magnetization augmentation part 6.1600880 magnetization Broyden mixing: rms(total) = 0.11350E+00 rms(broyden)= 0.11327E+00 rms(prec ) = 0.13082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 2.3194 1.0630 1.0630 0.7443 0.7443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20454.00905517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91665549 PAW double counting = 18963.27640450 -18818.98858667 entropy T*S EENTRO = 0.04321092 eigenvalues EBANDS = -2226.56911311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53549899 eV energy without entropy = -383.57870992 energy(sigma->0) = -383.54990263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3781380E-01 (-0.2283294E-01) number of electron 184.0000017 magnetization augmentation part 6.1549438 magnetization Broyden mixing: rms(total) = 0.99864E-01 rms(broyden)= 0.99627E-01 rms(prec ) = 0.11725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 2.2598 1.3304 1.0905 1.0905 0.8949 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20462.48085471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12546267 PAW double counting = 19000.60582236 -18856.29985266 entropy T*S EENTRO = 0.05254081 eigenvalues EBANDS = -2218.29578870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49768519 eV energy without entropy = -383.55022600 energy(sigma->0) = -383.51519879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8847916E-02 (-0.2678530E-01) number of electron 184.0000017 magnetization augmentation part 6.1586581 magnetization Broyden mixing: rms(total) = 0.11890E+00 rms(broyden)= 0.11856E+00 rms(prec ) = 0.13338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 2.1492 1.7694 1.0609 1.0609 0.6911 0.6911 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20477.66079838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35610122 PAW double counting = 18989.06587062 -18844.70082976 entropy T*S EENTRO = 0.05682916 eigenvalues EBANDS = -2203.40099518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48883727 eV energy without entropy = -383.54566643 energy(sigma->0) = -383.50778033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2425456E-01 (-0.5697548E-02) number of electron 184.0000016 magnetization augmentation part 6.1542042 magnetization Broyden mixing: rms(total) = 0.76569E-01 rms(broyden)= 0.76190E-01 rms(prec ) = 0.89710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 2.0830 2.0830 1.0693 1.0693 0.7801 0.7801 0.3664 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20485.49253484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50148470 PAW double counting = 18979.55078481 -18835.16776744 entropy T*S EENTRO = 0.05447447 eigenvalues EBANDS = -2195.70600946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46458271 eV energy without entropy = -383.51905718 energy(sigma->0) = -383.48274087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1382597E-01 (-0.1279224E-02) number of electron 184.0000017 magnetization augmentation part 6.1524783 magnetization Broyden mixing: rms(total) = 0.32638E-01 rms(broyden)= 0.32529E-01 rms(prec ) = 0.44670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 2.4897 2.4897 1.0956 1.0956 0.8872 0.8872 0.8003 0.3864 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20496.06715301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67191377 PAW double counting = 18969.52153170 -18825.11350415 entropy T*S EENTRO = 0.04953946 eigenvalues EBANDS = -2185.30806956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45075674 eV energy without entropy = -383.50029621 energy(sigma->0) = -383.46726990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1802610E-02 (-0.2365049E-02) number of electron 184.0000017 magnetization augmentation part 6.1497138 magnetization Broyden mixing: rms(total) = 0.29594E-01 rms(broyden)= 0.29501E-01 rms(prec ) = 0.36632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.6736 2.6736 1.1138 1.1138 0.9770 0.8243 0.8243 0.4328 0.4039 0.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20514.43440627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94469886 PAW double counting = 18950.21595860 -18805.77294239 entropy T*S EENTRO = 0.05023384 eigenvalues EBANDS = -2167.24748181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44895413 eV energy without entropy = -383.49918797 energy(sigma->0) = -383.46569874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1515801E-02 (-0.5480983E-03) number of electron 184.0000017 magnetization augmentation part 6.1491768 magnetization Broyden mixing: rms(total) = 0.32759E-01 rms(broyden)= 0.32722E-01 rms(prec ) = 0.38282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 3.0137 2.6082 1.1385 1.1385 1.0796 0.9173 0.9173 0.5613 0.5613 0.3772 0.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20521.07841653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02888368 PAW double counting = 18939.54903378 -18795.09448003 entropy T*S EENTRO = 0.04996788 eigenvalues EBANDS = -2160.70044375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45046993 eV energy without entropy = -383.50043781 energy(sigma->0) = -383.46712589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5359877E-02 (-0.2952314E-03) number of electron 184.0000017 magnetization augmentation part 6.1488352 magnetization Broyden mixing: rms(total) = 0.26379E-01 rms(broyden)= 0.26373E-01 rms(prec ) = 0.30859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 3.6505 2.5011 1.3911 1.1716 1.1716 0.9421 0.9421 0.7426 0.7426 0.6457 0.3872 0.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20527.72139418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09027845 PAW double counting = 18926.71624468 -18782.25434590 entropy T*S EENTRO = 0.04983394 eigenvalues EBANDS = -2154.13143185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45582981 eV energy without entropy = -383.50566375 energy(sigma->0) = -383.47244112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1083727E-01 (-0.4806897E-03) number of electron 184.0000017 magnetization augmentation part 6.1473282 magnetization Broyden mixing: rms(total) = 0.10833E-01 rms(broyden)= 0.10726E-01 rms(prec ) = 0.13875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 3.9035 2.4772 1.3875 1.3536 1.0909 0.9281 0.9281 0.7580 0.7580 0.6528 0.6528 0.3871 0.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20536.87484275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16447621 PAW double counting = 18912.21174195 -18767.74653952 entropy T*S EENTRO = 0.05042921 eigenvalues EBANDS = -2145.06691724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46666708 eV energy without entropy = -383.51709630 energy(sigma->0) = -383.48347682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5262052E-02 (-0.2174689E-03) number of electron 184.0000017 magnetization augmentation part 6.1475050 magnetization Broyden mixing: rms(total) = 0.11628E-01 rms(broyden)= 0.11590E-01 rms(prec ) = 0.14034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 4.1757 2.4400 1.9021 1.0307 1.0307 1.1322 1.1322 0.9415 0.7672 0.7672 0.5904 0.5904 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20539.57343446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17720213 PAW double counting = 18908.94248979 -18764.47608996 entropy T*S EENTRO = 0.04947168 eigenvalues EBANDS = -2142.38655336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47192914 eV energy without entropy = -383.52140082 energy(sigma->0) = -383.48841970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7789348E-02 (-0.8954334E-04) number of electron 184.0000017 magnetization augmentation part 6.1473144 magnetization Broyden mixing: rms(total) = 0.10504E-01 rms(broyden)= 0.10493E-01 rms(prec ) = 0.12047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 4.7372 2.5038 2.0785 1.7810 1.0358 1.0358 1.0743 1.0743 0.8106 0.8106 0.6026 0.6026 0.6180 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20542.93328898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18885842 PAW double counting = 18910.19019985 -18765.72474619 entropy T*S EENTRO = 0.04968129 eigenvalues EBANDS = -2139.04540791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47971848 eV energy without entropy = -383.52939978 energy(sigma->0) = -383.49627892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7730321E-02 (-0.5424449E-04) number of electron 184.0000017 magnetization augmentation part 6.1474131 magnetization Broyden mixing: rms(total) = 0.43816E-02 rms(broyden)= 0.43661E-02 rms(prec ) = 0.53384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 6.3012 2.7226 2.3211 1.7671 1.1047 1.1047 1.1480 1.1480 0.7845 0.7845 0.8526 0.7062 0.6166 0.6166 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20545.93342803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19161957 PAW double counting = 18911.12706061 -18766.66028254 entropy T*S EENTRO = 0.04976544 eigenvalues EBANDS = -2136.05716890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48744880 eV energy without entropy = -383.53721425 energy(sigma->0) = -383.50403729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5167070E-02 (-0.3976924E-04) number of electron 184.0000017 magnetization augmentation part 6.1475810 magnetization Broyden mixing: rms(total) = 0.35293E-02 rms(broyden)= 0.35166E-02 rms(prec ) = 0.41351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 6.6454 2.9662 2.4423 1.4897 1.4897 1.2207 1.1136 1.1136 0.8171 0.8171 0.8349 0.8349 0.6371 0.6196 0.6196 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20547.86331465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19363778 PAW double counting = 18911.72304749 -18767.25469977 entropy T*S EENTRO = 0.04996239 eigenvalues EBANDS = -2134.13623416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49261587 eV energy without entropy = -383.54257826 energy(sigma->0) = -383.50927000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3176092E-02 (-0.1526201E-04) number of electron 184.0000017 magnetization augmentation part 6.1472656 magnetization Broyden mixing: rms(total) = 0.35118E-02 rms(broyden)= 0.35024E-02 rms(prec ) = 0.39506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 7.1298 3.3081 2.4231 1.7009 1.7009 1.3305 1.1443 1.1443 0.9852 0.9852 0.8072 0.8072 0.8492 0.6737 0.6177 0.6177 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.24872574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19086428 PAW double counting = 18915.13658820 -18770.66925891 entropy T*S EENTRO = 0.04992653 eigenvalues EBANDS = -2133.75017136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49579197 eV energy without entropy = -383.54571849 energy(sigma->0) = -383.51243414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2595357E-02 (-0.1500173E-04) number of electron 184.0000017 magnetization augmentation part 6.1473004 magnetization Broyden mixing: rms(total) = 0.12758E-02 rms(broyden)= 0.12662E-02 rms(prec ) = 0.15157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 7.4395 3.6977 2.1619 2.1619 1.7710 1.1558 1.1558 1.0487 1.0487 0.9658 0.9658 0.8111 0.8111 0.8803 0.6781 0.6178 0.6178 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.51346989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18502885 PAW double counting = 18917.80517991 -18773.33755265 entropy T*S EENTRO = 0.04982679 eigenvalues EBANDS = -2133.48238537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49838732 eV energy without entropy = -383.54821412 energy(sigma->0) = -383.51499625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1228476E-02 (-0.5788858E-05) number of electron 184.0000017 magnetization augmentation part 6.1473018 magnetization Broyden mixing: rms(total) = 0.17074E-02 rms(broyden)= 0.17020E-02 rms(prec ) = 0.18819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 7.7419 4.0583 2.4403 2.4403 1.6491 1.2246 1.2246 1.0237 1.0237 1.0980 1.0980 0.8108 0.8108 0.8649 0.8649 0.3876 0.3876 0.6175 0.6175 0.6575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.61681125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18263430 PAW double counting = 18918.51143181 -18774.04360889 entropy T*S EENTRO = 0.04987498 eigenvalues EBANDS = -2133.37812179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49961580 eV energy without entropy = -383.54949078 energy(sigma->0) = -383.51624079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7451064E-03 (-0.3135376E-05) number of electron 184.0000017 magnetization augmentation part 6.1472231 magnetization Broyden mixing: rms(total) = 0.13632E-02 rms(broyden)= 0.13618E-02 rms(prec ) = 0.15247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5630 7.8558 4.2361 2.5006 2.5006 2.1356 1.3936 1.0641 1.0641 1.1057 1.1057 1.0235 0.8092 0.8092 0.8712 0.8712 0.7901 0.6179 0.6179 0.6764 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.67437728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18139138 PAW double counting = 18917.89210163 -18773.42417350 entropy T*S EENTRO = 0.04980897 eigenvalues EBANDS = -2133.32009715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50036091 eV energy without entropy = -383.55016987 energy(sigma->0) = -383.51696389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3303395E-03 (-0.1392680E-05) number of electron 184.0000017 magnetization augmentation part 6.1472211 magnetization Broyden mixing: rms(total) = 0.51422E-03 rms(broyden)= 0.51039E-03 rms(prec ) = 0.59735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5884 8.1470 4.6620 2.5670 2.5670 1.7905 1.7905 1.2113 1.1372 1.1372 1.0262 1.0262 0.9415 0.9415 0.8112 0.8112 0.8609 0.8329 0.6176 0.6176 0.6731 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.70677573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18116631 PAW double counting = 18917.15813803 -18772.69024287 entropy T*S EENTRO = 0.04983681 eigenvalues EBANDS = -2133.28779884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50069125 eV energy without entropy = -383.55052805 energy(sigma->0) = -383.51730351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2083597E-03 (-0.7322544E-06) number of electron 184.0000017 magnetization augmentation part 6.1472191 magnetization Broyden mixing: rms(total) = 0.35045E-03 rms(broyden)= 0.34869E-03 rms(prec ) = 0.40384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 8.3324 5.1466 2.6119 2.6119 2.1131 2.1131 1.0934 1.0934 1.2305 1.0660 1.0660 1.0624 1.0624 0.8095 0.8095 0.8696 0.8696 0.3876 0.3876 0.8369 0.6175 0.6175 0.6716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.73168023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18082857 PAW double counting = 18917.05401908 -18772.58611231 entropy T*S EENTRO = 0.04987021 eigenvalues EBANDS = -2133.26280997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50089960 eV energy without entropy = -383.55076981 energy(sigma->0) = -383.51752301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1202635E-03 (-0.4091169E-06) number of electron 184.0000017 magnetization augmentation part 6.1472340 magnetization Broyden mixing: rms(total) = 0.27706E-03 rms(broyden)= 0.27646E-03 rms(prec ) = 0.32072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6433 8.5451 5.5336 2.8842 2.5232 2.0935 2.0935 1.1303 1.1303 1.2415 1.1373 1.1373 1.0351 1.0351 0.8107 0.8107 0.9143 0.9143 0.8941 0.8941 0.3876 0.3876 0.6175 0.6175 0.6708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.74698194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18073818 PAW double counting = 18917.20008678 -18772.73219985 entropy T*S EENTRO = 0.04986423 eigenvalues EBANDS = -2133.24751232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50101987 eV energy without entropy = -383.55088410 energy(sigma->0) = -383.51764128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8260046E-04 (-0.2513790E-06) number of electron 184.0000017 magnetization augmentation part 6.1472397 magnetization Broyden mixing: rms(total) = 0.19210E-03 rms(broyden)= 0.19178E-03 rms(prec ) = 0.22102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6545 8.6006 5.7949 3.1832 2.4502 2.1924 1.7766 1.7766 1.1292 1.1292 1.1037 1.1037 1.1191 1.0898 1.0898 0.8098 0.8098 0.9218 0.9218 0.3876 0.3876 0.8397 0.8397 0.6175 0.6175 0.6708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.75549008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18070046 PAW double counting = 18916.85417262 -18772.38633701 entropy T*S EENTRO = 0.04986086 eigenvalues EBANDS = -2133.23899436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50110247 eV energy without entropy = -383.55096333 energy(sigma->0) = -383.51772276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3708272E-04 (-0.1664328E-06) number of electron 184.0000017 magnetization augmentation part 6.1472401 magnetization Broyden mixing: rms(total) = 0.17369E-03 rms(broyden)= 0.17307E-03 rms(prec ) = 0.19227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6726 8.6253 6.0418 3.2333 2.4607 2.1878 2.1878 2.1357 1.1395 1.1395 1.1031 1.1031 1.0998 1.0998 1.0287 1.0287 0.8099 0.8099 0.3876 0.3876 0.9004 0.9004 0.8855 0.8855 0.6175 0.6175 0.6707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.75954205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18074030 PAW double counting = 18916.81439235 -18772.34654934 entropy T*S EENTRO = 0.04985364 eigenvalues EBANDS = -2133.23501949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50113955 eV energy without entropy = -383.55099319 energy(sigma->0) = -383.51775743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2686541E-04 (-0.1005591E-06) number of electron 184.0000017 magnetization augmentation part 6.1472386 magnetization Broyden mixing: rms(total) = 0.10855E-03 rms(broyden)= 0.10842E-03 rms(prec ) = 0.12041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 8.7709 6.4131 3.9427 2.4822 2.4822 1.9393 1.9393 1.3419 1.3419 1.0989 1.0989 1.1890 1.0219 1.0219 1.0695 1.0695 0.8096 0.8096 0.3876 0.3876 0.8901 0.8901 0.6175 0.6175 0.8604 0.8604 0.6707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.76682787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18077490 PAW double counting = 18916.96733691 -18772.49951100 entropy T*S EENTRO = 0.04985259 eigenvalues EBANDS = -2133.22777698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50116642 eV energy without entropy = -383.55101900 energy(sigma->0) = -383.51778395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1099633E-04 (-0.6517918E-07) number of electron 184.0000017 magnetization augmentation part 6.1472381 magnetization Broyden mixing: rms(total) = 0.78513E-04 rms(broyden)= 0.78361E-04 rms(prec ) = 0.84960E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6967 8.7790 6.5243 4.0222 2.5328 2.5328 2.0855 2.0855 1.3410 1.3410 1.1051 1.1051 1.2517 0.3876 0.3876 0.9979 0.9979 0.8100 0.8100 1.0487 1.0487 0.9291 0.9291 0.6175 0.6175 0.8665 0.8665 0.6710 0.8149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.77261090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18082363 PAW double counting = 18916.89252933 -18772.42469338 entropy T*S EENTRO = 0.04985543 eigenvalues EBANDS = -2133.22206656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50117741 eV energy without entropy = -383.55103284 energy(sigma->0) = -383.51779589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6942870E-05 (-0.3123334E-07) number of electron 184.0000017 magnetization augmentation part 6.1472381 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.55327945 -Hartree energ DENC = -20548.77377298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18079837 PAW double counting = 18916.89853401 -18772.43068264 entropy T*S EENTRO = 0.04985692 eigenvalues EBANDS = -2133.22090308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50118436 eV energy without entropy = -383.55104128 energy(sigma->0) = -383.51780333 -------------------------------------------------------------------------------------------------------- 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 -57.5845 2 -57.4232 3 -57.9672 4 -57.6511 5 -57.5678 6 -58.0318 7 -93.0668 8 -93.5211 9 -93.0541 10 -92.7912 11 -92.7721 12 -93.1790 13 -93.5811 14 -93.1328 15 -92.8290 16 -92.7928 17 -79.3687 18 -79.7110 19 -80.4314 20 -80.2427 21 -79.5170 22 -79.8096 23 -80.5028 24 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-64.63107 -0.04189 -0.29272 -1.42381 augment 10.96088 10.19693 10.07413 -0.34999 1.46521 -0.04560 Kinetic 2746.02938 2741.92438 2721.64483 -7.30605 20.67706 3.75992 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9838275 -11.1363409 -11.2823624 0.2592131 -0.1085087 0.1455975 in kB -1.9553377 -1.9824881 -2.0084828 0.0461450 -0.0193167 0.0259192 external PRESSURE = -1.9821029 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.213E-12 0.284E-13 0.654E-12 -.394E+02 0.588E+02 0.322E+02 0.391E-03 -.388E-02 0.270E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23252 10.56441 4.71063 -0.002344 0.000150 -0.006159 7.78886 7.95977 3.98005 -0.001829 -0.001582 0.002076 3.88376 9.14061 3.22931 0.000976 0.002647 0.000719 19.57829 12.75413 7.47877 0.007907 0.003583 0.002037 16.68552 11.59843 7.50679 0.006038 -0.001560 0.007624 18.07694 15.49459 7.47669 0.003048 0.000684 -0.003329 7.84917 9.82321 4.08289 -0.006317 -0.001520 0.003354 4.83175 10.73399 3.49618 -0.008474 0.002341 -0.006094 10.59330 10.80943 5.22619 -0.004813 0.015778 -0.000047 13.26457 9.51771 5.23091 0.001616 -0.015539 -0.016329 11.02325 8.46639 7.09198 0.011226 -0.012279 -0.006199 18.39449 11.47732 6.76349 0.004424 -0.008187 0.007422 19.50564 14.48658 6.80572 0.001490 -0.013730 -0.004247 19.30011 8.42355 6.70727 0.009957 0.008823 0.040708 17.35257 6.39434 5.65011 -0.002216 0.044405 0.045174 17.19641 7.31110 8.57265 0.044089 0.016067 0.094233 8.22519 10.48093 2.61326 -0.005267 -0.010406 -0.005074 9.04888 10.23018 5.14614 0.015121 0.006206 -0.002390 5.56581 11.25105 2.08166 0.002231 0.002757 -0.001544 3.77212 11.95667 3.90253 0.001993 -0.001061 0.004355 18.31442 11.64329 5.11869 -0.010812 -0.003827 0.007674 18.98669 9.98224 7.12505 0.005232 0.008902 -0.005638 19.38232 14.26831 5.14825 0.001760 0.000783 0.007916 20.93334 15.31413 7.04151 0.006171 0.017197 0.006329 11.63462 9.55035 5.85069 0.002074 0.014250 -0.014354 10.14872 9.22169 8.37295 -0.007318 -0.005435 -0.007087 13.91584 11.11602 5.31713 -0.016446 -0.022333 -0.011546 17.94024 7.38038 6.98096 -0.017843 -0.040275 -0.101895 18.25518 7.68834 9.87685 0.063640 0.002886 0.029891 18.40042 5.14007 5.08857 -0.012990 0.019724 -0.012389 5.88291 9.99295 5.58778 0.005123 0.002630 -0.000307 6.46741 11.58173 5.07184 0.003211 -0.002990 -0.002431 7.46111 10.88928 2.15417 0.003801 -0.007314 0.001576 7.63378 7.49925 4.96731 -0.003463 -0.000654 -0.003525 8.74054 7.57975 3.57810 -0.004833 -0.007201 0.002239 6.98568 7.61999 3.30839 -0.000187 -0.004264 0.003255 3.08843 9.26545 2.47848 0.001525 0.003430 -0.001340 3.41693 8.78680 4.16215 -0.002657 0.001518 -0.000871 4.55492 8.34336 2.87555 -0.003657 -0.001203 -0.000996 5.00996 11.71350 1.43459 -0.001338 0.001014 0.001561 2.91977 11.70858 4.29139 0.001934 -0.002775 0.000094 11.08611 11.21058 3.87822 -0.002325 -0.001156 0.012428 10.55865 11.98702 6.14285 -0.002514 -0.015497 -0.006769 13.98850 8.47173 6.02241 -0.004705 0.016455 -0.016018 13.32903 9.16684 3.77919 -0.011660 -0.004572 0.018533 10.08014 7.48338 6.48627 -0.003438 -0.002335 0.000288 12.20826 7.78103 7.67932 -0.003248 0.000429 0.001563 9.20054 9.55150 8.20673 -0.002442 -0.001798 -0.000263 10.62832 9.83144 9.03132 -0.000331 0.007597 0.006018 14.61336 11.40844 4.63524 -0.004728 0.000418 0.011301 14.08495 11.55804 6.21818 -0.012805 0.009501 -0.031667 19.45202 12.78289 8.57469 0.011227 0.005517 0.002086 20.60043 12.37976 7.29177 0.010235 0.007589 0.002552 18.68938 12.48657 4.78792 -0.000270 0.005074 0.001352 16.68676 11.40361 8.58937 0.016014 0.004799 0.009103 16.03243 10.85276 7.02919 0.003971 -0.005712 0.022199 16.24747 12.59469 7.33736 0.000235 -0.007188 0.003870 18.05377 16.50304 7.03587 -0.001217 0.006003 -0.002583 18.13844 15.60548 8.57081 0.004880 0.000878 -0.001222 17.11450 15.01165 7.24978 0.001432 -0.000301 -0.001991 19.61665 15.01779 4.57851 0.004146 0.003862 -0.004911 20.94254 16.01473 7.71110 0.002248 0.003415 0.000558 19.64478 8.32245 5.25665 0.002102 -0.003320 -0.013440 20.47579 8.01624 7.52982 0.000573 -0.001491 -0.004952 16.09867 5.75701 6.14439 0.001039 0.001698 0.001028 17.10692 7.25287 4.45803 0.000040 0.005696 -0.004086 16.08116 8.29856 8.67238 -0.010598 -0.006954 -0.006997 16.68473 5.92174 8.75271 -0.002935 -0.006538 -0.008818 18.45124 8.66138 10.10399 -0.018444 -0.059945 -0.019977 19.06724 7.10603 10.07813 -0.076885 0.052829 -0.025018 19.13876 5.36261 4.42527 0.003591 -0.001088 -0.009409 18.68643 4.38433 5.70600 0.005032 -0.025511 0.010795 ----------------------------------------------------------------------------------- total drift: 0.017998 -0.040763 0.021528 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5011843560 eV energy without entropy= -383.5510412768 energy(sigma->0) = -383.51780333 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 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 1.494 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.960 0.266 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.980 0.235 1.894 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 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 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.234 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.238 0.014 3.213 30 0.964 2.233 0.014 3.211 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 0.164 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 0.163 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 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 678.928 User time (sec): 590.679 System time (sec): 88.250 Elapsed time (sec): 681.374 Maximum memory used (kb): 1306000. Average memory used (kb): N/A Minor page faults: 392827 Major page faults: 0 Voluntary context switches: 13842