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 13:21:28 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 0.206 0.529 0.315- 31 1.12 32 1.13 7 1.88 8 1.90 2 0.256 0.400 0.255- 36 1.05 34 1.09 35 1.09 7 1.83 3 0.125 0.458 0.213- 37 1.12 38 1.12 39 1.13 8 1.90 4 0.607 0.638 0.502- 52 1.29 13 2.03 12 2.17 5 0.493 0.581 0.367- 45 1.09 6 0.604 0.777 0.510- 58 1.06 60 1.09 59 1.10 13 1.66 7 0.258 0.491 0.269- 18 1.66 17 1.71 2 1.83 1 1.88 8 0.159 0.538 0.230- 19 1.70 20 1.70 1 1.90 3 1.90 9 0.359 0.540 0.353- 43 1.49 42 1.62 25 1.86 18 1.95 10 0.472 0.478 0.435- 55 0.38 25 2.18 11 0.368 0.429 0.481- 47 1.49 26 1.64 46 1.67 25 1.83 12 0.580 0.564 0.410- 50 1.54 53 1.60 27 1.62 22 1.86 4 2.17 13 0.638 0.723 0.460- 23 1.61 6 1.66 24 1.75 4 2.03 14 0.640 0.416 0.453- 64 1.47 63 1.60 28 1.66 22 1.89 15 2.66 15 0.589 0.318 0.388- 28 1.43 30 1.60 65 1.61 66 1.67 14 2.66 16 0.574 0.373 0.575- 67 1.38 68 1.56 29 1.68 28 1.86 17 0.275 0.543 0.184- 33 1.09 7 1.71 18 0.303 0.493 0.334- 7 1.66 9 1.95 19 0.182 0.556 0.130- 40 0.94 8 1.70 20 0.123 0.603 0.245- 41 0.92 8 1.70 21 0.638 0.564 0.273- 22 0.604 0.492 0.473- 27 1.55 12 1.86 14 1.89 23 0.640 0.710 0.354- 61 1.03 13 1.61 24 0.694 0.729 0.485- 62 1.21 13 1.75 25 0.401 0.490 0.418- 11 1.83 9 1.86 10 2.18 26 0.336 0.468 0.552- 49 1.02 48 1.03 11 1.64 27 0.574 0.547 0.515- 22 1.55 12 1.62 28 0.598 0.361 0.462- 15 1.43 14 1.66 16 1.86 29 0.609 0.386 0.660- 69 0.97 70 1.04 16 1.68 30 0.617 0.257 0.349- 72 1.06 71 1.07 15 1.60 31 0.191 0.498 0.370- 1 1.12 32 0.210 0.581 0.341- 1 1.13 33 0.245 0.546 0.144- 17 1.09 34 0.252 0.380 0.321- 2 1.09 35 0.288 0.384 0.229- 2 1.09 36 0.230 0.383 0.213- 2 1.05 37 0.099 0.462 0.161- 3 1.12 38 0.111 0.436 0.275- 3 1.12 39 0.152 0.423 0.188- 3 1.13 40 0.166 0.583 0.090- 19 0.94 41 0.096 0.599 0.272- 20 0.92 42 0.374 0.562 0.254- 9 1.62 43 0.347 0.602 0.401- 9 1.49 44 0.470 0.345 0.471- 45 0.472 0.567 0.312- 5 1.09 46 0.338 0.388 0.405- 11 1.67 47 0.408 0.388 0.503- 11 1.49 48 0.303 0.476 0.535- 26 1.03 49 0.359 0.488 0.594- 26 1.02 50 0.549 0.597 0.341- 12 1.54 51 0.641 0.541 0.666- 52 0.622 0.630 0.582- 4 1.29 53 0.628 0.566 0.458- 12 1.60 54 0.645 0.640 0.307- 55 0.468 0.495 0.441- 10 0.38 56 0.444 0.601 0.267- 57 0.513 0.692 0.417- 58 0.606 0.824 0.478- 6 1.06 59 0.606 0.779 0.584- 6 1.10 60 0.576 0.746 0.490- 6 1.09 61 0.656 0.751 0.326- 23 1.03 62 0.701 0.786 0.513- 24 1.21 63 0.659 0.422 0.354- 14 1.60 64 0.681 0.410 0.505- 14 1.47 65 0.540 0.290 0.414- 15 1.61 66 0.573 0.362 0.299- 15 1.67 67 0.539 0.417 0.565- 16 1.38 68 0.559 0.298 0.587- 16 1.56 69 0.619 0.432 0.673- 29 0.97 70 0.635 0.352 0.670- 29 1.04 71 0.645 0.269 0.307- 30 1.07 72 0.630 0.225 0.399- 30 1.06 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205723820 0.528680160 0.314646270 0.255512650 0.400171250 0.254533220 0.125186050 0.458039430 0.213030110 0.606707640 0.637998230 0.502117810 0.493465500 0.580855550 0.367150750 0.604466300 0.776936630 0.510241800 0.258173790 0.490800830 0.268991210 0.158964040 0.537572350 0.229888740 0.359199760 0.539727450 0.353435670 0.472239300 0.477675700 0.434690660 0.367703920 0.429351350 0.480730820 0.580254830 0.563942540 0.410225880 0.637792700 0.722612160 0.459585000 0.639567400 0.415573690 0.452736380 0.588920120 0.317920920 0.388160380 0.574272320 0.372523400 0.574607880 0.274611310 0.542832130 0.184458470 0.302882990 0.493125280 0.334264020 0.182435360 0.555579510 0.129677970 0.123325880 0.602530310 0.245449900 0.638261240 0.563756570 0.273059220 0.604096550 0.492188240 0.473054220 0.639981850 0.710361870 0.353809730 0.694439190 0.729476830 0.485290400 0.400660890 0.489923550 0.417806990 0.335568790 0.468323410 0.552051610 0.574369700 0.546868590 0.515282390 0.598164250 0.361065090 0.461531130 0.609482890 0.386367880 0.659553840 0.617140310 0.256985690 0.348572020 0.191116060 0.498442090 0.369860160 0.209885540 0.581177270 0.340601470 0.244522830 0.546164300 0.144390920 0.251718870 0.380215010 0.321426020 0.287789320 0.384074660 0.229002800 0.229607570 0.382682560 0.213256010 0.098829130 0.461731660 0.160646090 0.110580990 0.435892320 0.274946050 0.151774400 0.422588420 0.187887200 0.166335660 0.583086930 0.090084980 0.095954090 0.599046470 0.272355560 0.374312200 0.561997460 0.254398830 0.346661810 0.602245340 0.401489590 0.469630900 0.345483590 0.471119340 0.471894800 0.566881650 0.311718030 0.337826580 0.387857420 0.405183270 0.407641150 0.388444070 0.502940860 0.302784540 0.476313940 0.535422990 0.358677300 0.488134660 0.594255810 0.549350050 0.596950880 0.341176100 0.640884670 0.541068550 0.665905140 0.622400950 0.629574220 0.581620870 0.627851170 0.566146150 0.457833650 0.644506840 0.640013210 0.306723570 0.468440210 0.494897560 0.441243670 0.444247440 0.600920560 0.267022160 0.512626350 0.692267190 0.416539170 0.606238000 0.824080770 0.477581540 0.606003210 0.778810340 0.583678180 0.576413930 0.746282430 0.489710150 0.656402410 0.750513880 0.325886390 0.700675910 0.785712750 0.512723270 0.659168110 0.421988490 0.353943460 0.680787850 0.409979110 0.504714310 0.540475450 0.289937710 0.414048650 0.572642400 0.362117160 0.299267820 0.539343020 0.417014460 0.564876660 0.559398940 0.298222150 0.586850660 0.618809980 0.431966890 0.672508730 0.635146150 0.352049670 0.670481340 0.644890820 0.269458880 0.306827820 0.629858460 0.225103010 0.399026380 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) 0.20572382 0.52868016 0.31464627 0.25551265 0.40017125 0.25453322 0.12518605 0.45803943 0.21303011 0.60670764 0.63799823 0.50211781 0.49346550 0.58085555 0.36715075 0.60446630 0.77693663 0.51024180 0.25817379 0.49080083 0.26899121 0.15896404 0.53757235 0.22988874 0.35919976 0.53972745 0.35343567 0.47223930 0.47767570 0.43469066 0.36770392 0.42935135 0.48073082 0.58025483 0.56394254 0.41022588 0.63779270 0.72261216 0.45958500 0.63956740 0.41557369 0.45273638 0.58892012 0.31792092 0.38816038 0.57427232 0.37252340 0.57460788 0.27461131 0.54283213 0.18445847 0.30288299 0.49312528 0.33426402 0.18243536 0.55557951 0.12967797 0.12332588 0.60253031 0.24544990 0.63826124 0.56375657 0.27305922 0.60409655 0.49218824 0.47305422 0.63998185 0.71036187 0.35380973 0.69443919 0.72947683 0.48529040 0.40066089 0.48992355 0.41780699 0.33556879 0.46832341 0.55205161 0.57436970 0.54686859 0.51528239 0.59816425 0.36106509 0.46153113 0.60948289 0.38636788 0.65955384 0.61714031 0.25698569 0.34857202 0.19111606 0.49844209 0.36986016 0.20988554 0.58117727 0.34060147 0.24452283 0.54616430 0.14439092 0.25171887 0.38021501 0.32142602 0.28778932 0.38407466 0.22900280 0.22960757 0.38268256 0.21325601 0.09882913 0.46173166 0.16064609 0.11058099 0.43589232 0.27494605 0.15177440 0.42258842 0.18788720 0.16633566 0.58308693 0.09008498 0.09595409 0.59904647 0.27235556 0.37431220 0.56199746 0.25439883 0.34666181 0.60224534 0.40148959 0.46963090 0.34548359 0.47111934 0.47189480 0.56688165 0.31171803 0.33782658 0.38785742 0.40518327 0.40764115 0.38844407 0.50294086 0.30278454 0.47631394 0.53542299 0.35867730 0.48813466 0.59425581 0.54935005 0.59695088 0.34117610 0.64088467 0.54106855 0.66590514 0.62240095 0.62957422 0.58162087 0.62785117 0.56614615 0.45783365 0.64450684 0.64001321 0.30672357 0.46844021 0.49489756 0.44124367 0.44424744 0.60092056 0.26702216 0.51262635 0.69226719 0.41653917 0.60623800 0.82408077 0.47758154 0.60600321 0.77881034 0.58367818 0.57641393 0.74628243 0.48971015 0.65640241 0.75051388 0.32588639 0.70067591 0.78571275 0.51272327 0.65916811 0.42198849 0.35394346 0.68078785 0.40997911 0.50471431 0.54047545 0.28993771 0.41404865 0.57264240 0.36211716 0.29926782 0.53934302 0.41701446 0.56487666 0.55939894 0.29822215 0.58685066 0.61880998 0.43196689 0.67250873 0.63514615 0.35204967 0.67048134 0.64489082 0.26945888 0.30682782 0.62985846 0.22510301 0.39902638 position of ions in cartesian coordinates (Angst): 6.17171460 10.57360320 4.71969405 7.66537950 8.00342500 3.81799830 3.75558150 9.16078860 3.19545165 18.20122920 12.75996460 7.53176715 14.80396500 11.61711100 5.50726125 18.13398900 15.53873260 7.65362700 7.74521370 9.81601660 4.03486815 4.76892120 10.75144700 3.44833110 10.77599280 10.79454900 5.30153505 14.16717900 9.55351400 6.52035990 11.03111760 8.58702700 7.21096230 17.40764490 11.27885080 6.15338820 19.13378100 14.45224320 6.89377500 19.18702200 8.31147380 6.79104570 17.66760360 6.35841840 5.82240570 17.22816960 7.45046800 8.61911820 8.23833930 10.85664260 2.76687705 9.08648970 9.86250560 5.01396030 5.47306080 11.11159020 1.94516955 3.69977640 12.05060620 3.68174850 19.14783720 11.27513140 4.09588830 18.12289650 9.84376480 7.09581330 19.19945550 14.20723740 5.30714595 20.83317570 14.58953660 7.27935600 12.01982670 9.79847100 6.26710485 10.06706370 9.36646820 8.28077415 17.23109100 10.93737180 7.72923585 17.94492750 7.22130180 6.92296695 18.28448670 7.72735760 9.89330760 18.51420930 5.13971380 5.22858030 5.73348180 9.96884180 5.54790240 6.29656620 11.62354540 5.10902205 7.33568490 10.92328600 2.16586380 7.55156610 7.60430020 4.82139030 8.63367960 7.68149320 3.43504200 6.88822710 7.65365120 3.19884015 2.96487390 9.23463320 2.40969135 3.31742970 8.71784640 4.12419075 4.55323200 8.45176840 2.81830800 4.99006980 11.66173860 1.35127470 2.87862270 11.98092940 4.08533340 11.22936600 11.23994920 3.81598245 10.39985430 12.04490680 6.02234385 14.08892700 6.90967180 7.06679010 14.15684400 11.33763300 4.67577045 10.13479740 7.75714840 6.07774905 12.22923450 7.76888140 7.54411290 9.08353620 9.52627880 8.03134485 10.76031900 9.76269320 8.91383715 16.48050150 11.93901760 5.11764150 19.22654010 10.82137100 9.98857710 18.67202850 12.59148440 8.72431305 18.83553510 11.32292300 6.86750475 19.33520520 12.80026420 4.60085355 14.05320630 9.89795120 6.61865505 13.32742320 12.01841120 4.00533240 15.37879050 13.84534380 6.24808755 18.18714000 16.48161540 7.16372310 18.18009630 15.57620680 8.75517270 17.29241790 14.92564860 7.34565225 19.69207230 15.01027760 4.88829585 21.02027730 15.71425500 7.69084905 19.77504330 8.43976980 5.30915190 20.42363550 8.19958220 7.57071465 16.21426350 5.79875420 6.21072975 17.17927200 7.24234320 4.48901730 16.18029060 8.34028920 8.47314990 16.78196820 5.96444300 8.80275990 18.56429940 8.63933780 10.08763095 19.05438450 7.04099340 10.05722010 19.34672460 5.38917760 4.60241730 18.89575380 4.50206020 5.98539570 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1429 (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) : 0.1494638E+04 (-0.4374472E+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 = 14175.62056134 -Hartree energ DENC = -19688.66800078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.67733677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05611403 eigenvalues EBANDS = -1055.78611541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1494.63762008 eV energy without entropy = 1494.69373411 energy(sigma->0) = 1494.65632476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1175457E+04 (-0.1107568E+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 = 14175.62056134 -Hartree energ DENC = -19688.66800078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.67733677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06503322 eigenvalues EBANDS = -2231.23410671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 319.18070959 eV energy without entropy = 319.24574281 energy(sigma->0) = 319.20238733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5343395E+03 (-0.5211580E+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 = 14175.62056134 -Hartree energ DENC = -19688.66800078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.67733677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02360788 eigenvalues EBANDS = -2765.66228437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -215.15882697 eV energy without entropy = -215.18243485 energy(sigma->0) = -215.16669626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7690567E+02 (-0.7569357E+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 = 14175.62056134 -Hartree energ DENC = -19688.66800078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.67733677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04692470 eigenvalues EBANDS = -2842.49742112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -292.06449630 eV energy without entropy = -292.01757161 energy(sigma->0) = -292.04885474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2477611E+01 (-0.2441685E+01) number of electron 184.0000114 magnetization augmentation part 7.2559537 magnetization Broyden mixing: rms(total) = 0.59071E+02 rms(broyden)= 0.59070E+02 rms(prec ) = 0.59084E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -19688.66800078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.67733677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01250504 eigenvalues EBANDS = -2845.00945195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.54210748 eV energy without entropy = -294.52960244 energy(sigma->0) = -294.53793913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3465055E+02 (-0.2184041E+02) number of electron 184.0000133 magnetization augmentation part 4.5867719 magnetization Broyden mixing: rms(total) = 0.28471E+02 rms(broyden)= 0.28471E+02 rms(prec ) = 0.28494E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 1.8943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20109.57740962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 440.85300882 PAW double counting = 239812.15485921 -239666.45724318 entropy T*S EENTRO = 0.04722016 eigenvalues EBANDS = -2407.77426162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -259.89155928 eV energy without entropy = -259.93877945 energy(sigma->0) = -259.90729934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6860195E+02 (-0.1117445E+03) number of electron 184.0000068 magnetization augmentation part 5.9387502 magnetization Broyden mixing: rms(total) = 0.16086E+02 rms(broyden)= 0.16085E+02 rms(prec ) = 0.16177E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 1.4951 0.6692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20128.11431100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.40643553 PAW double counting = 838615.66503821 -838469.40346385 entropy T*S EENTRO = -0.03960869 eigenvalues EBANDS = -2462.86986397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -328.49350683 eV energy without entropy = -328.45389814 energy(sigma->0) = -328.48030393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 333 total energy-change (2. order) : 0.6154067E+02 (-0.1347330E+02) number of electron 184.0000086 magnetization augmentation part 5.5545425 magnetization Broyden mixing: rms(total) = 0.57378E+01 rms(broyden)= 0.57369E+01 rms(prec ) = 0.58028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8035 1.4857 0.4624 0.4624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20206.89413702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.57337435 PAW double counting = 628807.97440880 -628662.34757541 entropy T*S EENTRO = 0.05262815 eigenvalues EBANDS = -2324.17379888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -266.95283308 eV energy without entropy = -267.00546123 energy(sigma->0) = -266.97037579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9237589E+01 (-0.1844909E+01) number of electron 184.0000090 magnetization augmentation part 5.4698177 magnetization Broyden mixing: rms(total) = 0.26185E+01 rms(broyden)= 0.26183E+01 rms(prec ) = 0.27070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 1.5309 0.5819 0.3879 0.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20215.03738855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.28444182 PAW double counting = 610158.45734245 -610013.00308569 entropy T*S EENTRO = -0.03973305 eigenvalues EBANDS = -2307.23908838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -257.71524447 eV energy without entropy = -257.67551142 energy(sigma->0) = -257.70200012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1850692E+01 (-0.1633070E+01) number of electron 184.0000093 magnetization augmentation part 5.4734844 magnetization Broyden mixing: rms(total) = 0.24735E+01 rms(broyden)= 0.24734E+01 rms(prec ) = 0.25567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 1.5711 0.6277 0.5363 0.5363 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20227.56057553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.83771960 PAW double counting = 620359.39760489 -620214.02857048 entropy T*S EENTRO = 0.01952017 eigenvalues EBANDS = -2293.39251853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -255.86455295 eV energy without entropy = -255.88407311 energy(sigma->0) = -255.87105967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2777907E+01 (-0.1457353E+00) number of electron 184.0000095 magnetization augmentation part 5.4145740 magnetization Broyden mixing: rms(total) = 0.28982E+01 rms(broyden)= 0.28981E+01 rms(prec ) = 0.29563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8524 1.3799 1.0599 1.0599 0.8622 0.3762 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20240.41606466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.48629150 PAW double counting = 632198.11484058 -632052.81075326 entropy T*S EENTRO = 0.03646799 eigenvalues EBANDS = -2278.35969517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -253.08664609 eV energy without entropy = -253.12311408 energy(sigma->0) = -253.09880209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4089827E+01 (-0.2175433E+01) number of electron 184.0000092 magnetization augmentation part 5.3584488 magnetization Broyden mixing: rms(total) = 0.18252E+01 rms(broyden)= 0.18246E+01 rms(prec ) = 0.19011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 1.6361 1.6361 0.8701 0.8701 0.7926 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20265.74835985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.70340114 PAW double counting = 626748.65287696 -626603.34988483 entropy T*S EENTRO = 0.06231068 eigenvalues EBANDS = -2250.17942973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -248.99681870 eV energy without entropy = -249.05912938 energy(sigma->0) = -249.01758893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2534124E+01 (-0.2070434E+01) number of electron 184.0000124 magnetization augmentation part 4.5441059 magnetization Broyden mixing: rms(total) = 0.25318E+01 rms(broyden)= 0.25283E+01 rms(prec ) = 0.27550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 1.6015 1.6015 0.9347 0.9347 0.6921 0.3263 0.3263 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20313.88666972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.63009764 PAW double counting = 610668.58267903 -610523.47310218 entropy T*S EENTRO = -0.00934561 eigenvalues EBANDS = -2206.23686891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -251.53094281 eV energy without entropy = -251.52159720 energy(sigma->0) = -251.52782761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.4749546E+01 (-0.1716782E+01) number of electron 184.0000107 magnetization augmentation part 5.0265371 magnetization Broyden mixing: rms(total) = 0.88446E+00 rms(broyden)= 0.87951E+00 rms(prec ) = 0.97926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7952 1.6692 1.6692 0.9680 0.9680 0.5833 0.3989 0.3687 0.3687 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20308.53965703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.26266865 PAW double counting = 602151.06419571 -602005.90402555 entropy T*S EENTRO = 0.06443871 eigenvalues EBANDS = -2206.59128434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -246.78139691 eV energy without entropy = -246.84583562 energy(sigma->0) = -246.80287648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.8246683E+00 (-0.2145830E+00) number of electron 184.0000104 magnetization augmentation part 5.1180301 magnetization Broyden mixing: rms(total) = 0.52440E+00 rms(broyden)= 0.52353E+00 rms(prec ) = 0.57558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 1.8889 1.8889 1.0076 1.0076 0.6384 0.6384 0.4779 0.3279 0.3279 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20313.54414327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.27929215 PAW double counting = 596508.43511855 -596363.24140747 entropy T*S EENTRO = -0.01225104 eigenvalues EBANDS = -2200.73560448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.95672861 eV energy without entropy = -245.94447757 energy(sigma->0) = -245.95264493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1722063E+00 (-0.3076320E+00) number of electron 184.0000105 magnetization augmentation part 5.1162214 magnetization Broyden mixing: rms(total) = 0.48083E+00 rms(broyden)= 0.48044E+00 rms(prec ) = 0.50960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 2.0074 2.0074 1.0206 1.0206 0.7280 0.7280 0.5464 0.4686 0.3220 0.3220 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20327.28550196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.65794407 PAW double counting = 589212.49825435 -589067.27727608 entropy T*S EENTRO = 0.02466465 eigenvalues EBANDS = -2187.26487431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.78452234 eV energy without entropy = -245.80918699 energy(sigma->0) = -245.79274389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4552423E-01 (-0.2491261E+00) number of electron 184.0000104 magnetization augmentation part 5.1212131 magnetization Broyden mixing: rms(total) = 0.11257E+01 rms(broyden)= 0.11256E+01 rms(prec ) = 0.11487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 2.5492 1.2180 1.2180 1.0206 1.0206 0.6569 0.6569 0.4317 0.4317 0.3113 0.3113 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20336.37017981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.01718260 PAW double counting = 591993.03627735 -591847.78787630 entropy T*S EENTRO = -0.03882027 eigenvalues EBANDS = -2178.45784861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.73899811 eV energy without entropy = -245.70017784 energy(sigma->0) = -245.72605802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3548576E-01 (-0.3736250E+00) number of electron 184.0000110 magnetization augmentation part 4.9770035 magnetization Broyden mixing: rms(total) = 0.61554E+00 rms(broyden)= 0.61371E+00 rms(prec ) = 0.66915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7791 2.4662 1.1590 1.1590 1.0340 1.0340 0.6948 0.6948 0.4475 0.4475 0.3160 0.3160 0.1794 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20348.10440253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.37714830 PAW double counting = 603010.76174072 -602865.54121526 entropy T*S EENTRO = -0.03669689 eigenvalues EBANDS = -2167.09332514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.77448387 eV energy without entropy = -245.73778698 energy(sigma->0) = -245.76225157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1395241E+00 (-0.3369805E-01) number of electron 184.0000106 magnetization augmentation part 5.0831656 magnetization Broyden mixing: rms(total) = 0.28718E+00 rms(broyden)= 0.28598E+00 rms(prec ) = 0.30426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7949 2.4404 1.2907 1.2907 1.0470 1.0470 0.8506 0.6508 0.6508 0.4232 0.4232 0.3097 0.3097 0.1775 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20347.51601297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.33781953 PAW double counting = 602885.61717908 -602740.38271923 entropy T*S EENTRO = -0.02712196 eigenvalues EBANDS = -2167.52637114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.63495975 eV energy without entropy = -245.60783780 energy(sigma->0) = -245.62591910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4185263E-01 (-0.5823263E-01) number of electron 184.0000104 magnetization augmentation part 5.1230914 magnetization Broyden mixing: rms(total) = 0.34291E+00 rms(broyden)= 0.34238E+00 rms(prec ) = 0.37322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 2.2628 2.2628 1.1948 1.1948 1.0101 1.0101 0.6978 0.6978 0.4501 0.4501 0.3284 0.3284 0.2558 0.2558 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20352.29658274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.33713270 PAW double counting = 601571.27898388 -601426.02104705 entropy T*S EENTRO = -0.05519648 eigenvalues EBANDS = -2162.78236962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.67681238 eV energy without entropy = -245.62161591 energy(sigma->0) = -245.65841356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1102659E-01 (-0.5724968E-01) number of electron 184.0000104 magnetization augmentation part 5.1364057 magnetization Broyden mixing: rms(total) = 0.14971E+00 rms(broyden)= 0.14940E+00 rms(prec ) = 0.16816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8260 2.3732 1.9976 1.3229 1.3229 1.0100 1.0100 0.7105 0.7105 0.4933 0.4933 0.4302 0.3312 0.3312 0.2509 0.2509 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20358.50540555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.35203573 PAW double counting = 599925.49371968 -599780.22115660 entropy T*S EENTRO = -0.01526568 eigenvalues EBANDS = -2156.63198029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.66578579 eV energy without entropy = -245.65052011 energy(sigma->0) = -245.66069723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9377288E-02 (-0.2554205E-02) number of electron 184.0000104 magnetization augmentation part 5.1216076 magnetization Broyden mixing: rms(total) = 0.90472E-01 rms(broyden)= 0.90440E-01 rms(prec ) = 0.96071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 2.6048 1.8149 1.8149 1.2231 1.0254 1.0254 0.7986 0.7986 0.5849 0.5849 0.4280 0.4280 0.3265 0.3265 0.1767 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20361.88806792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.39791957 PAW double counting = 601474.04203318 -601328.77258972 entropy T*S EENTRO = -0.03717585 eigenvalues EBANDS = -2153.26079471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.65640850 eV energy without entropy = -245.61923266 energy(sigma->0) = -245.64401655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2056290E-01 (-0.1890792E-02) number of electron 184.0000104 magnetization augmentation part 5.1426827 magnetization Broyden mixing: rms(total) = 0.15267E+00 rms(broyden)= 0.15262E+00 rms(prec ) = 0.16413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 2.3596 2.3596 1.4682 1.4682 1.0193 1.0193 0.9522 0.9522 0.6666 0.6666 0.4726 0.4726 0.3748 0.3288 0.3288 0.1767 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20366.37916088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.42640561 PAW double counting = 603286.39683085 -603141.12033287 entropy T*S EENTRO = -0.03286853 eigenvalues EBANDS = -2148.83011252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.67697140 eV energy without entropy = -245.64410287 energy(sigma->0) = -245.66601522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5765018E-02 (-0.1631367E-02) number of electron 184.0000104 magnetization augmentation part 5.1217792 magnetization Broyden mixing: rms(total) = 0.16392E+00 rms(broyden)= 0.16388E+00 rms(prec ) = 0.16653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 2.8024 2.8024 1.4998 1.4998 1.0189 1.0189 0.8874 0.8874 0.7507 0.7507 0.5559 0.4907 0.4907 0.3809 0.3286 0.3286 0.1767 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20371.10454703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.47612715 PAW double counting = 604090.20337099 -603944.92740821 entropy T*S EENTRO = -0.03718687 eigenvalues EBANDS = -2144.14382936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.67120638 eV energy without entropy = -245.63401952 energy(sigma->0) = -245.65881076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7978880E-02 (-0.9033458E-03) number of electron 184.0000105 magnetization augmentation part 5.1038314 magnetization Broyden mixing: rms(total) = 0.10561E+00 rms(broyden)= 0.10544E+00 rms(prec ) = 0.10655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9318 2.8472 2.8472 1.6823 1.6823 1.0208 1.0208 0.9592 0.9592 0.9916 0.7038 0.7038 0.5042 0.5042 0.4765 0.4005 0.3287 0.3287 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20375.64788238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.50144318 PAW double counting = 602310.58483055 -602165.30293242 entropy T*S EENTRO = -0.04629002 eigenvalues EBANDS = -2139.63062111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.67918526 eV energy without entropy = -245.63289525 energy(sigma->0) = -245.66375526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8812738E-02 (-0.3736630E-03) number of electron 184.0000105 magnetization augmentation part 5.0929192 magnetization Broyden mixing: rms(total) = 0.72710E-01 rms(broyden)= 0.72532E-01 rms(prec ) = 0.78578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 3.4892 2.6255 1.7851 1.7851 1.0223 1.0223 1.0189 1.0189 1.0155 0.7659 0.7659 0.6477 0.5826 0.4885 0.4885 0.3861 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20378.35520537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.51156830 PAW double counting = 600169.31032608 -600024.02414124 entropy T*S EENTRO = -0.05221254 eigenvalues EBANDS = -2136.94060017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.68799800 eV energy without entropy = -245.63578546 energy(sigma->0) = -245.67059382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5926098E-02 (-0.8804491E-03) number of electron 184.0000105 magnetization augmentation part 5.1016108 magnetization Broyden mixing: rms(total) = 0.11885E+00 rms(broyden)= 0.11883E+00 rms(prec ) = 0.12124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 4.2838 2.5673 1.5561 1.5561 1.3263 1.3263 1.0228 1.0228 0.9713 0.9713 0.7397 0.7397 0.7087 0.4861 0.4861 0.4891 0.3868 0.3287 0.3287 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20381.77363479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.53069558 PAW double counting = 599551.94973730 -599406.65780319 entropy T*S EENTRO = -0.05631140 eigenvalues EBANDS = -2133.54887453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.69392410 eV energy without entropy = -245.63761270 energy(sigma->0) = -245.67515363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4631478E-02 (-0.1611861E-03) number of electron 184.0000105 magnetization augmentation part 5.0957475 magnetization Broyden mixing: rms(total) = 0.77042E-01 rms(broyden)= 0.77036E-01 rms(prec ) = 0.79478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 4.9187 2.6130 2.2441 1.6398 1.6398 1.2234 1.0227 1.0227 0.9863 0.9863 0.7328 0.7328 0.7513 0.6593 0.5476 0.4893 0.4893 0.3859 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20384.26002112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55226331 PAW double counting = 600455.06089833 -600309.76811278 entropy T*S EENTRO = -0.05611813 eigenvalues EBANDS = -2131.08973212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.69855558 eV energy without entropy = -245.64243745 energy(sigma->0) = -245.67984953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3623736E-02 (-0.4811007E-03) number of electron 184.0000105 magnetization augmentation part 5.1102180 magnetization Broyden mixing: rms(total) = 0.50160E-01 rms(broyden)= 0.49978E-01 rms(prec ) = 0.53986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 5.6502 2.9447 2.2721 1.6753 1.6753 1.0233 1.0233 1.0798 1.0798 1.1119 0.8997 0.8997 0.7097 0.7097 0.5463 0.5463 0.4878 0.4878 0.3851 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20385.54509852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55365519 PAW double counting = 601222.86377201 -601077.56794903 entropy T*S EENTRO = -0.04979168 eigenvalues EBANDS = -2129.81903420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70217931 eV energy without entropy = -245.65238763 energy(sigma->0) = -245.68558208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2231762E-02 (-0.1553929E-03) number of electron 184.0000105 magnetization augmentation part 5.1114677 magnetization Broyden mixing: rms(total) = 0.26743E-01 rms(broyden)= 0.26699E-01 rms(prec ) = 0.28487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 6.0513 3.0227 2.3635 1.5587 1.5587 1.3325 1.3325 1.0229 1.0229 0.9526 0.9526 1.0137 0.7221 0.7221 0.5967 0.5625 0.5625 0.4870 0.4870 0.3853 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20386.34168762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55516823 PAW double counting = 601496.34268006 -601351.04719995 entropy T*S EENTRO = -0.04431471 eigenvalues EBANDS = -2129.03132402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70441107 eV energy without entropy = -245.66009637 energy(sigma->0) = -245.68963951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8366075E-03 (-0.8444991E-04) number of electron 184.0000105 magnetization augmentation part 5.1046202 magnetization Broyden mixing: rms(total) = 0.88751E-02 rms(broyden)= 0.87108E-02 rms(prec ) = 0.91408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 6.7897 2.5738 2.5738 1.6382 1.6382 1.4788 1.2955 1.2955 1.0224 1.0224 0.9901 0.9901 0.8103 0.7099 0.7099 0.5940 0.5940 0.5269 0.4865 0.4865 0.3854 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20386.75407288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55966571 PAW double counting = 601425.13820138 -601279.84361420 entropy T*S EENTRO = -0.04840100 eigenvalues EBANDS = -2128.61929364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70524768 eV energy without entropy = -245.65684669 energy(sigma->0) = -245.68911402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1274811E-02 (-0.7123813E-05) number of electron 184.0000105 magnetization augmentation part 5.1055165 magnetization Broyden mixing: rms(total) = 0.26865E-02 rms(broyden)= 0.26812E-02 rms(prec ) = 0.30561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 7.1863 3.3344 2.5146 1.9175 1.5570 1.5570 1.0231 1.0231 1.2295 1.1531 1.1531 0.9297 0.9297 0.8076 0.7040 0.7040 0.5902 0.5902 0.4868 0.4868 0.5200 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.02410797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55857145 PAW double counting = 601335.10870822 -601189.81391087 entropy T*S EENTRO = -0.04821502 eigenvalues EBANDS = -2128.34983523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70652249 eV energy without entropy = -245.65830747 energy(sigma->0) = -245.69045082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1296970E-02 (-0.2174490E-04) number of electron 184.0000105 magnetization augmentation part 5.1087168 magnetization Broyden mixing: rms(total) = 0.15242E-01 rms(broyden)= 0.15215E-01 rms(prec ) = 0.16138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 7.4771 3.4841 2.4409 1.7201 1.5384 1.5384 1.3657 1.3657 1.0226 1.0226 0.9676 0.9676 1.1034 0.9905 0.6898 0.6898 0.6463 0.6463 0.5511 0.5511 0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.19150341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55593613 PAW double counting = 601478.76935917 -601333.47459735 entropy T*S EENTRO = -0.04585632 eigenvalues EBANDS = -2128.18342463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70781946 eV energy without entropy = -245.66196315 energy(sigma->0) = -245.69253402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2051687E-03 (-0.6992872E-05) number of electron 184.0000105 magnetization augmentation part 5.1069140 magnetization Broyden mixing: rms(total) = 0.13950E-01 rms(broyden)= 0.13946E-01 rms(prec ) = 0.14363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 7.6784 3.5651 2.5455 2.0706 1.6537 1.6537 1.4529 1.4529 1.0228 1.0228 1.1409 1.0097 1.0097 0.7696 0.7696 0.7213 0.7213 0.7036 0.7036 0.5585 0.5585 0.4869 0.4869 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.26967404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55632689 PAW double counting = 601471.86109278 -601326.56643432 entropy T*S EENTRO = -0.04675796 eigenvalues EBANDS = -2128.10484492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70802463 eV energy without entropy = -245.66126667 energy(sigma->0) = -245.69243865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3710052E-03 (-0.6235034E-05) number of electron 184.0000105 magnetization augmentation part 5.1052592 magnetization Broyden mixing: rms(total) = 0.44847E-02 rms(broyden)= 0.44509E-02 rms(prec ) = 0.45792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 8.1068 4.0340 2.5110 2.5110 1.7109 1.7109 1.4392 1.4392 1.0233 1.0233 1.1466 1.0425 1.0425 0.8752 0.8752 0.8097 0.8097 0.7132 0.7132 0.6384 0.5620 0.5577 0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.30455471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55579557 PAW double counting = 601350.08877734 -601204.79407618 entropy T*S EENTRO = -0.04830476 eigenvalues EBANDS = -2128.06829983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70839564 eV energy without entropy = -245.66009088 energy(sigma->0) = -245.69229405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2653504E-03 (-0.1469598E-05) number of electron 184.0000105 magnetization augmentation part 5.1054887 magnetization Broyden mixing: rms(total) = 0.17498E-02 rms(broyden)= 0.17481E-02 rms(prec ) = 0.18372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 8.2528 4.4583 2.6204 2.6204 1.7102 1.7102 1.6058 1.3724 1.3724 1.0232 1.0232 1.0306 1.0306 0.8687 0.8687 0.9552 0.9552 0.7130 0.7130 0.7256 0.6764 0.5592 0.5592 0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.30642823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55435420 PAW double counting = 601290.71984201 -601145.42503346 entropy T*S EENTRO = -0.04836607 eigenvalues EBANDS = -2128.06529637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70866099 eV energy without entropy = -245.66029492 energy(sigma->0) = -245.69253897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1427664E-03 (-0.1569943E-05) number of electron 184.0000105 magnetization augmentation part 5.1062277 magnetization Broyden mixing: rms(total) = 0.30291E-02 rms(broyden)= 0.30221E-02 rms(prec ) = 0.31614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 8.5154 5.2617 3.0626 2.5743 1.6935 1.6935 1.5330 1.5330 1.3613 1.3613 1.0234 1.0234 1.0344 1.0344 0.8862 0.8862 0.8867 0.8867 0.7120 0.7120 0.7517 0.6806 0.5577 0.5577 0.4868 0.4868 0.3853 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.28839473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55318282 PAW double counting = 601290.73710354 -601145.44228206 entropy T*S EENTRO = -0.04807370 eigenvalues EBANDS = -2128.08260656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70880375 eV energy without entropy = -245.66073006 energy(sigma->0) = -245.69277919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8791359E-04 (-0.6249744E-06) number of electron 184.0000105 magnetization augmentation part 5.1059601 magnetization Broyden mixing: rms(total) = 0.20863E-02 rms(broyden)= 0.20858E-02 rms(prec ) = 0.21158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 8.6552 5.8012 2.9442 2.5721 2.1776 1.7145 1.7145 1.4425 1.3209 1.3209 1.0233 1.0233 1.1873 1.0461 1.0461 0.8796 0.8796 0.8728 0.8728 0.7121 0.7121 0.7277 0.6812 0.5578 0.5578 0.4868 0.4868 0.3853 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.28429604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55288410 PAW double counting = 601297.84629974 -601152.55157067 entropy T*S EENTRO = -0.04816910 eigenvalues EBANDS = -2128.08630664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70889167 eV energy without entropy = -245.66072257 energy(sigma->0) = -245.69283530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3358664E-04 (-0.3702294E-06) number of electron 184.0000105 magnetization augmentation part 5.1056418 magnetization Broyden mixing: rms(total) = 0.75369E-03 rms(broyden)= 0.74730E-03 rms(prec ) = 0.80505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 8.7109 6.1531 2.9063 2.9063 2.0085 1.8992 1.6860 1.6860 1.3427 1.3427 1.0233 1.0233 1.2225 1.0391 1.0391 0.8829 0.8829 0.9080 0.9080 0.8497 0.7117 0.7117 0.7291 0.6823 0.5579 0.5579 0.4868 0.4868 0.3853 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.28692778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55304820 PAW double counting = 601329.20285692 -601183.90822731 entropy T*S EENTRO = -0.04827324 eigenvalues EBANDS = -2128.08366897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70892525 eV energy without entropy = -245.66065201 energy(sigma->0) = -245.69283417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1849397E-04 (-0.1468512E-06) number of electron 184.0000105 magnetization augmentation part 5.1058374 magnetization Broyden mixing: rms(total) = 0.10148E-02 rms(broyden)= 0.10140E-02 rms(prec ) = 0.10337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 8.7168 6.5379 3.4758 2.6657 2.0338 2.0338 1.7160 1.7160 1.3323 1.3323 1.2895 1.2895 1.0233 1.0233 1.0385 1.0385 0.8863 0.8863 0.8785 0.8785 0.8036 0.7117 0.7117 0.7314 0.6813 0.5579 0.5579 0.4868 0.4868 0.3853 0.3286 0.3286 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.28328944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55290210 PAW double counting = 601343.16556691 -601197.87092392 entropy T*S EENTRO = -0.04811256 eigenvalues EBANDS = -2128.08735377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70894375 eV energy without entropy = -245.66083119 energy(sigma->0) = -245.69290623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1393841E-04 (-0.7242611E-07) number of electron 184.0000105 magnetization augmentation part 5.1057708 magnetization Broyden mixing: rms(total) = 0.55820E-03 rms(broyden)= 0.55796E-03 rms(prec ) = 0.57028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 8.8329 6.8379 3.9722 2.5579 2.5579 2.0192 1.7108 1.7108 1.4287 1.4287 1.3207 1.3207 1.0233 1.0233 1.0377 1.0377 0.8841 0.8841 0.8619 0.8619 0.8779 0.7116 0.7116 0.7370 0.7370 0.6670 0.5580 0.5580 0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.28369870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55285172 PAW double counting = 601332.29419813 -601186.99953615 entropy T*S EENTRO = -0.04818747 eigenvalues EBANDS = -2128.08685216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70895769 eV energy without entropy = -245.66077022 energy(sigma->0) = -245.69289520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8409610E-05 (-0.5928247E-07) number of electron 184.0000105 magnetization augmentation part 5.1057708 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14175.62056134 -Hartree energ DENC = -20387.28513137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.55291388 PAW double counting = 601327.79016049 -601182.49550441 entropy T*S EENTRO = -0.04830622 eigenvalues EBANDS = -2128.08536541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.70896610 eV energy without entropy = -245.66065988 energy(sigma->0) = -245.69286402 -------------------------------------------------------------------------------------------------------- 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 -57.8157 2 -57.2703 3 -57.9649 4 -59.6623 5 -60.0653 6 -58.7623 7 -92.7843 8 -93.7430 9 -93.8237 10-100.7415 11 -92.8510 12 -94.8742 13 -94.4668 14 -94.8935 15 -92.6792 16 -93.7891 17 -78.9093 18 -78.7564 19 -80.3857 20 -80.1486 21 -78.3932 22 -82.2154 23 -82.1377 24 -80.5367 25 -72.0719 26 -72.9469 27 -74.5762 28 -73.3420 29 -73.2266 30 -72.9841 31 -41.6980 32 -41.5449 33 -42.1170 34 -41.3532 35 -41.1661 36 -41.5815 37 -41.5369 38 -41.5375 39 -41.4418 40 -45.0546 41 -45.3480 42 -39.8724 43 -40.2605 44 -40.3986 45 -43.3284 46 -38.9121 47 -40.0756 48 -43.7366 49 -43.9521 50 -42.0639 51 -39.0255 52 -41.1721 53 -42.3960 54 -41.1350 55-117.0814 56 -41.4190 57 -40.3176 58 -43.1565 59 -42.7909 60 -43.0384 61 -45.5686 62 -43.4612 63 -40.6216 64 -41.5881 65 -38.6764 66 -38.7085 67 -41.5259 68 -39.8891 69 -43.9666 70 -43.6677 71 -43.2075 72 -43.3485 E-fermi : -4.3604 XC(G=0): -1.0770 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.8180 2.00000 2 -26.4391 2.00000 3 -25.0241 2.00000 4 -24.5067 2.00000 5 -23.7199 2.00000 6 -22.9468 2.00000 7 -22.3167 2.00000 8 -22.0843 2.00000 9 -21.4053 2.00000 10 -21.1942 2.00000 11 -20.9883 2.00000 12 -19.8150 2.00000 13 -19.6119 2.00000 14 -18.7703 2.00000 15 -18.6037 2.00000 16 -17.1142 2.00000 17 -16.6196 2.00000 18 -16.3368 2.00000 19 -16.2804 2.00000 20 -15.6735 2.00000 21 -14.4248 2.00000 22 -14.1830 2.00000 23 -14.0351 2.00000 24 -13.7366 2.00000 25 -13.6180 2.00000 26 -13.1574 2.00000 27 -13.0330 2.00000 28 -12.6591 2.00000 29 -12.3796 2.00000 30 -12.3133 2.00000 31 -12.2740 2.00000 32 -12.1969 2.00000 33 -11.9865 2.00000 34 -11.7985 2.00000 35 -11.6987 2.00000 36 -11.6425 2.00000 37 -11.4951 2.00000 38 -11.0254 2.00000 39 -10.8868 2.00000 40 -10.8617 2.00000 41 -10.8220 2.00000 42 -10.6426 2.00000 43 -10.4140 2.00000 44 -10.1465 2.00000 45 -10.0191 2.00000 46 -9.9420 2.00000 47 -9.7917 2.00000 48 -9.7354 2.00000 49 -9.5881 2.00000 50 -9.3480 2.00000 51 -9.3431 2.00000 52 -9.2886 2.00000 53 -9.2288 2.00000 54 -9.1222 2.00000 55 -8.9698 2.00000 56 -8.8806 2.00000 57 -8.7662 2.00000 58 -8.5476 2.00000 59 -8.3394 2.00000 60 -8.1689 2.00000 61 -8.0814 2.00000 62 -8.0226 2.00000 63 -7.9273 2.00000 64 -7.6825 2.00000 65 -7.6349 2.00000 66 -7.5332 2.00000 67 -7.4935 2.00000 68 -7.4386 2.00000 69 -7.3810 2.00000 70 -7.2252 2.00000 71 -7.2086 2.00000 72 -7.1086 2.00000 73 -7.0004 2.00000 74 -6.9791 2.00000 75 -6.7924 2.00000 76 -6.7057 2.00000 77 -6.5393 2.00000 78 -6.5190 2.00000 79 -6.4342 2.00000 80 -6.3099 2.00000 81 -6.2219 2.00000 82 -6.1664 2.00000 83 -5.9796 2.00000 84 -5.9298 2.00000 85 -5.8165 2.00000 86 -5.6881 2.00000 87 -5.6218 2.00000 88 -5.3320 2.00000 89 -4.9238 2.00050 90 -4.6666 2.05249 91 -4.5128 1.95917 92 -4.3938 1.27835 93 -4.3348 0.78552 94 -4.1611 -0.04953 95 -3.9941 -0.02651 96 -3.3802 -0.00000 97 -2.7354 -0.00000 98 -2.4653 -0.00000 99 -2.0626 -0.00000 100 -1.9643 -0.00000 101 -1.3826 -0.00000 102 -1.3596 -0.00000 103 -1.2432 -0.00000 104 -0.8207 -0.00000 105 -0.6939 -0.00000 106 -0.5731 -0.00000 107 -0.3895 -0.00000 108 -0.2511 -0.00000 109 -0.1921 -0.00000 110 -0.0362 -0.00000 111 -0.0034 -0.00000 112 0.0662 -0.00000 113 0.1144 -0.00000 114 0.1434 -0.00000 115 0.1690 -0.00000 116 0.3039 -0.00000 117 0.3385 -0.00000 118 0.3673 -0.00000 119 0.4018 -0.00000 120 0.4940 -0.00000 121 0.5194 -0.00000 122 0.5864 -0.00000 123 0.6057 -0.00000 124 0.6488 -0.00000 125 0.6636 -0.00000 126 0.7053 -0.00000 127 0.7649 -0.00000 128 0.7799 -0.00000 129 0.8036 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.191 13.552 0.001 0.002 -0.003 -0.003 -0.008 0.008 13.552 18.021 0.001 0.003 -0.004 -0.004 -0.010 0.011 0.001 0.001 -4.330 0.001 -0.002 8.475 -0.002 0.003 0.002 0.003 0.001 -4.327 0.001 -0.002 8.469 -0.002 -0.003 -0.004 -0.002 0.001 -4.324 0.003 -0.002 8.463 -0.003 -0.004 8.475 -0.002 0.003 -18.723 0.004 -0.007 -0.008 -0.010 -0.002 8.469 -0.002 0.004 -18.714 0.003 0.008 0.011 0.003 -0.002 8.463 -0.007 0.003 -18.702 total augmentation occupancy for first ion, spin component: 1 6.966 -2.909 0.063 0.177 -0.083 0.009 0.026 -0.015 -2.909 1.246 -0.057 -0.136 0.093 -0.005 -0.014 0.010 0.063 -0.057 1.564 0.005 -0.011 0.134 -0.002 0.003 0.177 -0.136 0.005 1.538 -0.036 -0.002 0.124 -0.006 -0.083 0.093 -0.011 -0.036 1.566 0.003 -0.006 0.120 0.009 -0.005 0.134 -0.002 0.003 0.012 -0.000 0.000 0.026 -0.014 -0.002 0.124 -0.006 -0.000 0.010 -0.001 -0.015 0.010 0.003 -0.006 0.120 0.000 -0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4656.00935 4006.42237 5513.17632 272.94235 -406.88218 1314.68914 Hartree 6553.31265 6028.64445 7805.29189 349.53162 -403.59716 1210.48529 E(xc) -709.73556 -712.26706 -711.73847 1.23527 -1.62353 0.76792 Local -13175.31841-11940.19131-15315.99024 -661.99002 834.81406 -2523.92076 n-local -17.41027 14.90796 -15.23224 -22.42778 24.38627 -4.60532 augment -6.55593 -6.29359 -4.54020 1.01680 -0.50143 0.70212 Kinetic 2672.40348 2704.44333 2725.67904 10.96210 5.51321 -15.17990 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.5319516 108.4288950 9.4088385 -48.7296614 52.1092433 -17.0615088 in kB -2.5869737 19.3024797 1.6749586 -8.6748399 9.2764720 -3.0372847 external PRESSURE = 6.1301549 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.904E+02 -.348E+02 -.112E+03 -.878E+02 0.337E+02 0.110E+03 -.368E+01 0.153E+01 0.248E+01 -.671E-03 -.245E-04 -.546E-04 0.536E+02 0.182E+03 0.432E+02 -.529E+02 -.179E+03 -.434E+02 -.239E+00 -.220E+01 0.312E+00 -.567E-03 -.276E-03 -.218E-03 0.156E+03 0.107E+03 0.161E+02 -.155E+03 -.105E+03 -.155E+02 -.954E-01 -.317E+01 -.551E+00 -.476E-03 -.548E-05 -.585E-04 -.229E+02 -.907E+02 -.977E+02 0.201E+02 0.965E+02 0.972E+02 0.549E+01 -.806E+01 0.133E+01 0.347E-02 -.129E-02 -.188E-02 0.414E+02 -.103E+03 0.444E+02 -.363E+02 0.106E+03 -.360E+02 -.181E+01 -.231E+01 -.570E+01 0.401E-02 -.405E-03 -.151E-02 0.398E+02 -.184E+03 -.866E+02 -.405E+02 0.186E+03 0.895E+02 -.144E+01 0.462E-01 -.885E+00 0.182E-02 0.939E-04 -.115E-03 0.868E+02 0.444E+02 0.919E+01 -.855E+02 -.464E+02 -.954E+01 0.102E+01 0.386E+01 0.217E+00 -.761E-03 -.162E-03 -.216E-03 0.108E+03 0.149E+02 -.388E+02 -.109E+03 -.185E+02 0.396E+02 0.401E+00 0.383E+01 -.121E+01 -.554E-03 -.104E-04 -.688E-04 -.634E+01 -.117E+03 0.414E+02 0.919E+01 0.123E+03 -.415E+02 -.377E+01 -.813E+01 -.123E+01 -.184E-02 0.254E-04 -.289E-03 -.264E+02 0.147E+03 0.156E+02 0.119E+03 -.423E+03 -.906E+02 0.283E+02 -.987E+02 -.366E+02 0.105E-02 -.122E-02 0.827E-03 0.224E+02 0.167E+03 -.530E+02 -.223E+02 -.167E+03 0.525E+02 0.975E+00 -.199E+01 -.462E+01 -.131E-02 -.778E-03 0.689E-03 0.315E+02 -.698E+02 0.172E+03 -.336E+02 0.738E+02 -.165E+03 0.413E+01 -.186E+01 -.115E+02 0.751E-02 -.712E-03 -.522E-02 -.462E+02 -.907E+02 -.570E+02 0.437E+02 0.951E+02 0.606E+02 0.709E+01 -.987E+01 -.204E+01 0.192E-02 -.137E-02 -.160E-02 -.245E+03 0.429E+02 0.304E+02 0.248E+03 -.506E+02 -.333E+02 -.238E+01 0.103E+02 0.953E+00 0.157E-02 0.183E-02 -.195E-02 0.490E+02 0.136E+03 0.129E+03 -.506E+02 -.135E+03 -.126E+03 -.837E+01 -.724E+01 -.158E+02 0.183E-02 0.658E-03 -.648E-03 0.737E+02 0.113E+03 -.107E+03 -.773E+02 -.115E+03 0.112E+03 0.376E+01 -.291E+01 -.527E+01 0.178E-02 0.111E-03 0.151E-03 -.913E+02 -.148E+03 0.217E+03 0.123E+03 0.163E+03 -.220E+03 -.355E+02 -.161E+02 0.231E+01 -.104E-02 -.801E-04 -.584E-03 0.404E+01 0.136E+02 -.760E+02 0.267E+01 -.243E+02 0.893E+02 -.387E+01 0.124E+02 -.122E+02 -.189E-02 -.439E-03 -.332E-03 0.578E+02 -.677E+02 0.247E+03 -.269E+02 0.499E+02 -.246E+03 -.300E+02 0.167E+02 0.754E+00 -.771E-03 -.370E-04 -.199E-03 0.213E+03 -.224E+03 -.287E+02 -.191E+03 0.250E+03 0.121E+02 -.184E+02 -.267E+02 0.152E+02 -.747E-03 -.189E-04 -.484E-04 -.160E+03 0.213E+02 0.242E+03 0.162E+03 -.318E+02 -.250E+03 -.261E+01 0.144E+02 0.105E+02 0.271E-02 0.463E-04 -.129E-02 -.166E+03 0.102E+03 -.127E+02 0.170E+03 -.114E+03 0.123E+02 -.316E+01 0.998E+01 -.626E+00 0.554E-02 0.100E-02 -.438E-02 -.789E+02 -.132E+03 0.237E+03 0.641E+02 0.106E+03 -.253E+03 0.154E+02 0.278E+02 0.127E+02 0.262E-02 -.608E-02 -.364E-02 -.331E+03 -.925E+02 -.833E+02 0.355E+03 0.707E+02 0.802E+02 -.242E+02 0.267E+02 0.463E+01 0.799E-03 -.172E-02 -.170E-02 -.273E+02 -.783E+01 0.846E+01 0.358E+02 0.109E+02 -.444E+01 -.918E+01 -.282E+01 -.493E+01 -.160E-02 -.800E-03 0.413E-03 0.131E+03 0.125E+02 -.202E+03 -.135E+03 -.179E+02 0.204E+03 0.324E+01 0.484E+01 -.118E+01 -.136E-02 -.143E-03 0.109E-02 0.126E+03 -.924E+02 -.240E+03 -.141E+03 0.980E+02 0.268E+03 0.121E+02 -.630E+01 -.238E+02 0.411E-02 -.870E-03 -.677E-03 -.439E+02 0.141E+03 -.270E+02 0.388E+02 -.136E+03 0.406E+02 0.886E+01 0.434E+01 0.123E+00 0.256E-02 0.887E-03 -.890E-03 -.766E+02 0.907E+02 -.226E+03 0.642E+02 -.960E+02 0.234E+03 0.131E+02 0.320E+01 -.880E+01 0.143E-02 0.385E-03 -.856E-05 -.789E+02 0.217E+03 0.121E+03 0.649E+02 -.226E+03 -.133E+03 0.191E+02 0.618E+01 0.113E+02 0.133E-02 0.780E-03 -.430E-03 0.451E+02 0.286E+02 -.687E+02 -.469E+02 -.312E+02 0.724E+02 0.197E+01 0.275E+01 -.384E+01 -.163E-03 -.127E-04 0.902E-05 0.116E+02 -.709E+02 -.444E+02 -.108E+02 0.749E+02 0.460E+02 -.546E+00 -.467E+01 -.176E+01 -.169E-03 0.193E-04 0.850E-06 0.370E+02 -.197E+02 0.743E+02 -.388E+02 0.204E+02 -.760E+02 0.440E+01 -.475E+00 0.313E+01 -.147E-03 -.788E-05 -.745E-04 0.243E+02 0.629E+02 -.506E+02 -.249E+02 -.654E+02 0.562E+02 0.508E+00 0.209E+01 -.515E+01 -.151E-03 -.735E-04 -.302E-04 -.399E+02 0.573E+02 0.364E+02 0.451E+02 -.591E+02 -.385E+02 -.498E+01 0.165E+01 0.192E+01 -.126E-03 -.953E-04 -.844E-04 0.496E+02 0.585E+02 0.427E+02 -.553E+02 -.612E+02 -.472E+02 0.445E+01 0.204E+01 0.359E+01 -.119E-03 -.522E-04 -.463E-04 0.692E+02 0.163E+02 0.456E+02 -.724E+02 -.159E+02 -.489E+02 0.367E+01 -.287E+00 0.365E+01 -.113E-03 0.438E-05 -.172E-04 0.530E+02 0.422E+02 -.461E+02 -.548E+02 -.441E+02 0.499E+02 0.203E+01 0.208E+01 -.425E+01 -.119E-03 0.471E-06 -.133E-05 -.310E+00 0.630E+02 0.275E+02 0.299E+01 -.659E+02 -.290E+02 -.346E+01 0.310E+01 0.167E+01 -.114E-03 -.107E-04 -.223E-04 0.590E+02 -.687E+02 0.929E+02 -.643E+02 0.750E+02 -.997E+02 0.455E+01 -.537E+01 0.592E+01 -.126E-03 0.338E-05 -.378E-04 0.117E+03 -.161E+02 -.481E+02 -.128E+03 0.152E+02 0.539E+02 0.902E+01 0.470E+00 -.435E+01 -.117E-03 -.250E-05 -.323E-05 -.116E+02 -.261E+02 0.429E+02 0.120E+02 0.262E+02 -.439E+02 -.572E+00 -.686E+00 0.231E+01 -.424E-03 -.539E-04 -.337E-03 0.137E+02 -.598E+02 -.196E+02 -.145E+02 0.623E+02 0.212E+02 0.789E+00 -.263E+01 -.147E+01 -.391E-03 0.164E-03 0.890E-04 0.135E+02 0.378E+02 -.473E+01 -.133E+02 -.367E+02 0.442E+01 0.255E-01 0.359E+00 -.200E-01 0.193E-03 -.332E-03 0.520E-04 0.228E+02 -.423E+01 0.528E+02 -.273E+02 0.239E+01 -.595E+02 0.255E+01 0.177E+01 0.337E+01 0.375E-03 -.411E-03 -.807E-03 0.170E+02 0.549E+02 0.711E+01 -.172E+02 -.552E+02 -.708E+01 0.118E+01 0.104E+01 0.165E+01 -.284E-03 -.210E-03 -.508E-04 -.969E+01 0.484E+02 -.231E+02 0.120E+02 -.505E+02 0.244E+02 -.252E+01 0.168E+01 -.427E+00 -.258E-03 -.202E-03 0.240E-03 0.884E+02 -.788E+01 -.195E+02 -.945E+02 0.937E+01 0.186E+02 0.671E+01 -.877E+00 0.191E+01 -.253E-03 -.232E-04 0.121E-03 -.286E+02 -.300E+02 -.790E+02 0.321E+02 0.337E+02 0.842E+02 -.505E+01 -.257E+01 -.436E+01 -.188E-03 0.242E-06 0.281E-03 0.983E+01 -.277E+02 0.451E+02 -.125E+02 0.287E+02 -.475E+02 0.903E+00 -.132E+01 0.178E+01 0.235E-02 -.373E-03 -.104E-02 -.290E+02 -.836E+01 -.406E+02 0.290E+02 0.844E+01 0.406E+02 -.245E-01 -.538E-01 -.502E-01 0.252E-03 -.316E-04 -.822E-04 -.304E+02 -.128E+02 -.723E+02 0.303E+02 0.122E+02 0.725E+02 -.121E+01 0.482E+00 -.313E+01 0.550E-03 -.228E-03 -.320E-04 -.696E+02 -.128E+02 0.113E+01 0.734E+02 0.151E+02 -.997E-01 -.171E+01 0.880E+00 -.612E+00 0.930E-03 -.186E-03 -.159E-02 -.327E+02 -.126E+02 0.404E+02 0.323E+02 0.964E+01 -.414E+02 -.172E+00 -.612E+00 -.930E-01 0.979E-05 -.386E-02 -.146E-02 -.221E+01 0.163E+02 -.533E+01 -.124E+03 0.365E+03 0.116E+03 0.313E+01 -.656E+01 0.132E+01 0.752E-04 -.275E-03 0.427E-03 0.121E+02 -.293E+02 0.356E+02 -.121E+02 0.293E+02 -.354E+02 0.535E+00 -.508E+00 0.533E+00 -.507E-04 0.157E-03 -.677E-03 0.232E+02 -.399E+02 0.144E+01 -.235E+02 0.390E+02 -.162E+01 0.514E-01 -.124E+00 -.275E-01 0.559E-03 0.275E-03 -.590E-04 0.274E+01 -.863E+02 0.158E+02 -.296E+01 0.929E+02 -.187E+02 -.296E+00 -.526E+01 0.273E+01 0.359E-03 0.323E-04 -.648E-04 0.119E+01 -.350E+02 -.758E+02 -.104E+01 0.353E+02 0.809E+02 -.147E+00 -.193E+00 -.543E+01 0.331E-03 0.190E-04 0.781E-04 0.610E+02 -.157E+02 -.103E+01 -.671E+02 0.131E+02 -.302E+00 0.453E+01 0.324E+01 0.144E+01 0.720E-03 0.140E-03 0.553E-04 -.560E+02 -.887E+02 0.666E+02 0.583E+02 0.919E+02 -.693E+02 -.320E+01 -.516E+01 0.290E+01 0.218E-03 -.698E-03 -.272E-03 -.488E+02 -.803E+02 -.324E+02 0.488E+02 0.786E+02 0.321E+02 -.777E+00 -.330E+01 -.124E+01 0.109E-03 -.160E-03 -.129E-03 -.536E+02 0.114E+02 0.438E+02 0.537E+02 -.110E+02 -.450E+02 -.103E+01 -.297E+00 0.248E+01 0.892E-04 0.114E-02 -.538E-03 -.749E+02 0.149E+02 -.186E+02 0.777E+02 -.150E+02 0.210E+02 -.289E+01 0.248E+00 -.163E+01 0.113E-03 0.285E-03 -.324E-03 0.394E+02 0.453E+02 0.504E+01 -.407E+02 -.461E+02 -.478E+01 0.226E+01 0.765E+00 -.495E+00 0.460E-03 -.120E-03 -.138E-03 0.108E+02 0.664E+01 0.540E+02 -.107E+02 -.642E+01 -.545E+02 0.788E+00 -.110E+01 0.172E+01 0.621E-03 0.309E-03 -.224E-03 0.415E+02 0.239E+01 -.283E+02 -.459E+02 0.156E+01 0.278E+02 0.297E+01 -.239E+01 0.443E+00 0.556E-03 -.263E-04 0.200E-03 0.173E+02 0.595E+02 -.276E+02 -.181E+02 -.611E+02 0.279E+02 0.801E+00 0.263E+01 -.300E+00 0.350E-03 -.398E-04 0.826E-04 -.392E+02 -.565E+02 -.565E+02 0.424E+02 0.668E+02 0.590E+02 -.233E+01 -.792E+01 -.176E+01 0.287E-03 0.111E-03 -.248E-04 -.720E+02 0.633E+02 -.434E+02 0.761E+02 -.670E+02 0.445E+02 -.485E+01 0.438E+01 -.115E+01 0.196E-03 0.841E-04 -.290E-04 -.731E+02 0.139E+02 0.593E+02 0.763E+02 -.131E+02 -.621E+02 -.463E+01 -.135E+01 0.366E+01 0.192E-03 0.242E-03 -.562E-04 -.422E+02 0.766E+02 -.383E+02 0.439E+02 -.800E+02 0.416E+02 -.217E+01 0.384E+01 -.438E+01 0.214E-03 0.117E-03 -.585E-04 ----------------------------------------------------------------------------------------------- 0.105E+02 0.704E+02 0.718E+02 -.711E-13 -.441E-12 -.853E-13 -.106E+02 -.704E+02 -.718E+02 0.393E-01 -.150E-01 -.315E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.17171 10.57360 4.71969 -1.142400 0.514427 0.081891 7.66538 8.00342 3.81800 0.467183 0.277095 0.160238 3.75558 9.16079 3.19545 0.681085 -0.403898 -0.003154 18.20123 12.75996 7.53177 2.792089 -2.268821 0.799914 14.80396 11.61711 5.50726 3.355975 0.716345 2.672082 18.13399 15.53873 7.65363 -2.108889 2.406929 2.069902 7.74521 9.81602 4.03487 2.265725 1.864055 -0.133596 4.76892 10.75145 3.44833 -1.088198 0.281993 -0.461492 10.77599 10.79455 5.30154 -0.923994 -1.713961 -1.256111 14.16718 9.55351 6.52036 120.542231 -374.557617 -111.607646 11.03112 8.58703 7.21096 1.101849 -1.941899 -5.145588 17.40764 11.27885 6.15339 1.960590 2.171622 -3.716528 19.13378 14.45224 6.89377 4.594760 -5.419330 1.499242 19.18702 8.31147 6.79105 1.157531 2.651554 -1.942224 17.66760 6.35842 5.82241 -10.024586 -6.063997 -12.702310 17.22817 7.45047 8.61912 0.170801 -4.286837 -0.655994 8.23834 10.85664 2.76688 -3.490745 -1.035010 -1.285814 9.08649 9.86251 5.01396 2.836910 1.788244 1.220631 5.47306 11.11159 1.94517 0.867575 -1.038795 1.596166 3.69978 12.05061 3.68175 3.571206 -0.092682 -1.366619 19.14784 11.27513 4.09589 -0.874414 3.852570 2.970209 18.12290 9.84376 7.09581 1.576591 -2.235923 -1.045958 19.19946 14.20724 5.30715 0.620183 1.752443 -3.312825 20.83318 14.58954 7.27936 -0.588704 4.857971 1.479359 12.01983 9.79847 6.26710 -0.684963 0.234627 -0.903414 10.06706 9.36647 8.28077 -0.318746 -0.491065 0.575173 17.23109 10.93737 7.72924 -3.057155 -0.721521 4.432782 17.94493 7.22130 6.92297 3.753022 9.396132 13.766708 18.28449 7.72736 9.89331 0.652696 -2.158525 -0.253047 18.51421 5.13971 5.22858 5.064180 -3.514268 -1.155689 5.73348 9.96884 5.54790 0.206787 0.162577 -0.191064 6.29657 11.62355 5.10902 0.249972 -0.690511 -0.225799 7.33568 10.92329 2.16586 2.612207 0.239110 1.443517 7.55157 7.60430 4.82139 -0.077546 -0.332769 0.398496 8.63368 7.68149 3.43504 0.194682 -0.148470 -0.132225 6.88823 7.65365 3.19884 -1.171984 -0.724056 -0.948365 2.96487 9.23463 2.40969 0.440546 0.082253 0.411965 3.31743 8.71785 4.12419 0.239093 0.264189 -0.470239 4.55323 8.45177 2.81831 -0.785483 0.214469 0.240532 4.99007 11.66174 1.35127 -0.802087 0.894346 -0.897934 2.87862 11.98093 4.08533 -2.647693 -0.462151 1.387950 11.22937 11.23995 3.81598 -0.137361 -0.524897 1.370576 10.39985 12.04491 6.02234 -0.009440 -0.161249 0.125757 14.08893 6.90967 7.06679 0.292097 1.521863 -0.330885 14.15684 11.33763 4.67577 -1.953679 -0.069620 -3.350034 10.13480 7.75715 6.07775 0.913407 0.751264 1.683745 12.22923 7.76888 7.54411 -0.251126 -0.371130 0.895655 9.08354 9.52628 8.03134 0.643105 0.622410 1.027379 10.76032 9.76269 8.91384 -1.526103 1.116758 0.847176 16.48050 11.93902 5.11764 -1.760236 -0.257860 -0.546347 19.22654 10.82137 9.98858 -0.035218 0.029241 -0.079187 18.67203 12.59148 8.72431 -1.274742 -0.153577 -2.876763 18.83554 11.32292 6.86750 2.085537 3.178957 0.412633 19.33521 12.80026 4.60085 -0.567777 -3.533861 -1.147422 14.05321 9.89795 6.61866 -122.910458 375.168345 112.261867 13.32742 12.01841 4.00533 0.494950 -0.566239 0.799857 15.37879 13.84534 6.24809 -0.266191 -1.100646 -0.207684 18.18714 16.48162 7.16372 -0.514320 1.352901 -0.176821 18.18010 15.57621 8.75517 0.005803 0.086555 -0.360548 17.29242 14.92565 7.34565 -1.595089 0.566364 0.110265 19.69207 15.01028 4.88830 -0.816535 -1.896864 0.280500 21.02028 15.71426 7.69085 -0.828349 -5.006908 -1.612813 19.77504 8.43977 5.30915 -0.920941 0.052223 1.266340 20.42364 8.19958 7.57071 -0.063900 0.157391 0.770801 16.21426 5.79875 6.21073 0.992501 -0.012276 -0.228593 17.17927 7.24234 4.48902 0.923530 -0.869235 1.265422 16.18029 8.34029 8.47315 -1.442224 1.554978 0.017430 16.78197 5.96444 8.80276 0.053275 1.054717 -0.038207 18.56430 8.63934 10.08763 0.881528 2.435730 0.727043 19.05438 7.04099 10.05722 -0.800919 0.690855 -0.019769 19.34672 5.38918 4.60242 -1.373273 -0.562946 0.826718 18.89575 4.50206 5.98540 -0.425733 0.425910 -1.107212 ----------------------------------------------------------------------------------- total drift: -0.017335 -0.023235 -0.030330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -245.7089660961 eV energy without entropy= -245.6606598761 energy(sigma->0) = -245.69286402 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.463 0.013 2.146 2 0.679 1.547 0.019 2.245 3 0.667 1.468 0.016 2.151 4 0.712 1.143 0.008 1.863 5 0.822 1.014 0.008 1.844 6 0.686 1.604 0.019 2.309 7 0.672 0.947 0.318 1.937 8 0.667 0.910 0.286 1.864 9 0.676 0.803 0.151 1.629 10 1.124 1.015 0.106 2.246 11 0.689 0.973 0.240 1.902 12 0.731 0.838 0.264 1.833 13 0.699 0.990 0.350 2.039 14 0.698 0.909 0.213 1.820 15 0.725 1.184 0.443 2.352 16 0.695 0.987 0.227 1.909 17 1.261 2.853 0.009 4.123 18 1.242 2.876 0.004 4.122 19 1.239 2.965 0.010 4.214 20 1.239 2.973 0.011 4.223 21 1.309 2.573 0.001 3.884 22 1.267 2.819 0.012 4.098 23 1.252 2.930 0.010 4.193 24 1.269 2.783 0.007 4.059 25 1.002 1.994 0.005 3.001 26 0.952 2.279 0.013 3.244 27 1.119 1.828 0.021 2.969 28 1.012 2.348 0.010 3.370 29 0.972 2.253 0.015 3.240 30 0.988 2.214 0.015 3.216 31 0.157 0.002 0.000 0.160 32 0.154 0.002 0.000 0.156 33 0.126 0.004 0.000 0.130 34 0.164 0.002 0.000 0.166 35 0.163 0.002 0.000 0.165 36 0.173 0.003 0.000 0.175 37 0.158 0.002 0.000 0.160 38 0.158 0.002 0.000 0.160 39 0.156 0.002 0.000 0.158 40 0.162 0.007 0.001 0.169 41 0.171 0.008 0.001 0.179 42 0.135 0.000 0.000 0.135 43 0.149 0.001 0.000 0.150 44 0.098 0.000 0.000 0.098 45 0.154 0.003 0.000 0.157 46 0.134 0.000 0.000 0.135 47 0.149 0.001 0.000 0.150 48 0.150 0.004 0.000 0.155 49 0.156 0.004 0.000 0.161 50 0.129 0.001 0.000 0.130 51 0.109 0.000 0.000 0.109 52 0.125 0.001 0.000 0.126 53 0.122 0.001 0.000 0.124 54 0.085 0.001 0.000 0.086 55 0.468 0.005 0.000 0.474 56 0.104 0.000 0.000 0.104 57 0.099 0.000 0.000 0.099 58 0.167 0.003 0.000 0.169 59 0.156 0.002 0.000 0.158 60 0.161 0.003 0.000 0.164 61 0.137 0.004 0.000 0.142 62 0.110 0.002 0.000 0.112 63 0.136 0.001 0.000 0.137 64 0.151 0.001 0.000 0.152 65 0.143 0.000 0.000 0.143 66 0.136 0.000 0.000 0.137 67 0.163 0.001 0.000 0.164 68 0.144 0.001 0.000 0.145 69 0.170 0.005 0.000 0.176 70 0.153 0.004 0.000 0.157 71 0.148 0.003 0.000 0.151 72 0.151 0.003 0.000 0.155 -------------------------------------------------- tot 34.07 53.57 2.83 90.47 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 763.843 User time (sec): 679.225 System time (sec): 84.618 Elapsed time (sec): 764.326 Maximum memory used (kb): 1329212. Average memory used (kb): N/A Minor page faults: 453747 Major page faults: 0 Voluntary context switches: 13485