vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:50:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.367 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.363 0.459 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.458 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.625 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.636 0.727 0.505- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.344 0.545 0.523- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.239 0.547 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.220 0.402 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.434 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.358 0.601 0.599- 33 0.98 7 1.66 18 0.289 0.543 0.516- 9 1.64 7 1.65 19 0.442 0.616 0.506- 40 0.97 8 1.69 20 0.441 0.633 0.326- 41 0.97 8 1.67 21 0.533 0.601 0.383- 54 0.99 12 1.67 22 0.581 0.495 0.321- 12 1.64 14 1.64 23 0.563 0.726 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.317- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76 26 0.214 0.423 0.405- 48 1.02 49 1.02 11 1.72 27 0.147 0.500 0.719- 50 1.02 51 1.02 10 1.73 28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76 29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72 30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.620 0.395- 1 1.10 33 0.387 0.620 0.589- 17 0.98 34 0.355 0.421 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.494 0.508 0.390- 3 1.09 38 0.449 0.474 0.330- 3 1.10 39 0.452 0.463 0.448- 3 1.10 40 0.473 0.630 0.513- 19 0.97 41 0.472 0.632 0.309- 20 0.97 42 0.237 0.592 0.637- 9 1.49 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.388 0.713- 10 1.49 45 0.229 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.357 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.383- 26 1.02 50 0.146 0.550 0.734- 27 1.02 51 0.119 0.486 0.685- 27 1.02 52 0.658 0.604 0.369- 4 1.10 53 0.623 0.622 0.277- 4 1.11 54 0.538 0.650 0.379- 21 0.99 55 0.623 0.500 0.507- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.696 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.432 0.220- 14 1.49 64 0.604 0.450 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.259 0.289- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.685 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.221 0.194- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.367261580 0.571053640 0.412456830 0.363346150 0.459329000 0.557437730 0.458056440 0.498653880 0.393128910 0.624576510 0.621756650 0.350703730 0.591324270 0.527055150 0.503304070 0.635559950 0.727049320 0.504817270 0.344379460 0.544518420 0.522814080 0.428847770 0.580711290 0.407982960 0.239109810 0.547433200 0.556883320 0.197063940 0.460985550 0.698626700 0.219992420 0.401552570 0.515981540 0.581352420 0.560004840 0.388476200 0.617974340 0.710097070 0.387480210 0.574280140 0.434475350 0.248618840 0.543101930 0.299843170 0.314804930 0.641308660 0.330823480 0.316703610 0.357572070 0.601344800 0.598682060 0.289471200 0.542723090 0.515619040 0.442085380 0.616321500 0.506486740 0.441031780 0.633416590 0.325539770 0.533120160 0.601305640 0.383425880 0.580614690 0.495446020 0.321088000 0.563072310 0.725549680 0.376082630 0.645189570 0.759691120 0.317427720 0.219461100 0.469253110 0.591095660 0.213893560 0.422544230 0.405450700 0.146592880 0.499952690 0.718922030 0.586749720 0.356320370 0.291568490 0.682271940 0.377089370 0.265424190 0.519348250 0.256741180 0.227731940 0.357815030 0.535328340 0.359748690 0.352200270 0.619676600 0.395033590 0.387469300 0.619579340 0.588969450 0.354708830 0.420726980 0.508093870 0.347632590 0.445481430 0.621090440 0.399661770 0.458075310 0.567411430 0.493996430 0.507545330 0.390488060 0.448702820 0.474495220 0.330027560 0.451586820 0.463401000 0.447759700 0.473074780 0.629521210 0.513192080 0.472419140 0.631927450 0.309072940 0.237411430 0.591596420 0.637130220 0.210208400 0.575471960 0.485291230 0.190368850 0.387910700 0.712902010 0.228598040 0.490187310 0.764661540 0.263243650 0.364962520 0.521861020 0.182366000 0.357015540 0.542669710 0.240920720 0.437451990 0.369663710 0.185951680 0.446240300 0.383481080 0.145821500 0.549608670 0.733696730 0.118575380 0.486206460 0.685261920 0.658160470 0.603899040 0.368853000 0.622720390 0.622294790 0.277062380 0.537901920 0.650335430 0.379345900 0.623272390 0.500062650 0.507148020 0.564810080 0.491901650 0.522833440 0.591939650 0.567592780 0.552920370 0.630259730 0.779820410 0.522872970 0.671130520 0.715597020 0.514092240 0.616541820 0.696446680 0.552465370 0.551983460 0.771035490 0.372875830 0.663106490 0.795311780 0.342533480 0.526666890 0.432259620 0.219613300 0.603523530 0.450310420 0.170935330 0.563090690 0.249099820 0.376014910 0.506304590 0.337845310 0.358102370 0.650647950 0.336866790 0.414207170 0.645224860 0.259393200 0.288503120 0.695808770 0.417674380 0.295766130 0.685378770 0.379862710 0.198092070 0.496981500 0.279737990 0.187014940 0.536724010 0.221136230 0.194026560 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) 0.36726158 0.57105364 0.41245683 0.36334615 0.45932900 0.55743773 0.45805644 0.49865388 0.39312891 0.62457651 0.62175665 0.35070373 0.59132427 0.52705515 0.50330407 0.63555995 0.72704932 0.50481727 0.34437946 0.54451842 0.52281408 0.42884777 0.58071129 0.40798296 0.23910981 0.54743320 0.55688332 0.19706394 0.46098555 0.69862670 0.21999242 0.40155257 0.51598154 0.58135242 0.56000484 0.38847620 0.61797434 0.71009707 0.38748021 0.57428014 0.43447535 0.24861884 0.54310193 0.29984317 0.31480493 0.64130866 0.33082348 0.31670361 0.35757207 0.60134480 0.59868206 0.28947120 0.54272309 0.51561904 0.44208538 0.61632150 0.50648674 0.44103178 0.63341659 0.32553977 0.53312016 0.60130564 0.38342588 0.58061469 0.49544602 0.32108800 0.56307231 0.72554968 0.37608263 0.64518957 0.75969112 0.31742772 0.21946110 0.46925311 0.59109566 0.21389356 0.42254423 0.40545070 0.14659288 0.49995269 0.71892203 0.58674972 0.35632037 0.29156849 0.68227194 0.37708937 0.26542419 0.51934825 0.25674118 0.22773194 0.35781503 0.53532834 0.35974869 0.35220027 0.61967660 0.39503359 0.38746930 0.61957934 0.58896945 0.35470883 0.42072698 0.50809387 0.34763259 0.44548143 0.62109044 0.39966177 0.45807531 0.56741143 0.49399643 0.50754533 0.39048806 0.44870282 0.47449522 0.33002756 0.45158682 0.46340100 0.44775970 0.47307478 0.62952121 0.51319208 0.47241914 0.63192745 0.30907294 0.23741143 0.59159642 0.63713022 0.21020840 0.57547196 0.48529123 0.19036885 0.38791070 0.71290201 0.22859804 0.49018731 0.76466154 0.26324365 0.36496252 0.52186102 0.18236600 0.35701554 0.54266971 0.24092072 0.43745199 0.36966371 0.18595168 0.44624030 0.38348108 0.14582150 0.54960867 0.73369673 0.11857538 0.48620646 0.68526192 0.65816047 0.60389904 0.36885300 0.62272039 0.62229479 0.27706238 0.53790192 0.65033543 0.37934590 0.62327239 0.50006265 0.50714802 0.56481008 0.49190165 0.52283344 0.59193965 0.56759278 0.55292037 0.63025973 0.77982041 0.52287297 0.67113052 0.71559702 0.51409224 0.61654182 0.69644668 0.55246537 0.55198346 0.77103549 0.37287583 0.66310649 0.79531178 0.34253348 0.52666689 0.43225962 0.21961330 0.60352353 0.45031042 0.17093533 0.56309069 0.24909982 0.37601491 0.50630459 0.33784531 0.35810237 0.65064795 0.33686679 0.41420717 0.64522486 0.25939320 0.28850312 0.69580877 0.41767438 0.29576613 0.68537877 0.37986271 0.19809207 0.49698150 0.27973799 0.18701494 0.53672401 0.22113623 0.19402656 position of ions in cartesian coordinates (Angst): 11.01784740 11.42107280 6.18685245 10.90038450 9.18658000 8.36156595 13.74169320 9.97307760 5.89693365 18.73729530 12.43513300 5.26055595 17.73972810 10.54110300 7.54956105 19.06679850 14.54098640 7.57225905 10.33138380 10.89036840 7.84221120 12.86543310 11.61422580 6.11974440 7.17329430 10.94866400 8.35324980 5.91191820 9.21971100 10.47940050 6.59977260 8.03105140 7.73972310 17.44057260 11.20009680 5.82714300 18.53923020 14.20194140 5.81220315 17.22840420 8.68950700 3.72928260 16.29305790 5.99686340 4.72207395 19.23925980 6.61646960 4.75055415 10.72716210 12.02689600 8.98023090 8.68413600 10.85446180 7.73428560 13.26256140 12.32643000 7.59730110 13.23095340 12.66833180 4.88309655 15.99360480 12.02611280 5.75138820 17.41844070 9.90892040 4.81632000 16.89216930 14.51099360 5.64123945 19.35568710 15.19382240 4.76141580 6.58383300 9.38506220 8.86643490 6.41680680 8.45088460 6.08176050 4.39778640 9.99905380 10.78383045 17.60249160 7.12640740 4.37352735 20.46815820 7.54178740 3.98136285 15.58044750 5.13482360 3.41597910 10.73445090 10.70656680 5.39623035 10.56600810 12.39353200 5.92550385 11.62407900 12.39158680 8.83454175 10.64126490 8.41453960 7.62140805 10.42897770 8.90962860 9.31635660 11.98985310 9.16150620 8.51117145 14.81989290 10.15090660 5.85732090 13.46108460 9.48990440 4.95041340 13.54760460 9.26802000 6.71639550 14.19224340 12.59042420 7.69788120 14.17257420 12.63854900 4.63609410 7.12234290 11.83192840 9.55695330 6.30625200 11.50943920 7.27936845 5.71106550 7.75821400 10.69353015 6.85794120 9.80374620 11.46992310 7.89730950 7.29925040 7.82791530 5.47098000 7.14031080 8.14004565 7.22762160 8.74903980 5.54495565 5.57855040 8.92480600 5.75221620 4.37464500 10.99217340 11.00545095 3.55726140 9.72412920 10.27892880 19.74481410 12.07798080 5.53279500 18.68161170 12.44589580 4.15593570 16.13705760 13.00670860 5.69018850 18.69817170 10.00125300 7.60722030 16.94430240 9.83803300 7.84250160 17.75818950 11.35185560 8.29380555 18.90779190 15.59640820 7.84309455 20.13391560 14.31194040 7.71138360 18.49625460 13.92893360 8.28698055 16.55950380 15.42070980 5.59313745 19.89319470 15.90623560 5.13800220 15.80000670 8.64519240 3.29419950 18.10570590 9.00620840 2.56402995 16.89272070 4.98199640 5.64022365 15.18913770 6.75690620 5.37153555 19.51943850 6.73733580 6.21310755 19.35674580 5.18786400 4.32754680 20.87426310 8.35348760 4.43649195 20.56136310 7.59725420 2.97138105 14.90944500 5.59475980 2.80522410 16.10172030 4.42272460 2.91039840 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4248 (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 : 306 total energy-change (2. order) : 0.1627935E+04 (-0.4227709E+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 = 16314.08109695 -Hartree energ DENC = -21830.30392267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25921821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00564492 eigenvalues EBANDS = -925.95692278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1627.93506682 eV energy without entropy = 1627.92942189 energy(sigma->0) = 1627.93318517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324642E+04 (-0.1246303E+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 = 16314.08109695 -Hartree energ DENC = -21830.30392267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25921821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04938624 eigenvalues EBANDS = -2250.54384957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.29310886 eV energy without entropy = 303.34249510 energy(sigma->0) = 303.30957094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6551356E+03 (-0.6487350E+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 = 16314.08109695 -Hartree energ DENC = -21830.30392267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25921821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02188223 eigenvalues EBANDS = -2905.75075632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.84252943 eV energy without entropy = -351.86441166 energy(sigma->0) = -351.84982350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8105061E+02 (-0.8070070E+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 = 16314.08109695 -Hartree energ DENC = -21830.30392267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25921821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03421297 eigenvalues EBANDS = -2986.81370000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.89314237 eV energy without entropy = -432.92735534 energy(sigma->0) = -432.90454669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1921352E+01 (-0.1917517E+01) number of electron 184.0000090 magnetization augmentation part 8.2869373 magnetization Broyden mixing: rms(total) = 0.42576E+01 rms(broyden)= 0.42551E+01 rms(prec ) = 0.44170E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -21830.30392267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25921821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03441253 eigenvalues EBANDS = -2988.73525135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81449415 eV energy without entropy = -434.84890668 energy(sigma->0) = -434.82596499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4576741E+02 (-0.1482462E+02) number of electron 184.0000077 magnetization augmentation part 6.4104022 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01 rms(prec ) = 0.21164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22254.82268654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.47980131 PAW double counting = 10126.61123021 -9981.11467088 entropy T*S EENTRO = 0.04293692 eigenvalues EBANDS = -2538.56649939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04708583 eV energy without entropy = -389.09002275 energy(sigma->0) = -389.06139814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3476309E+01 (-0.1258563E+01) number of electron 184.0000076 magnetization augmentation part 6.1131838 magnetization Broyden mixing: rms(total) = 0.10351E+01 rms(broyden)= 0.10349E+01 rms(prec ) = 0.10602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.2911 1.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22396.22201554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.71260164 PAW double counting = 15057.05882962 -14912.31126730 entropy T*S EENTRO = 0.04906591 eigenvalues EBANDS = -2401.18079415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57077728 eV energy without entropy = -385.61984319 energy(sigma->0) = -385.58713259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1412174E+01 (-0.2544882E+00) number of electron 184.0000077 magnetization augmentation part 6.2104683 magnetization Broyden mixing: rms(total) = 0.42371E+00 rms(broyden)= 0.42366E+00 rms(prec ) = 0.44247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 2.2894 1.0773 1.0773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22467.44693812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.64488873 PAW double counting = 17259.02377210 -17114.49514236 entropy T*S EENTRO = 0.02270138 eigenvalues EBANDS = -2332.23068750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15860322 eV energy without entropy = -384.18130460 energy(sigma->0) = -384.16617035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5768878E+00 (-0.6574936E-01) number of electron 184.0000077 magnetization augmentation part 6.1798606 magnetization Broyden mixing: rms(total) = 0.91079E-01 rms(broyden)= 0.91007E-01 rms(prec ) = 0.11110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 2.2951 1.0200 1.0200 1.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22550.98049517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88307874 PAW double counting = 18955.93720982 -18811.72467767 entropy T*S EENTRO = 0.03083954 eigenvalues EBANDS = -2252.05047320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58171539 eV energy without entropy = -383.61255493 energy(sigma->0) = -383.59199524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5157764E-01 (-0.1044702E-01) number of electron 184.0000076 magnetization augmentation part 6.1675248 magnetization Broyden mixing: rms(total) = 0.67919E-01 rms(broyden)= 0.67892E-01 rms(prec ) = 0.84503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.1822 1.6293 1.0846 1.0846 0.8252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22571.96966288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41209370 PAW double counting = 19011.84215793 -18867.58201422 entropy T*S EENTRO = 0.03408446 eigenvalues EBANDS = -2231.58959928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53013775 eV energy without entropy = -383.56422221 energy(sigma->0) = -383.54149924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2909524E-01 (-0.2145928E-02) number of electron 184.0000076 magnetization augmentation part 6.1693509 magnetization Broyden mixing: rms(total) = 0.44835E-01 rms(broyden)= 0.44785E-01 rms(prec ) = 0.60720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.1861 2.1861 1.1337 1.1337 0.9144 0.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22588.83981491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66299512 PAW double counting = 18988.59901322 -18844.26102910 entropy T*S EENTRO = 0.03568779 eigenvalues EBANDS = -2215.02069717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50104251 eV energy without entropy = -383.53673030 energy(sigma->0) = -383.51293844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1765803E-01 (-0.4884015E-02) number of electron 184.0000076 magnetization augmentation part 6.1677695 magnetization Broyden mixing: rms(total) = 0.48708E-01 rms(broyden)= 0.48535E-01 rms(prec ) = 0.60018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.5054 2.5054 1.0524 1.0524 0.9891 0.9891 0.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22606.50342133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97674911 PAW double counting = 18987.06440975 -18842.68390645 entropy T*S EENTRO = 0.04262438 eigenvalues EBANDS = -2197.70264247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48338448 eV energy without entropy = -383.52600886 energy(sigma->0) = -383.49759260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.9063365E-02 (-0.3249114E-02) number of electron 184.0000076 magnetization augmentation part 6.1643352 magnetization Broyden mixing: rms(total) = 0.41397E-01 rms(broyden)= 0.41225E-01 rms(prec ) = 0.49844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 2.5772 2.5772 1.0957 1.0957 1.1280 0.8234 0.3899 0.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22619.23407230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18924552 PAW double counting = 18980.13774005 -18835.73565311 entropy T*S EENTRO = 0.03951188 eigenvalues EBANDS = -2185.19389569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47432111 eV energy without entropy = -383.51383299 energy(sigma->0) = -383.48749174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1779477E-03 (-0.1892735E-02) number of electron 184.0000076 magnetization augmentation part 6.1639835 magnetization Broyden mixing: rms(total) = 0.20064E-01 rms(broyden)= 0.19918E-01 rms(prec ) = 0.29172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 3.0035 2.5261 1.1004 1.1004 1.1382 0.8636 0.7258 0.4638 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22624.73949850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26824158 PAW double counting = 18977.21539910 -18832.80614370 entropy T*S EENTRO = 0.04217796 eigenvalues EBANDS = -2179.77747803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47449906 eV energy without entropy = -383.51667701 energy(sigma->0) = -383.48855838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4989294E-02 (-0.5685033E-03) number of electron 184.0000076 magnetization augmentation part 6.1629997 magnetization Broyden mixing: rms(total) = 0.14229E-01 rms(broyden)= 0.14194E-01 rms(prec ) = 0.20886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 3.3283 2.5135 1.4199 1.4199 1.0482 1.0482 0.7852 0.7852 0.4484 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22634.86008749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37923366 PAW double counting = 18959.25628177 -18814.83402693 entropy T*S EENTRO = 0.04145204 eigenvalues EBANDS = -2169.78514395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47948835 eV energy without entropy = -383.52094039 energy(sigma->0) = -383.49330570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1170180E-01 (-0.4555070E-03) number of electron 184.0000076 magnetization augmentation part 6.1619184 magnetization Broyden mixing: rms(total) = 0.98637E-02 rms(broyden)= 0.98595E-02 rms(prec ) = 0.14186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 4.2293 2.5132 2.0843 1.3607 1.0549 1.0549 0.9200 0.8136 0.8136 0.4466 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22644.42697120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45419914 PAW double counting = 18947.13980643 -18802.71450442 entropy T*S EENTRO = 0.04355690 eigenvalues EBANDS = -2160.31007953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49119015 eV energy without entropy = -383.53474705 energy(sigma->0) = -383.50570912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1219920E-01 (-0.4120814E-03) number of electron 184.0000076 magnetization augmentation part 6.1619733 magnetization Broyden mixing: rms(total) = 0.70025E-02 rms(broyden)= 0.69772E-02 rms(prec ) = 0.91966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 4.7157 2.4747 2.3299 1.3343 1.1058 1.1058 0.9578 0.9578 0.9404 0.7118 0.4495 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22653.05717885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49880970 PAW double counting = 18935.09985645 -18790.66941764 entropy T*S EENTRO = 0.04723715 eigenvalues EBANDS = -2151.74549871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50338935 eV energy without entropy = -383.55062650 energy(sigma->0) = -383.51913507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6780160E-02 (-0.2992905E-03) number of electron 184.0000076 magnetization augmentation part 6.1619530 magnetization Broyden mixing: rms(total) = 0.69737E-02 rms(broyden)= 0.69588E-02 rms(prec ) = 0.86248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 5.0139 2.4831 2.4461 1.3353 1.1070 1.1070 0.8798 0.8798 0.7586 0.7586 0.7135 0.4497 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22655.68187245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50626170 PAW double counting = 18936.84593349 -18792.41574797 entropy T*S EENTRO = 0.04971186 eigenvalues EBANDS = -2149.13725868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51016951 eV energy without entropy = -383.55988138 energy(sigma->0) = -383.52674013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2303853E-02 (-0.3064877E-04) number of electron 184.0000076 magnetization augmentation part 6.1619986 magnetization Broyden mixing: rms(total) = 0.63220E-02 rms(broyden)= 0.63171E-02 rms(prec ) = 0.80536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 5.0260 2.4904 2.4273 1.3387 1.1213 1.1213 0.7201 0.7201 0.9206 0.8103 0.8103 0.7021 0.4491 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22656.69142568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50755753 PAW double counting = 18938.82364948 -18794.39277918 entropy T*S EENTRO = 0.05103907 eigenvalues EBANDS = -2148.13331714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51247337 eV energy without entropy = -383.56351244 energy(sigma->0) = -383.52948639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1372430E-02 (-0.1371913E-04) number of electron 184.0000076 magnetization augmentation part 6.1619970 magnetization Broyden mixing: rms(total) = 0.64214E-02 rms(broyden)= 0.64187E-02 rms(prec ) = 0.82105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 5.0818 2.5024 2.4219 0.9790 1.3903 1.1229 1.1229 0.8135 0.8135 0.9726 0.8594 0.8594 0.7042 0.4495 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22657.06959489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50723708 PAW double counting = 18940.13054324 -18795.69947155 entropy T*S EENTRO = 0.05208615 eigenvalues EBANDS = -2147.75744836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51384580 eV energy without entropy = -383.56593194 energy(sigma->0) = -383.53120785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.6956826E-03 (-0.8018601E-05) number of electron 184.0000076 magnetization augmentation part 6.1619034 magnetization Broyden mixing: rms(total) = 0.63459E-02 rms(broyden)= 0.63451E-02 rms(prec ) = 0.80061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 5.1776 1.9533 2.5266 2.3848 1.5069 0.8603 0.8603 1.1134 1.1134 0.9714 0.8880 0.8880 0.7338 0.3255 0.4502 0.5237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22656.88837786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50757399 PAW double counting = 18939.26127044 -18794.83011556 entropy T*S EENTRO = 0.05114778 eigenvalues EBANDS = -2147.93745146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51315012 eV energy without entropy = -383.56429790 energy(sigma->0) = -383.53019938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.4830194E-04 (-0.2618874E-04) number of electron 184.0000076 magnetization augmentation part 6.1619630 magnetization Broyden mixing: rms(total) = 0.58602E-02 rms(broyden)= 0.58569E-02 rms(prec ) = 0.73801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 5.6242 3.4547 2.6558 2.4167 1.1225 1.1225 1.3387 1.1386 1.1386 0.8966 0.8966 0.9297 0.9297 0.7016 0.6335 0.4497 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22656.81998006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50719286 PAW double counting = 18938.18549436 -18793.75344556 entropy T*S EENTRO = 0.04954160 eigenvalues EBANDS = -2148.00470755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51310181 eV energy without entropy = -383.56264341 energy(sigma->0) = -383.52961568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.3027464E-02 (-0.1681291E-03) number of electron 184.0000076 magnetization augmentation part 6.1617870 magnetization Broyden mixing: rms(total) = 0.53556E-02 rms(broyden)= 0.53333E-02 rms(prec ) = 0.64107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 5.9374 4.6810 2.7686 2.3919 1.4068 1.4068 1.2991 0.9232 0.9232 1.1202 1.1202 0.9265 0.9265 0.8906 0.3255 0.4497 0.7228 0.6311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22657.07683904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50490401 PAW double counting = 18938.43643311 -18794.00283629 entropy T*S EENTRO = 0.04542492 eigenvalues EBANDS = -2147.74601853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51612928 eV energy without entropy = -383.56155420 energy(sigma->0) = -383.53127092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3525044E-02 (-0.2211936E-03) number of electron 184.0000076 magnetization augmentation part 6.1617991 magnetization Broyden mixing: rms(total) = 0.79371E-02 rms(broyden)= 0.79272E-02 rms(prec ) = 0.87870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5146 5.9400 4.5390 2.7660 2.3904 1.4060 1.4060 1.2999 1.1169 1.1169 0.9211 0.9211 0.9283 0.9283 0.8909 0.7189 0.6302 0.4497 0.3255 0.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22656.70594209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49478182 PAW double counting = 18938.47352912 -18794.03851974 entropy T*S EENTRO = 0.04188991 eigenvalues EBANDS = -2148.10819589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51965432 eV energy without entropy = -383.56154424 energy(sigma->0) = -383.53361763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8697066E-04 (-0.1093899E-03) number of electron 184.0000076 magnetization augmentation part 6.1620550 magnetization Broyden mixing: rms(total) = 0.10618E-01 rms(broyden)= 0.10616E-01 rms(prec ) = 0.11370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 6.0291 4.4539 2.8068 2.4403 1.3534 1.3534 0.9282 0.9282 1.2119 1.1252 1.1252 0.9192 0.9192 0.8946 0.7332 0.6370 0.4497 0.3255 0.4746 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22656.84650015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49558131 PAW double counting = 18938.70192055 -18794.26698806 entropy T*S EENTRO = 0.04231444 eigenvalues EBANDS = -2147.96887193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51974129 eV energy without entropy = -383.56205573 energy(sigma->0) = -383.53384611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7476204E-04 (-0.6494990E-05) number of electron 184.0000076 magnetization augmentation part 6.1619412 magnetization Broyden mixing: rms(total) = 0.98288E-02 rms(broyden)= 0.98287E-02 rms(prec ) = 0.10584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 6.0420 5.2004 2.8078 2.4312 1.4053 1.4053 0.7275 0.7275 0.9995 0.9995 1.1824 1.1824 1.1426 0.9250 0.9250 0.9580 0.7358 0.6463 0.4497 0.3255 0.3838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22657.03477313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49775320 PAW double counting = 18940.71082285 -18796.27642741 entropy T*S EENTRO = 0.04274278 eigenvalues EBANDS = -2147.78258737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51966653 eV energy without entropy = -383.56240931 energy(sigma->0) = -383.53391412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.2846749E-02 (-0.1829382E-03) number of electron 184.0000076 magnetization augmentation part 6.1622272 magnetization Broyden mixing: rms(total) = 0.18905E-01 rms(broyden)= 0.18904E-01 rms(prec ) = 0.19704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 6.1581 3.2444 3.2444 2.7933 2.4222 1.3405 1.3405 1.3254 1.3254 0.9265 0.9265 1.0775 1.0775 0.9273 0.9273 0.6614 0.6614 0.7257 0.6344 0.3255 0.4498 0.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22656.64349015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49143309 PAW double counting = 18934.29493325 -18789.85715597 entropy T*S EENTRO = 0.04056367 eigenvalues EBANDS = -2148.17159972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52251328 eV energy without entropy = -383.56307694 energy(sigma->0) = -383.53603450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.9494733E-03 (-0.1708968E-03) number of electron 184.0000076 magnetization augmentation part 6.1619197 magnetization Broyden mixing: rms(total) = 0.11714E-01 rms(broyden)= 0.11713E-01 rms(prec ) = 0.12466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 6.1888 3.6119 3.6119 2.8219 2.4300 1.4495 1.4495 1.2597 1.2597 0.9390 0.9390 1.0806 1.0806 0.9152 0.9152 0.7014 0.7014 0.7311 0.6392 0.4498 0.3255 0.4011 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22657.46540051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49669993 PAW double counting = 18940.97409272 -18796.53925644 entropy T*S EENTRO = 0.04344694 eigenvalues EBANDS = -2147.35394899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52156381 eV energy without entropy = -383.56501075 energy(sigma->0) = -383.53604612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4226055E-03 (-0.2737376E-03) number of electron 184.0000076 magnetization augmentation part 6.1615845 magnetization Broyden mixing: rms(total) = 0.74582E-02 rms(broyden)= 0.74491E-02 rms(prec ) = 0.82411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 6.8130 4.3092 4.3092 3.0283 2.3703 1.8635 1.8635 1.3955 0.7388 0.7388 0.9102 0.9102 1.0091 1.0091 1.0383 1.0383 0.8889 0.8889 0.7729 0.6518 0.3255 0.4498 0.4149 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22658.09918383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49935368 PAW double counting = 18944.17967498 -18799.74686893 entropy T*S EENTRO = 0.04676663 eigenvalues EBANDS = -2146.72453148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52198641 eV energy without entropy = -383.56875304 energy(sigma->0) = -383.53757529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.1792737E-02 (-0.5447974E-03) number of electron 184.0000076 magnetization augmentation part 6.1614911 magnetization Broyden mixing: rms(total) = 0.10863E-01 rms(broyden)= 0.10807E-01 rms(prec ) = 0.12217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 6.8391 4.6997 4.6997 3.0374 2.3637 1.8161 1.8161 1.4488 0.7395 0.7395 1.0585 1.0585 1.0420 1.0420 0.8859 0.8859 0.8776 0.8776 0.7716 0.6435 0.3255 0.4500 0.4323 0.3776 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22659.86660888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50267447 PAW double counting = 18952.54042338 -18808.11087037 entropy T*S EENTRO = 0.05523359 eigenvalues EBANDS = -2144.96743389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52377915 eV energy without entropy = -383.57901274 energy(sigma->0) = -383.54219035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.4351444E-03 (-0.8348783E-03) number of electron 184.0000076 magnetization augmentation part 6.1605803 magnetization Broyden mixing: rms(total) = 0.17301E-01 rms(broyden)= 0.17295E-01 rms(prec ) = 0.17877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 6.9957 4.4743 4.4743 3.3026 2.1883 2.1883 1.5128 1.5128 0.7424 0.7424 0.9327 0.9327 1.0444 1.0444 1.0222 1.0222 0.9046 0.9046 0.7132 0.6560 0.4498 0.3255 0.4120 0.3505 0.3194 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.51153179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50718802 PAW double counting = 18957.93392229 -18813.50688409 entropy T*S EENTRO = 0.05731072 eigenvalues EBANDS = -2144.32615169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52334400 eV energy without entropy = -383.58065472 energy(sigma->0) = -383.54244758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1181215E-02 (-0.2379676E-03) number of electron 184.0000076 magnetization augmentation part 6.1607949 magnetization Broyden mixing: rms(total) = 0.15312E-01 rms(broyden)= 0.15310E-01 rms(prec ) = 0.16218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 7.0123 4.4962 4.4962 3.3279 2.2015 2.2015 1.4962 1.4962 0.9383 0.9383 1.0552 1.0552 0.9920 0.9920 0.9259 0.9259 0.7287 0.7287 0.7145 0.6515 0.4695 0.4695 0.4498 0.3255 0.4068 0.3644 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.10335351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50048988 PAW double counting = 18954.57383095 -18810.14480482 entropy T*S EENTRO = 0.05626628 eigenvalues EBANDS = -2144.72975654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52452522 eV energy without entropy = -383.58079150 energy(sigma->0) = -383.54328065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5078852E-04 (-0.4210621E-04) number of electron 184.0000076 magnetization augmentation part 6.1610237 magnetization Broyden mixing: rms(total) = 0.14205E-01 rms(broyden)= 0.14205E-01 rms(prec ) = 0.15215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 7.0143 4.4385 4.4385 3.3350 2.2152 2.2152 1.4858 1.4858 0.9370 0.9370 1.0641 1.0641 0.9800 0.9800 0.9313 0.9313 0.7351 0.7351 0.7118 0.6526 0.1987 0.4558 0.4558 0.4498 0.3255 0.4061 0.3642 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.07881093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49970375 PAW double counting = 18954.63429909 -18810.20522115 entropy T*S EENTRO = 0.05619672 eigenvalues EBANDS = -2144.75354603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52457601 eV energy without entropy = -383.58077273 energy(sigma->0) = -383.54330825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.2218718E-03 (-0.1422250E-04) number of electron 184.0000076 magnetization augmentation part 6.1611004 magnetization Broyden mixing: rms(total) = 0.13164E-01 rms(broyden)= 0.13164E-01 rms(prec ) = 0.14223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 7.0311 4.3355 4.3355 3.3514 2.2253 2.2253 0.8948 1.4586 1.4586 1.0760 1.0760 0.9374 0.9374 0.9753 0.9753 0.9301 0.9301 0.7475 0.7475 0.7082 0.6508 0.5046 0.5046 0.4498 0.3255 0.4056 0.3537 0.3080 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22659.93519268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49875825 PAW double counting = 18953.55472670 -18809.12505640 entropy T*S EENTRO = 0.05542583 eigenvalues EBANDS = -2144.89626212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52479788 eV energy without entropy = -383.58022371 energy(sigma->0) = -383.54327316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7795590E-04 (-0.4108425E-05) number of electron 184.0000076 magnetization augmentation part 6.1610490 magnetization Broyden mixing: rms(total) = 0.13279E-01 rms(broyden)= 0.13279E-01 rms(prec ) = 0.14327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 7.0377 4.4703 4.4703 3.3576 2.2178 2.2178 1.4483 1.4483 0.6867 0.6867 1.0742 1.0742 0.9343 0.9343 0.9939 0.9939 0.9252 0.9252 0.7384 0.7384 0.7087 0.6507 0.4718 0.4718 0.4498 0.3255 0.4036 0.3541 0.3541 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22659.88169624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49871076 PAW double counting = 18953.79450072 -18809.36491121 entropy T*S EENTRO = 0.05513925 eigenvalues EBANDS = -2144.94942165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52487583 eV energy without entropy = -383.58001509 energy(sigma->0) = -383.54325558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1916418E-03 (-0.1055329E-04) number of electron 184.0000076 magnetization augmentation part 6.1610633 magnetization Broyden mixing: rms(total) = 0.13336E-01 rms(broyden)= 0.13335E-01 rms(prec ) = 0.14416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 7.0446 4.4059 4.4059 3.3598 2.2203 2.2203 0.9385 1.4438 1.4438 1.0734 1.0734 0.9334 0.9334 1.0000 1.0000 0.9217 0.9217 0.7334 0.7334 0.5908 0.5908 0.7101 0.6518 0.4323 0.4323 0.4498 0.4053 0.3255 0.3820 0.3820 0.3236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.08935616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49951651 PAW double counting = 18954.47881225 -18810.04950365 entropy T*S EENTRO = 0.05612609 eigenvalues EBANDS = -2144.74308178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52468419 eV energy without entropy = -383.58081028 energy(sigma->0) = -383.54339289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1935417E-04 (-0.3370575E-05) number of electron 184.0000076 magnetization augmentation part 6.1610631 magnetization Broyden mixing: rms(total) = 0.13391E-01 rms(broyden)= 0.13391E-01 rms(prec ) = 0.14443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 7.0441 4.3832 4.3832 3.3592 2.2261 2.2261 1.0418 1.4380 1.4380 1.0765 1.0765 0.9342 0.9342 1.0005 1.0005 0.9200 0.9200 0.7329 0.7329 0.6298 0.6298 0.7106 0.6522 0.4363 0.4363 0.4498 0.0353 0.4069 0.3840 0.3840 0.3255 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.09434105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49950338 PAW double counting = 18954.47798986 -18810.04866933 entropy T*S EENTRO = 0.05615351 eigenvalues EBANDS = -2144.73810376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52466484 eV energy without entropy = -383.58081835 energy(sigma->0) = -383.54338268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.2499932E-04 (-0.1911933E-06) number of electron 184.0000076 magnetization augmentation part 6.1610589 magnetization Broyden mixing: rms(total) = 0.13259E-01 rms(broyden)= 0.13259E-01 rms(prec ) = 0.14316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 7.0430 4.3616 4.3616 3.3561 2.2339 2.2339 1.2891 1.4197 1.4197 0.7798 0.7798 1.0912 1.0912 0.9313 0.9313 0.9994 0.9994 0.9164 0.9164 0.7379 0.7379 0.7082 0.6523 0.4694 0.4694 0.4497 0.4014 0.3255 0.3705 0.3705 0.3200 0.2365 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.07651995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49936640 PAW double counting = 18954.30987936 -18809.88045661 entropy T*S EENTRO = 0.05606145 eigenvalues EBANDS = -2144.75582304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52468984 eV energy without entropy = -383.58075129 energy(sigma->0) = -383.54337699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.2778163E-04 (-0.1139221E-05) number of electron 184.0000076 magnetization augmentation part 6.1611225 magnetization Broyden mixing: rms(total) = 0.12873E-01 rms(broyden)= 0.12873E-01 rms(prec ) = 0.13952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 7.0629 4.2880 4.2880 3.3544 2.1043 2.2488 2.2488 1.0293 1.0293 1.3927 1.3927 1.0863 1.0863 1.0241 1.0241 0.9306 0.9306 0.9151 0.9151 0.7549 0.7549 0.7053 0.6524 0.5829 0.5829 0.4523 0.4523 0.4499 0.4332 0.3950 0.3950 0.3255 0.1601 0.3272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.06526057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49907960 PAW double counting = 18953.96332419 -18809.53358366 entropy T*S EENTRO = 0.05595567 eigenvalues EBANDS = -2144.76703540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52471762 eV energy without entropy = -383.58067329 energy(sigma->0) = -383.54336951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) : 0.4993122E-04 (-0.4455816E-05) number of electron 184.0000076 magnetization augmentation part 6.1610997 magnetization Broyden mixing: rms(total) = 0.13135E-01 rms(broyden)= 0.13135E-01 rms(prec ) = 0.14188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 7.0621 4.5006 4.5006 3.3541 2.2479 2.2479 1.3562 1.3562 1.3915 1.3915 0.8872 0.8872 1.0869 1.0869 1.0236 1.0236 0.9286 0.9286 0.9153 0.9153 0.7467 0.7467 0.7019 0.6528 0.5725 0.5725 0.4719 0.4719 0.1621 0.4494 0.4580 0.3255 0.3930 0.3930 0.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.15556948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49990160 PAW double counting = 18954.54484721 -18810.11521974 entropy T*S EENTRO = 0.05625908 eigenvalues EBANDS = -2144.67768890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52466769 eV energy without entropy = -383.58092677 energy(sigma->0) = -383.54342071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1539272E-04 (-0.1152211E-05) number of electron 184.0000076 magnetization augmentation part 6.1610815 magnetization Broyden mixing: rms(total) = 0.13231E-01 rms(broyden)= 0.13231E-01 rms(prec ) = 0.14271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 7.0554 4.6602 4.6602 3.3645 2.2466 2.2466 1.6586 1.6586 1.3802 1.3802 0.8973 0.8973 1.0972 1.0972 0.9325 0.9325 1.0010 1.0010 0.9367 0.9367 0.7487 0.7487 0.7048 0.6475 0.5957 0.5957 0.4661 0.4661 0.4495 0.4602 0.3917 0.3917 0.3255 0.1389 0.1610 0.3281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.14500735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49983185 PAW double counting = 18954.44597925 -18810.01628472 entropy T*S EENTRO = 0.05620381 eigenvalues EBANDS = -2144.68820846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52468308 eV energy without entropy = -383.58088689 energy(sigma->0) = -383.54341769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.7600002E-04 (-0.1395567E-05) number of electron 184.0000076 magnetization augmentation part 6.1610862 magnetization Broyden mixing: rms(total) = 0.13461E-01 rms(broyden)= 0.13461E-01 rms(prec ) = 0.14478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 7.0570 4.4613 4.4613 3.3781 2.2249 2.2294 2.2294 1.1165 1.1165 1.3818 1.3818 0.7883 0.7883 0.7412 0.7412 1.1036 1.1036 0.9273 0.9273 0.9783 0.9783 0.9608 0.9608 0.6230 0.6230 0.7044 0.6439 0.4628 0.4628 0.4496 0.4673 0.3255 0.3882 0.3882 0.1624 0.3309 0.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.19882235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50019778 PAW double counting = 18954.85223921 -18810.42279975 entropy T*S EENTRO = 0.05644830 eigenvalues EBANDS = -2144.63467281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52460708 eV energy without entropy = -383.58105538 energy(sigma->0) = -383.54342318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.5156707E-04 (-0.2157742E-05) number of electron 184.0000076 magnetization augmentation part 6.1611559 magnetization Broyden mixing: rms(total) = 0.13743E-01 rms(broyden)= 0.13743E-01 rms(prec ) = 0.14727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 7.0551 4.4003 4.4003 3.5652 3.3804 2.2400 2.2400 1.4141 1.4141 1.3652 1.3652 0.9007 0.9007 1.0976 1.0976 0.9285 0.9285 0.9785 0.9785 0.9688 0.9688 0.7435 0.7435 0.6486 0.6486 0.7042 0.6461 0.4575 0.4575 0.4496 0.4759 0.1624 0.3932 0.3932 0.3255 0.3271 0.3416 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.20514386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49951638 PAW double counting = 18954.88190513 -18810.45197447 entropy T*S EENTRO = 0.05633740 eigenvalues EBANDS = -2144.62810177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52465865 eV energy without entropy = -383.58099605 energy(sigma->0) = -383.54343778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2869245E-05 (-0.5015772E-06) number of electron 184.0000076 magnetization augmentation part 6.1611559 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16314.08109695 -Hartree energ DENC = -22660.20285670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49953039 PAW double counting = 18955.04364962 -18810.61375936 entropy T*S EENTRO = 0.05632399 eigenvalues EBANDS = -2144.63035201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52466152 eV energy without entropy = -383.58098551 energy(sigma->0) = -383.54343618 -------------------------------------------------------------------------------------------------------- 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 -57.0489 2 -57.1374 3 -57.1914 4 -58.0125 5 -57.8924 6 -58.3561 7 -92.7648 8 -92.8315 9 -93.1296 10 -92.9758 11 -92.9435 12 -93.5967 13 -93.9621 14 -93.4148 15 -93.0326 16 -93.1491 17 -79.0250 18 -79.6530 19 -79.7807 20 -79.4334 21 -79.9708 22 -80.1529 23 -81.0059 24 -80.6177 25 -72.1699 26 -72.3461 27 -72.5260 28 -72.1788 29 -72.6444 30 -72.4074 31 -41.2213 32 -41.1266 33 -43.1777 34 -40.9892 35 -40.9620 36 -41.0176 37 -41.0459 38 -41.0666 39 -41.0728 40 -44.1216 41 -43.7144 42 -39.9078 43 -39.8225 44 -39.9895 45 -39.9818 46 -39.9041 47 -39.9629 48 -43.0288 49 -43.0499 50 -43.1744 51 -43.1890 52 -42.1073 53 -42.0450 54 -43.8071 55 -41.6791 56 -41.6214 57 -41.7207 58 -42.1736 59 -42.1462 60 -42.1256 61 -45.2871 62 -45.0399 63 -40.1472 64 -40.1125 65 -40.0980 66 -40.0673 67 -40.0881 68 -40.0840 69 -43.3998 70 -43.3645 71 -43.1116 72 -43.1320 E-fermi : -5.3574 XC(G=0): -1.0941 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5228 2.00000 2 -24.9233 2.00000 3 -24.5344 2.00000 4 -24.2879 2.00000 5 -24.0226 2.00000 6 -23.8970 2.00000 7 -23.7046 2.00000 8 -23.3256 2.00000 9 -20.8193 2.00000 10 -20.6688 2.00000 11 -20.5478 2.00000 12 -20.4856 2.00000 13 -19.8110 2.00000 14 -19.6939 2.00000 15 -17.6433 2.00000 16 -17.1405 2.00000 17 -16.7418 2.00000 18 -16.6978 2.00000 19 -16.2080 2.00000 20 -15.8857 2.00000 21 -14.2329 2.00000 22 -13.8280 2.00000 23 -13.4725 2.00000 24 -13.0980 2.00000 25 -13.0048 2.00000 26 -12.9071 2.00000 27 -12.6682 2.00000 28 -12.5831 2.00000 29 -12.2020 2.00000 30 -12.0955 2.00000 31 -11.8008 2.00000 32 -11.6299 2.00000 33 -11.6004 2.00000 34 -11.5493 2.00000 35 -11.4465 2.00000 36 -11.4097 2.00000 37 -10.9515 2.00000 38 -10.5926 2.00000 39 -10.4569 2.00000 40 -10.4130 2.00000 41 -10.2161 2.00000 42 -10.1193 2.00000 43 -9.8724 2.00000 44 -9.8016 2.00000 45 -9.7547 2.00000 46 -9.7245 2.00000 47 -9.6392 2.00000 48 -9.5620 2.00000 49 -9.4929 2.00000 50 -9.4754 2.00000 51 -9.3047 2.00000 52 -9.2059 2.00000 53 -9.1663 2.00000 54 -9.0558 2.00000 55 -8.9492 2.00000 56 -8.8705 2.00000 57 -8.8146 2.00000 58 -8.7902 2.00000 59 -8.6186 2.00000 60 -8.5321 2.00000 61 -8.5237 2.00000 62 -8.4805 2.00000 63 -8.4392 2.00000 64 -8.3414 2.00000 65 -8.2513 2.00000 66 -8.1764 2.00000 67 -8.0102 2.00000 68 -7.8315 2.00000 69 -7.8152 2.00000 70 -7.6307 2.00000 71 -7.6108 2.00000 72 -7.4780 2.00000 73 -7.4355 2.00000 74 -7.3632 2.00000 75 -7.2619 2.00000 76 -7.2505 2.00000 77 -7.2066 2.00000 78 -7.1741 2.00000 79 -7.0130 2.00000 80 -6.8472 2.00000 81 -6.7276 2.00000 82 -6.5263 2.00000 83 -6.4284 2.00000 84 -6.3703 2.00000 85 -6.2594 2.00000 86 -6.2329 2.00000 87 -6.1782 2.00000 88 -5.7762 2.01167 89 -5.6207 2.06863 90 -5.5580 2.05081 91 -5.5387 2.02494 92 -5.4783 1.84395 93 -1.0770 -0.00000 94 -0.5932 -0.00000 95 -0.4174 -0.00000 96 -0.3558 -0.00000 97 -0.3188 -0.00000 98 -0.2033 -0.00000 99 -0.1130 -0.00000 100 0.1109 0.00000 101 0.1209 0.00000 102 0.1545 0.00000 103 0.2083 0.00000 104 0.2528 0.00000 105 0.3178 0.00000 106 0.3489 0.00000 107 0.4134 0.00000 108 0.4368 0.00000 109 0.4914 0.00000 110 0.5253 0.00000 111 0.5475 0.00000 112 0.5696 0.00000 113 0.5779 0.00000 114 0.6148 0.00000 115 0.6688 0.00000 116 0.6869 0.00000 117 0.7019 0.00000 118 0.7498 0.00000 119 0.7969 0.00000 120 0.8376 0.00000 121 0.8432 0.00000 122 0.8644 0.00000 123 0.9192 0.00000 124 0.9459 0.00000 125 0.9636 0.00000 126 0.9869 0.00000 127 1.0041 0.00000 128 1.0454 0.00000 129 1.0569 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 10.148 13.493 0.001 -0.003 -0.001 -0.002 0.010 0.004 13.493 17.941 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.288 -0.002 0.001 8.391 0.004 -0.002 -0.003 -0.004 -0.002 -4.283 -0.002 0.004 8.382 0.004 -0.001 -0.002 0.001 -0.002 -4.281 -0.002 0.004 8.378 -0.002 -0.003 8.391 0.004 -0.002 -18.552 -0.008 0.005 0.010 0.013 0.004 8.382 0.004 -0.008 -18.535 -0.007 0.004 0.006 -0.002 0.004 8.378 0.005 -0.007 -18.528 total augmentation occupancy for first ion, spin component: 1 7.336 -3.121 0.054 -0.170 -0.096 0.008 -0.027 -0.015 -3.121 1.353 -0.040 0.139 0.073 -0.004 0.015 0.008 0.054 -0.040 1.594 -0.006 0.003 0.140 0.004 -0.003 -0.170 0.139 -0.006 1.608 -0.017 0.004 0.131 0.003 -0.096 0.073 0.003 -0.017 1.608 -0.003 0.003 0.126 0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.004 0.131 0.003 0.001 0.011 0.000 -0.015 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4609.99406 5755.75334 5948.32128 1652.97108 975.33866 -2197.24850 Hartree 6359.39131 7822.84159 8481.26565 1391.72793 803.27529 -2013.78289 E(xc) -723.21838 -723.95027 -725.25338 0.72875 0.40945 -0.21632 Local -12903.77639-15555.99229-16465.36751 -3019.21153 -1750.49824 4214.72090 n-local -65.98790 -62.49632 -66.38805 0.34138 0.53222 0.55475 augment 8.26411 9.74828 13.49898 -1.29901 -1.14613 -0.07484 Kinetic 2693.84990 2729.68448 2789.60829 -23.41566 -28.10447 -4.17199 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7205473 -11.6484338 -11.5520054 1.8429440 -0.1932185 -0.2188922 in kB -1.5524292 -2.0736507 -2.0564846 0.3280804 -0.0343967 -0.0389671 external PRESSURE = -1.8941882 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 ----------------------------------------------------------------------------------------------- 0.120E+03 -.339E+02 0.113E+03 -.119E+03 0.332E+02 -.110E+03 -.133E+01 0.649E+00 -.316E+01 -.365E-02 -.292E-02 -.119E+00 0.210E+01 0.155E+03 -.777E+02 -.323E+01 -.152E+03 0.768E+02 0.112E+01 -.308E+01 0.948E+00 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0.284E+02 -.296E+01 -.573E+01 -.328E+01 0.198E-02 0.381E-02 0.277E-02 -.477E+02 0.626E+01 0.875E+02 0.484E+02 -.592E+01 -.947E+02 -.718E+00 -.341E+00 0.720E+01 -.121E-02 -.913E-03 -.736E-02 0.602E+02 -.437E+01 0.610E+02 -.650E+02 0.757E+01 -.652E+02 0.483E+01 -.320E+01 0.426E+01 0.154E-02 -.351E-02 0.476E-03 -.310E+02 0.781E+02 0.505E+02 0.347E+02 -.832E+02 -.540E+02 -.363E+01 0.511E+01 0.352E+01 -.349E-02 0.164E-02 0.167E-02 ----------------------------------------------------------------------------------------------- -.104E+03 -.521E+02 0.683E+01 0.199E-12 0.142E-13 -.412E-12 0.104E+03 0.528E+02 -.652E+01 -.697E+00 -.715E+00 -.308E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01785 11.42107 6.18685 0.032140 0.013327 -0.005873 10.90038 9.18658 8.36157 -0.043490 0.040216 -0.020908 13.74169 9.97308 5.89693 0.019283 0.010310 0.015511 18.73730 12.43513 5.26056 0.003706 0.007019 0.003335 17.73973 10.54110 7.54956 -0.010609 0.016189 -0.000305 19.06680 14.54099 7.57226 0.025235 0.003591 -0.000973 10.33138 10.89037 7.84221 0.115393 0.008426 0.022379 12.86543 11.61423 6.11974 -0.057187 0.020249 0.007081 7.17329 10.94866 8.35325 0.080455 0.038365 -0.039189 5.91192 9.21971 10.47940 0.022292 -0.029985 0.034310 6.59977 8.03105 7.73972 0.009195 -0.032350 0.003437 17.44057 11.20010 5.82714 0.030631 -0.027867 -0.009616 18.53923 14.20194 5.81220 0.057913 0.026888 -0.018459 17.22840 8.68951 3.72928 -0.000009 0.013074 -0.010025 16.29306 5.99686 4.72207 0.016602 0.022047 -0.007565 19.23926 6.61647 4.75055 -0.008275 0.018047 -0.004145 10.72716 12.02690 8.98023 -0.031532 -0.008357 0.011897 8.68414 10.85446 7.73429 -0.210212 -0.023902 0.049644 13.26256 12.32643 7.59730 -0.009806 -0.092515 0.019598 13.23095 12.66833 4.88310 -0.011546 -0.102579 -0.057759 15.99360 12.02611 5.75139 0.071133 -0.019905 0.021228 17.41844 9.90892 4.81632 -0.048807 0.087381 0.017736 16.89217 14.51099 5.64124 0.078812 0.033635 -0.004387 19.35569 15.19382 4.76142 0.057092 0.053636 -0.012330 6.58383 9.38506 8.86643 -0.010620 0.001916 -0.000008 6.41681 8.45088 6.08176 -0.024880 0.022304 0.001633 4.39779 9.99905 10.78383 -0.014986 0.010390 -0.027797 17.60249 7.12641 4.37353 -0.001350 0.017261 0.023239 20.46816 7.54179 3.98136 0.009465 0.006014 0.014869 15.58045 5.13482 3.41598 -0.006726 0.004718 0.004658 10.73445 10.70657 5.39623 -0.049604 0.002836 -0.002049 10.56601 12.39353 5.92550 -0.034571 -0.013746 0.002448 11.62408 12.39159 8.83454 -0.006785 -0.009877 -0.007191 10.64126 8.41454 7.62141 -0.000740 -0.016806 0.001694 10.42898 8.90963 9.31636 -0.007693 -0.021934 0.021091 11.98985 9.16151 8.51117 0.011370 -0.001191 0.011874 14.81989 10.15091 5.85732 -0.014710 -0.094557 -0.000673 13.46108 9.48990 4.95041 -0.099587 -0.021368 -0.021820 13.54760 9.26802 6.71640 -0.108249 -0.013679 0.016167 14.19224 12.59042 7.69788 0.007003 -0.064850 -0.031174 14.17257 12.63855 4.63609 0.003098 -0.067635 -0.014630 7.12234 11.83193 9.55695 -0.008179 0.008330 0.011281 6.30625 11.50944 7.27937 -0.021473 0.003121 -0.006688 5.71107 7.75821 10.69353 0.002802 0.002435 0.000475 6.85794 9.80375 11.46992 0.010708 0.005686 -0.012223 7.89731 7.29925 7.82792 0.003409 0.003651 0.008412 5.47098 7.14031 8.14005 -0.006257 0.005406 -0.002808 7.22762 8.74904 5.54496 0.015840 0.000277 -0.010686 5.57855 8.92481 5.75222 0.004312 -0.001504 0.001669 4.37464 10.99217 11.00545 0.005126 0.004628 0.003645 3.55726 9.72413 10.27893 0.012584 -0.000237 0.007979 19.74481 12.07798 5.53280 0.015697 0.048900 -0.048763 18.68161 12.44590 4.15594 0.077126 0.011157 0.026959 16.13706 13.00671 5.69019 -0.020901 -0.038571 -0.005900 18.69817 10.00125 7.60722 -0.024363 0.014228 -0.001124 16.94430 9.83803 7.84250 0.007423 0.021243 -0.026763 17.75819 11.35186 8.29381 0.013872 -0.004465 0.011116 18.90779 15.59641 7.84309 0.004788 0.006006 0.009082 20.13392 14.31194 7.71138 0.020163 0.003437 0.033073 18.49625 13.92893 8.28698 0.002061 -0.000758 -0.011575 16.55950 15.42071 5.59314 0.032816 -0.005544 -0.006152 19.89319 15.90624 5.13800 0.024863 0.042885 -0.011906 15.80001 8.64519 3.29420 0.010952 0.015979 0.015075 18.10571 9.00621 2.56403 -0.011497 0.006947 0.028373 16.89272 4.98200 5.64022 -0.004260 0.011138 -0.004748 15.18914 6.75691 5.37154 -0.004153 -0.002596 -0.005449 19.51944 6.73734 6.21311 0.003980 0.003463 -0.000003 19.35675 5.18786 4.32755 -0.007779 0.016444 0.002714 20.87426 8.35349 4.43649 0.002820 0.000224 -0.001108 20.56136 7.59725 2.97138 -0.004588 0.005129 -0.010965 14.90944 5.59476 2.80522 0.004804 -0.008214 0.000782 16.10172 4.42272 2.91040 -0.001543 0.006438 -0.000722 ----------------------------------------------------------------------------------- total drift: -0.017520 -0.012808 0.007065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5246615172 eV energy without entropy= -383.5809855050 energy(sigma->0) = -383.54343618 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.500 0.013 2.185 2 0.672 1.506 0.017 2.195 3 0.673 1.510 0.017 2.200 4 0.671 1.495 0.013 2.179 5 0.672 1.504 0.017 2.193 6 0.671 1.506 0.017 2.194 7 0.667 0.963 0.336 1.966 8 0.673 0.959 0.313 1.945 9 0.673 0.966 0.275 1.914 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.235 1.895 12 0.664 0.957 0.335 1.957 13 0.673 0.960 0.317 1.949 14 0.671 0.962 0.276 1.909 15 0.678 0.981 0.236 1.895 16 0.679 0.979 0.239 1.896 17 1.243 2.951 0.011 4.205 18 1.233 2.981 0.004 4.218 19 1.243 2.944 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.245 2.951 0.010 4.205 22 1.230 2.987 0.004 4.220 23 1.238 2.963 0.009 4.211 24 1.245 2.946 0.011 4.202 25 0.977 2.184 0.006 3.167 26 0.962 2.236 0.014 3.212 27 0.965 2.228 0.014 3.207 28 0.974 2.196 0.006 3.176 29 0.959 2.245 0.013 3.217 30 0.962 2.239 0.014 3.215 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.153 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.150 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.81 3.03 91.93 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 348.740 User time (sec): 340.815 System time (sec): 7.925 Elapsed time (sec): 348.964 Maximum memory used (kb): 2999908. Average memory used (kb): N/A Minor page faults: 311791 Major page faults: 0 Voluntary context switches: 5687