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 00:14:32 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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.87 7 1.88 2 0.367 0.469 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.462 0.507 0.393- 37 1.05 39 1.07 38 1.08 8 1.86 4 0.620 0.612 0.352- 52 1.10 53 1.10 12 1.85 13 1.86 5 0.587 0.518 0.504- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.632 0.718 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.433 0.589 0.407- 20 1.69 19 1.70 3 1.86 1 1.87 9 0.243 0.557 0.556- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.578 0.550 0.389- 21 1.61 22 1.64 4 1.85 5 1.86 13 0.614 0.701 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.570 0.425 0.249- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.638 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.361 0.611 0.598- 33 0.98 7 1.66 18 0.293 0.552 0.515- 9 1.64 7 1.65 19 0.446 0.627 0.506- 40 0.97 8 1.70 20 0.446 0.644 0.324- 41 0.98 8 1.69 21 0.532 0.590 0.383- 54 1.01 12 1.61 22 0.577 0.485 0.322- 12 1.64 14 1.65 23 0.559 0.716 0.377- 61 0.97 13 1.69 24 0.641 0.750 0.318- 62 0.97 13 1.66 25 0.223 0.479 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.432 0.405- 48 1.02 49 1.02 11 1.72 27 0.150 0.509 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.347 0.292- 14 1.73 16 1.76 15 1.76 29 0.679 0.367 0.266- 69 1.02 70 1.02 16 1.72 30 0.516 0.247 0.229- 71 1.02 72 1.02 15 1.72 31 0.362 0.545 0.359- 1 1.10 32 0.356 0.629 0.394- 1 1.10 33 0.391 0.629 0.588- 17 0.98 34 0.358 0.430 0.507- 2 1.10 35 0.351 0.455 0.620- 2 1.10 36 0.403 0.467 0.567- 2 1.10 37 0.496 0.516 0.389- 3 1.05 38 0.454 0.486 0.328- 3 1.08 39 0.457 0.474 0.448- 3 1.07 40 0.477 0.641 0.512- 19 0.97 41 0.477 0.645 0.311- 20 0.98 42 0.241 0.601 0.636- 9 1.50 43 0.214 0.585 0.485- 9 1.49 44 0.194 0.397 0.712- 10 1.49 45 0.232 0.499 0.764- 10 1.49 46 0.267 0.374 0.521- 11 1.49 47 0.186 0.366 0.542- 11 1.49 48 0.245 0.447 0.369- 26 1.02 49 0.190 0.455 0.383- 26 1.02 50 0.149 0.559 0.733- 27 1.02 51 0.122 0.496 0.684- 27 1.02 52 0.653 0.594 0.370- 4 1.10 53 0.619 0.613 0.278- 4 1.10 54 0.530 0.640 0.379- 21 1.01 55 0.619 0.491 0.507- 5 1.10 56 0.561 0.482 0.524- 5 1.10 57 0.588 0.558 0.554- 5 1.10 58 0.627 0.770 0.524- 6 1.10 59 0.667 0.706 0.515- 6 1.10 60 0.613 0.687 0.553- 6 1.10 61 0.548 0.761 0.374- 23 0.97 62 0.659 0.786 0.343- 24 0.97 63 0.523 0.423 0.220- 14 1.49 64 0.600 0.441 0.172- 14 1.49 65 0.559 0.240 0.377- 15 1.49 66 0.503 0.328 0.359- 15 1.49 67 0.647 0.327 0.415- 16 1.49 68 0.641 0.250 0.289- 16 1.49 69 0.692 0.408 0.297- 29 1.02 70 0.682 0.370 0.199- 29 1.02 71 0.493 0.270 0.188- 30 1.02 72 0.533 0.212 0.195- 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) 0.371430500 0.580709970 0.411281360 0.367121630 0.468741550 0.556677420 0.461720080 0.507161340 0.392538380 0.619699640 0.612157380 0.351683800 0.587269320 0.517610450 0.504103390 0.631817870 0.717660330 0.505412920 0.348255880 0.553852090 0.521911860 0.433388510 0.589448300 0.406894380 0.242812170 0.556611270 0.556207900 0.200661030 0.470281430 0.697837860 0.223694880 0.410915000 0.515312280 0.578349160 0.549759950 0.389266180 0.613806380 0.700582100 0.388252670 0.570485990 0.424701880 0.249008910 0.539418260 0.290331920 0.315715930 0.637670010 0.321288140 0.317406380 0.361333800 0.610689120 0.597945240 0.293268850 0.552109000 0.514986770 0.445854920 0.626710920 0.505752720 0.445535280 0.643671010 0.324081770 0.531993700 0.590357870 0.383446330 0.576992420 0.485374390 0.321937450 0.558738150 0.715611550 0.376702360 0.641485370 0.749950240 0.318435040 0.223115590 0.478563090 0.590418930 0.217612050 0.432166960 0.404928540 0.150219480 0.509322570 0.717987970 0.583118490 0.346698490 0.292099540 0.678741350 0.367467050 0.266220920 0.515520250 0.247186640 0.228632740 0.361538490 0.544837900 0.359030790 0.355807440 0.628977770 0.394267500 0.391200850 0.629052980 0.588315920 0.358450410 0.430140510 0.507337990 0.351399660 0.454900250 0.620373700 0.403451010 0.467477500 0.566535370 0.496304250 0.516303000 0.389498060 0.453934880 0.485760400 0.328344590 0.457044760 0.473903530 0.448003030 0.476783650 0.640647200 0.512347350 0.477396420 0.645054240 0.310704410 0.241088200 0.600888560 0.636488010 0.213934600 0.584818770 0.484578850 0.193961650 0.397178520 0.712137350 0.232219130 0.499478080 0.763895030 0.266978670 0.374343380 0.521158180 0.186095260 0.366196620 0.541912890 0.244609420 0.446723150 0.368836790 0.189594360 0.455473320 0.382707530 0.149463830 0.558920320 0.733003510 0.122200070 0.495570350 0.684429950 0.652815810 0.593872100 0.370387830 0.618586720 0.612894980 0.278070260 0.530243430 0.640440960 0.378822240 0.619370560 0.491122500 0.506712160 0.561149380 0.482144360 0.524327030 0.588191290 0.558186260 0.553636380 0.626571680 0.770428430 0.523606430 0.667403960 0.706251590 0.514786640 0.612862600 0.687098800 0.553209230 0.548391230 0.761438830 0.373792940 0.659344110 0.785648530 0.343431170 0.522957760 0.422835500 0.220379770 0.599824230 0.440835050 0.171682870 0.559456340 0.239640700 0.376777300 0.502705140 0.328397590 0.358884570 0.646944520 0.327389170 0.414873030 0.641455130 0.249888880 0.289256910 0.691974250 0.408325830 0.296564400 0.681693450 0.370466190 0.198805900 0.493407990 0.270491570 0.187766460 0.532984740 0.211800030 0.194783330 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) 0.37143050 0.58070997 0.41128136 0.36712163 0.46874155 0.55667742 0.46172008 0.50716134 0.39253838 0.61969964 0.61215738 0.35168380 0.58726932 0.51761045 0.50410339 0.63181787 0.71766033 0.50541292 0.34825588 0.55385209 0.52191186 0.43338851 0.58944830 0.40689438 0.24281217 0.55661127 0.55620790 0.20066103 0.47028143 0.69783786 0.22369488 0.41091500 0.51531228 0.57834916 0.54975995 0.38926618 0.61380638 0.70058210 0.38825267 0.57048599 0.42470188 0.24900891 0.53941826 0.29033192 0.31571593 0.63767001 0.32128814 0.31740638 0.36133380 0.61068912 0.59794524 0.29326885 0.55210900 0.51498677 0.44585492 0.62671092 0.50575272 0.44553528 0.64367101 0.32408177 0.53199370 0.59035787 0.38344633 0.57699242 0.48537439 0.32193745 0.55873815 0.71561155 0.37670236 0.64148537 0.74995024 0.31843504 0.22311559 0.47856309 0.59041893 0.21761205 0.43216696 0.40492854 0.15021948 0.50932257 0.71798797 0.58311849 0.34669849 0.29209954 0.67874135 0.36746705 0.26622092 0.51552025 0.24718664 0.22863274 0.36153849 0.54483790 0.35903079 0.35580744 0.62897777 0.39426750 0.39120085 0.62905298 0.58831592 0.35845041 0.43014051 0.50733799 0.35139966 0.45490025 0.62037370 0.40345101 0.46747750 0.56653537 0.49630425 0.51630300 0.38949806 0.45393488 0.48576040 0.32834459 0.45704476 0.47390353 0.44800303 0.47678365 0.64064720 0.51234735 0.47739642 0.64505424 0.31070441 0.24108820 0.60088856 0.63648801 0.21393460 0.58481877 0.48457885 0.19396165 0.39717852 0.71213735 0.23221913 0.49947808 0.76389503 0.26697867 0.37434338 0.52115818 0.18609526 0.36619662 0.54191289 0.24460942 0.44672315 0.36883679 0.18959436 0.45547332 0.38270753 0.14946383 0.55892032 0.73300351 0.12220007 0.49557035 0.68442995 0.65281581 0.59387210 0.37038783 0.61858672 0.61289498 0.27807026 0.53024343 0.64044096 0.37882224 0.61937056 0.49112250 0.50671216 0.56114938 0.48214436 0.52432703 0.58819129 0.55818626 0.55363638 0.62657168 0.77042843 0.52360643 0.66740396 0.70625159 0.51478664 0.61286260 0.68709880 0.55320923 0.54839123 0.76143883 0.37379294 0.65934411 0.78564853 0.34343117 0.52295776 0.42283550 0.22037977 0.59982423 0.44083505 0.17168287 0.55945634 0.23964070 0.37677730 0.50270514 0.32839759 0.35888457 0.64694452 0.32738917 0.41487303 0.64145513 0.24988888 0.28925691 0.69197425 0.40832583 0.29656440 0.68169345 0.37046619 0.19880590 0.49340799 0.27049157 0.18776646 0.53298474 0.21180003 0.19478333 position of ions in cartesian coordinates (Angst): 11.14291500 11.61419940 6.16922040 11.01364890 9.37483100 8.35016130 13.85160240 10.14322680 5.88807570 18.59098920 12.24314760 5.27525700 17.61807960 10.35220900 7.56155085 18.95453610 14.35320660 7.58119380 10.44767640 11.07704180 7.82867790 13.00165530 11.78896600 6.10341570 7.28436510 11.13222540 8.34311850 6.01983090 9.40562860 10.46756790 6.71084640 8.21830000 7.72968420 17.35047480 10.99519900 5.83899270 18.41419140 14.01164200 5.82379005 17.11457970 8.49403760 3.73513365 16.18254780 5.80663840 4.73573895 19.13010030 6.42576280 4.76109570 10.84001400 12.21378240 8.96917860 8.79806550 11.04218000 7.72480155 13.37564760 12.53421840 7.58629080 13.36605840 12.87342020 4.86122655 15.95981100 11.80715740 5.75169495 17.30977260 9.70748780 4.82906175 16.76214450 14.31223100 5.65053540 19.24456110 14.99900480 4.77652560 6.69346770 9.57126180 8.85628395 6.52836150 8.64333920 6.07392810 4.50658440 10.18645140 10.76981955 17.49355470 6.93396980 4.38149310 20.36224050 7.34934100 3.99331380 15.46560750 4.94373280 3.42949110 10.84615470 10.89675800 5.38546185 10.67422320 12.57955540 5.91401250 11.73602550 12.58105960 8.82473880 10.75351230 8.60281020 7.61006985 10.54198980 9.09800500 9.30560550 12.10353030 9.34955000 8.49803055 14.88912750 10.32606000 5.84247090 13.61804640 9.71520800 4.92516885 13.71134280 9.47807060 6.72004545 14.30350950 12.81294400 7.68521025 14.32189260 12.90108480 4.66056615 7.23264600 12.01777120 9.54732015 6.41803800 11.69637540 7.26868275 5.81884950 7.94357040 10.68206025 6.96657390 9.98956160 11.45842545 8.00936010 7.48686760 7.81737270 5.58285780 7.32393240 8.12869335 7.33828260 8.93446300 5.53255185 5.68783080 9.10946640 5.74061295 4.48391490 11.17840640 10.99505265 3.66600210 9.91140700 10.26644925 19.58447430 11.87744200 5.55581745 18.55760160 12.25789960 4.17105390 15.90730290 12.80881920 5.68233360 18.58111680 9.82245000 7.60068240 16.83448140 9.64288720 7.86490545 17.64573870 11.16372520 8.30454570 18.79715040 15.40856860 7.85409645 20.02211880 14.12503180 7.72179960 18.38587800 13.74197600 8.29813845 16.45173690 15.22877660 5.60689410 19.78032330 15.71297060 5.15146755 15.68873280 8.45671000 3.30569655 17.99472690 8.81670100 2.57524305 16.78369020 4.79281400 5.65165950 15.08115420 6.56795180 5.38326855 19.40833560 6.54778340 6.22309545 19.24365390 4.99777760 4.33885365 20.75922750 8.16651660 4.44846600 20.45080350 7.40932380 2.98208850 14.80223970 5.40983140 2.81649690 15.98954220 4.23600060 2.92174995 -------------------------------------------------------------------------------------------------------- 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 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2382 Maximum index for augmentation-charges 4251 (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) : 0.1633712E+04 (-0.4228723E+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 = 16704.91112203 -Hartree energ DENC = -22216.20677716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70603692 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02283577 eigenvalues EBANDS = -925.57150593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1633.71166382 eV energy without entropy = 1633.68882805 energy(sigma->0) = 1633.70405190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325831E+04 (-0.1245608E+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 = 16704.91112203 -Hartree energ DENC = -22216.20677716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70603692 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01434411 eigenvalues EBANDS = -2251.39361227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 307.88106582 eV energy without entropy = 307.86672171 energy(sigma->0) = 307.87628445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6619551E+03 (-0.6576348E+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 = 16704.91112203 -Hartree energ DENC = -22216.20677716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70603692 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02472253 eigenvalues EBANDS = -2913.35910212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.07404562 eV energy without entropy = -354.09876814 energy(sigma->0) = -354.08228646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7880884E+02 (-0.7851621E+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 = 16704.91112203 -Hartree energ DENC = -22216.20677716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70603692 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03278378 eigenvalues EBANDS = -2992.17600501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.88288725 eV energy without entropy = -432.91567103 energy(sigma->0) = -432.89381518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1794748E+01 (-0.1791605E+01) number of electron 184.0000046 magnetization augmentation part 8.2989699 magnetization Broyden mixing: rms(total) = 0.42757E+01 rms(broyden)= 0.42732E+01 rms(prec ) = 0.44358E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22216.20677716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70603692 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03315073 eigenvalues EBANDS = -2993.97111989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67763518 eV energy without entropy = -434.71078591 energy(sigma->0) = -434.68868542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4623662E+02 (-0.1485244E+02) number of electron 184.0000040 magnetization augmentation part 6.4214873 magnetization Broyden mixing: rms(total) = 0.20846E+01 rms(broyden)= 0.20838E+01 rms(prec ) = 0.21228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 1.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22641.66506776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.95295608 PAW double counting = 10154.01682057 -10008.54958657 entropy T*S EENTRO = 0.04350703 eigenvalues EBANDS = -2542.39247531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.44101833 eV energy without entropy = -388.48452536 energy(sigma->0) = -388.45552067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3577705E+01 (-0.1274188E+01) number of electron 184.0000038 magnetization augmentation part 6.1214051 magnetization Broyden mixing: rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01 rms(prec ) = 0.10630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2949 1.2949 1.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22784.01380069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.22537240 PAW double counting = 15121.88137246 -14977.18037510 entropy T*S EENTRO = 0.04681621 eigenvalues EBANDS = -2403.97552598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.86331308 eV energy without entropy = -384.91012929 energy(sigma->0) = -384.87891848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1423753E+01 (-0.2139501E+00) number of electron 184.0000037 magnetization augmentation part 6.2212288 magnetization Broyden mixing: rms(total) = 0.42059E+00 rms(broyden)= 0.42054E+00 rms(prec ) = 0.43929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.3038 1.0810 1.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22856.22700243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.18671455 PAW double counting = 17367.02659654 -17222.54207922 entropy T*S EENTRO = 0.02963364 eigenvalues EBANDS = -2334.06625058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43955987 eV energy without entropy = -383.46919351 energy(sigma->0) = -383.44943775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5668733E+00 (-0.7308307E-01) number of electron 184.0000037 magnetization augmentation part 6.1874193 magnetization Broyden mixing: rms(total) = 0.11608E+00 rms(broyden)= 0.11585E+00 rms(prec ) = 0.13557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 2.3113 1.0181 0.9911 0.9911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22940.91384867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46069362 PAW double counting = 19087.55089096 -18943.38802996 entropy T*S EENTRO = 0.04254702 eigenvalues EBANDS = -2252.77776714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87268654 eV energy without entropy = -382.91523356 energy(sigma->0) = -382.88686888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3734534E-01 (-0.4631956E-01) number of electron 184.0000036 magnetization augmentation part 6.1783854 magnetization Broyden mixing: rms(total) = 0.81600E-01 rms(broyden)= 0.81384E-01 rms(prec ) = 0.98230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 2.2430 1.4788 1.0409 1.0409 0.5588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22956.71681763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84367761 PAW double counting = 19127.97025679 -18983.76901453 entropy T*S EENTRO = 0.03581538 eigenvalues EBANDS = -2237.35208644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83534120 eV energy without entropy = -382.87115657 energy(sigma->0) = -382.84727965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3111092E-01 (-0.3046541E-02) number of electron 184.0000036 magnetization augmentation part 6.1776441 magnetization Broyden mixing: rms(total) = 0.72222E-01 rms(broyden)= 0.72132E-01 rms(prec ) = 0.87766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 2.2598 1.4117 1.0040 1.0040 0.5903 0.5903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22971.46534999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08178061 PAW double counting = 19112.94793742 -18968.68524486 entropy T*S EENTRO = 0.03938119 eigenvalues EBANDS = -2222.87556226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80423028 eV energy without entropy = -382.84361146 energy(sigma->0) = -382.81735734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.8764526E-02 (-0.4298055E-02) number of electron 184.0000036 magnetization augmentation part 6.1770713 magnetization Broyden mixing: rms(total) = 0.63889E-01 rms(broyden)= 0.63733E-01 rms(prec ) = 0.78059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.0677 2.0677 1.0980 1.0980 0.8423 0.8423 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22976.05602601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17215074 PAW double counting = 19116.84703251 -18972.57633200 entropy T*S EENTRO = 0.04404274 eigenvalues EBANDS = -2218.37916136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79546575 eV energy without entropy = -382.83950849 energy(sigma->0) = -382.81014666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1445572E-01 (-0.1442157E-01) number of electron 184.0000037 magnetization augmentation part 6.1752327 magnetization Broyden mixing: rms(total) = 0.87650E-01 rms(broyden)= 0.87256E-01 rms(prec ) = 0.98402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 2.4176 2.4176 1.1350 1.1350 0.9862 0.5848 0.5848 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -22995.56437470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50010462 PAW double counting = 19100.82076449 -18956.49792305 entropy T*S EENTRO = 0.04171840 eigenvalues EBANDS = -2199.23412741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78101003 eV energy without entropy = -382.82272843 energy(sigma->0) = -382.79491617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1454181E-01 (-0.1307626E-01) number of electron 184.0000036 magnetization augmentation part 6.1752189 magnetization Broyden mixing: rms(total) = 0.38608E-01 rms(broyden)= 0.38101E-01 rms(prec ) = 0.47002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 2.6584 2.6584 1.0918 1.0918 0.9004 0.8539 0.6296 0.6296 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23006.87471149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66639076 PAW double counting = 19090.06472456 -18945.71074513 entropy T*S EENTRO = 0.04424367 eigenvalues EBANDS = -2188.10919822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76646822 eV energy without entropy = -382.81071189 energy(sigma->0) = -382.78121611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1308944E-02 (-0.1120815E-02) number of electron 184.0000036 magnetization augmentation part 6.1730802 magnetization Broyden mixing: rms(total) = 0.21294E-01 rms(broyden)= 0.21247E-01 rms(prec ) = 0.28655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 3.3154 2.5104 1.2276 1.2276 1.0126 1.0126 0.9003 0.6006 0.6006 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23017.50404226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81894839 PAW double counting = 19080.04080905 -18935.67261326 entropy T*S EENTRO = 0.04329710 eigenvalues EBANDS = -2177.64700381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76777717 eV energy without entropy = -382.81107426 energy(sigma->0) = -382.78220953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9528115E-02 (-0.9193680E-03) number of electron 184.0000036 magnetization augmentation part 6.1713230 magnetization Broyden mixing: rms(total) = 0.14655E-01 rms(broyden)= 0.14580E-01 rms(prec ) = 0.19330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 3.6410 2.4553 1.7105 1.2420 0.9944 0.9944 0.8609 0.8609 0.6134 0.6134 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23029.84779403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94821897 PAW double counting = 19062.48448912 -18918.10622232 entropy T*S EENTRO = 0.04377692 eigenvalues EBANDS = -2165.45260156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77730528 eV energy without entropy = -382.82108220 energy(sigma->0) = -382.79189759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1168756E-01 (-0.8726743E-03) number of electron 184.0000036 magnetization augmentation part 6.1705223 magnetization Broyden mixing: rms(total) = 0.19936E-01 rms(broyden)= 0.19864E-01 rms(prec ) = 0.22746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 3.9487 2.4408 1.4443 1.2410 1.2410 1.1191 1.1191 0.7660 0.7660 0.6231 0.6231 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23037.04640774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99524727 PAW double counting = 19056.55997716 -18912.18086272 entropy T*S EENTRO = 0.04609035 eigenvalues EBANDS = -2158.31586477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78899284 eV energy without entropy = -382.83508318 energy(sigma->0) = -382.80435628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6358369E-02 (-0.6670057E-03) number of electron 184.0000036 magnetization augmentation part 6.1715599 magnetization Broyden mixing: rms(total) = 0.73011E-02 rms(broyden)= 0.71798E-02 rms(prec ) = 0.97395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 4.9436 2.4787 2.4787 1.1139 1.1139 1.1138 1.1138 1.0396 0.7501 0.7501 0.6256 0.6256 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23040.68178707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00250665 PAW double counting = 19052.80646756 -18908.42249349 entropy T*S EENTRO = 0.04846343 eigenvalues EBANDS = -2154.70133590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79535121 eV energy without entropy = -382.84381463 energy(sigma->0) = -382.81150568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7627960E-02 (-0.2193489E-03) number of electron 184.0000036 magnetization augmentation part 6.1711266 magnetization Broyden mixing: rms(total) = 0.83434E-02 rms(broyden)= 0.83215E-02 rms(prec ) = 0.10267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 4.9436 2.4787 2.4787 1.1146 1.1146 1.1148 1.1148 1.0403 0.7495 0.7495 0.6256 0.6256 0.2805 0.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23045.11357383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.02133999 PAW double counting = 19050.93014158 -18906.54742614 entropy T*S EENTRO = 0.05166795 eigenvalues EBANDS = -2150.29795635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80297917 eV energy without entropy = -382.85464711 energy(sigma->0) = -382.82020181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5652834E-04 (-0.6967915E-04) number of electron 184.0000036 magnetization augmentation part 6.1709414 magnetization Broyden mixing: rms(total) = 0.84641E-02 rms(broyden)= 0.84620E-02 rms(prec ) = 0.10324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2336 4.9422 2.4777 2.4777 1.1151 1.1151 1.1157 1.1157 1.0358 0.7490 0.7490 0.6254 0.6254 0.2805 0.0395 0.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23045.09116394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.02140975 PAW double counting = 19050.87744503 -18906.49471929 entropy T*S EENTRO = 0.05158468 eigenvalues EBANDS = -2150.32030650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80292264 eV energy without entropy = -382.85450732 energy(sigma->0) = -382.82011753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2158113E-03 (-0.1267432E-05) number of electron 184.0000036 magnetization augmentation part 6.1709451 magnetization Broyden mixing: rms(total) = 0.83959E-02 rms(broyden)= 0.83958E-02 rms(prec ) = 0.10273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 4.9370 2.4783 2.4783 1.1151 1.1151 1.1160 1.1160 1.0308 0.7528 0.7528 0.6254 0.6254 0.2805 0.2728 0.2420 0.0963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23045.14727927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.02109142 PAW double counting = 19051.15093314 -18906.76813584 entropy T*S EENTRO = 0.05170017 eigenvalues EBANDS = -2150.26427570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80313845 eV energy without entropy = -382.85483862 energy(sigma->0) = -382.82037184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.8450848E-03 (-0.2149833E-05) number of electron 184.0000036 magnetization augmentation part 6.1710343 magnetization Broyden mixing: rms(total) = 0.83685E-02 rms(broyden)= 0.83681E-02 rms(prec ) = 0.10280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 4.9218 2.4823 2.4823 0.8820 0.8820 1.1182 1.1182 1.1158 1.1158 1.0304 0.7571 0.7571 0.6241 0.6241 0.2805 0.4421 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23045.32835805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01949943 PAW double counting = 19053.05008850 -18908.66663341 entropy T*S EENTRO = 0.05214067 eigenvalues EBANDS = -2150.08354830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80398353 eV energy without entropy = -382.85612420 energy(sigma->0) = -382.82136376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3063200E-02 (-0.6000183E-04) number of electron 184.0000036 magnetization augmentation part 6.1715416 magnetization Broyden mixing: rms(total) = 0.13032E-01 rms(broyden)= 0.13027E-01 rms(prec ) = 0.14749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 4.8052 2.5079 2.5079 2.4835 2.4835 1.0698 1.0698 1.1196 1.1196 1.0487 0.8321 0.8321 0.6211 0.6211 0.6971 0.6971 0.2805 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23045.91965046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01050743 PAW double counting = 19062.27115788 -18917.88476825 entropy T*S EENTRO = 0.05405944 eigenvalues EBANDS = -2149.49118039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80704673 eV energy without entropy = -382.86110617 energy(sigma->0) = -382.82506655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2144270E-02 (-0.1557693E-03) number of electron 184.0000036 magnetization augmentation part 6.1722989 magnetization Broyden mixing: rms(total) = 0.23607E-01 rms(broyden)= 0.23601E-01 rms(prec ) = 0.24817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6009 4.9552 4.3350 4.3350 2.8269 2.4563 1.1231 1.1231 1.2181 1.0487 1.0487 1.0632 1.0632 0.6213 0.6213 0.7760 0.7760 0.6562 0.2805 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23046.32322979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99744793 PAW double counting = 19076.69921371 -18932.30850373 entropy T*S EENTRO = 0.05601603 eigenvalues EBANDS = -2149.08296278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80919100 eV energy without entropy = -382.86520703 energy(sigma->0) = -382.82786301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6637966E-02 (-0.5709538E-03) number of electron 184.0000036 magnetization augmentation part 6.1733326 magnetization Broyden mixing: rms(total) = 0.46706E-01 rms(broyden)= 0.46704E-01 rms(prec ) = 0.47552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 6.2071 3.0717 3.0717 2.8864 2.3976 1.5978 1.0961 1.0961 1.1548 1.1548 1.0159 1.0159 0.6214 0.6214 0.8190 0.8190 0.2805 0.6532 0.6532 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.19606267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97176805 PAW double counting = 19103.68158157 -18959.28303417 entropy T*S EENTRO = 0.05779448 eigenvalues EBANDS = -2147.20070385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81582897 eV energy without entropy = -382.87362345 energy(sigma->0) = -382.83509380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1110071E-02 (-0.2900546E-03) number of electron 184.0000036 magnetization augmentation part 6.1725171 magnetization Broyden mixing: rms(total) = 0.32034E-01 rms(broyden)= 0.32032E-01 rms(prec ) = 0.33000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 6.2865 3.1951 3.1951 2.8462 2.4011 1.7215 1.1115 1.1115 1.1028 1.1028 1.0119 1.0119 0.6214 0.6214 0.8288 0.8288 0.6769 0.6769 0.2805 0.0898 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.41876402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98636321 PAW double counting = 19085.65107412 -18941.25639587 entropy T*S EENTRO = 0.05742315 eigenvalues EBANDS = -2146.98724712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81471890 eV energy without entropy = -382.87214205 energy(sigma->0) = -382.83385995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3046958E-03 (-0.4091018E-04) number of electron 184.0000036 magnetization augmentation part 6.1723408 magnetization Broyden mixing: rms(total) = 0.28782E-01 rms(broyden)= 0.28782E-01 rms(prec ) = 0.29797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 6.3322 3.6148 3.6148 2.8642 2.3815 1.8825 1.0961 1.0961 1.1212 1.0171 1.0171 0.9114 0.8674 0.8674 0.6213 0.6213 0.6844 0.6844 0.2805 0.5062 0.5062 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.34878388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98979493 PAW double counting = 19080.96637924 -18936.57272239 entropy T*S EENTRO = 0.05719250 eigenvalues EBANDS = -2147.05910223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81441420 eV energy without entropy = -382.87160671 energy(sigma->0) = -382.83347837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2342386E-02 (-0.8913616E-04) number of electron 184.0000036 magnetization augmentation part 6.1727243 magnetization Broyden mixing: rms(total) = 0.40076E-01 rms(broyden)= 0.40076E-01 rms(prec ) = 0.41051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 6.1213 4.3360 4.3360 2.9216 2.3300 1.9453 1.0445 1.0445 1.1260 1.1260 0.9705 0.9705 0.2805 0.8576 0.8576 0.7436 0.7436 0.6765 0.6215 0.6215 0.6593 0.6593 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.66105609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97875036 PAW double counting = 19090.61590902 -18946.21865286 entropy T*S EENTRO = 0.05806234 eigenvalues EBANDS = -2146.74259698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81675659 eV energy without entropy = -382.87481893 energy(sigma->0) = -382.83611070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2524182E-02 (-0.1082120E-03) number of electron 184.0000036 magnetization augmentation part 6.1731122 magnetization Broyden mixing: rms(total) = 0.51482E-01 rms(broyden)= 0.51481E-01 rms(prec ) = 0.52643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 6.1522 4.4804 4.4804 2.9115 2.3797 1.8397 0.9600 0.9600 1.0420 1.0420 1.1161 1.1161 0.8944 0.8944 0.6214 0.6214 0.9286 0.8370 0.7108 0.7108 0.2805 0.4898 0.4898 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.67702382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96565881 PAW double counting = 19097.37665936 -18952.97590324 entropy T*S EENTRO = 0.05886757 eigenvalues EBANDS = -2146.72036706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81928077 eV energy without entropy = -382.87814834 energy(sigma->0) = -382.83890329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1619852E-03 (-0.1278952E-04) number of electron 184.0000036 magnetization augmentation part 6.1730539 magnetization Broyden mixing: rms(total) = 0.52316E-01 rms(broyden)= 0.52316E-01 rms(prec ) = 0.53523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 6.1482 4.5798 4.5798 2.9040 2.3658 1.7681 1.0826 1.0826 1.0669 1.0669 1.1172 1.1172 0.9130 0.9130 0.6213 0.6213 0.8990 0.8398 0.6858 0.6858 0.2805 0.5021 0.5021 0.4892 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.63064007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96471927 PAW double counting = 19097.88975651 -18953.48865622 entropy T*S EENTRO = 0.05891053 eigenvalues EBANDS = -2146.76636040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81944276 eV energy without entropy = -382.87835329 energy(sigma->0) = -382.83907960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.4956000E-03 (-0.9713309E-05) number of electron 184.0000036 magnetization augmentation part 6.1733480 magnetization Broyden mixing: rms(total) = 0.55378E-01 rms(broyden)= 0.55378E-01 rms(prec ) = 0.56642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 6.1045 4.7806 4.7806 2.8920 2.3837 1.7136 1.1432 1.1432 1.0695 1.0695 1.1022 1.1022 0.9139 0.9139 0.8842 0.8842 0.6214 0.6214 0.6801 0.6801 0.5544 0.5544 0.2805 0.4380 0.4380 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.60474820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96149269 PAW double counting = 19099.61145713 -18955.20914202 entropy T*S EENTRO = 0.05904279 eigenvalues EBANDS = -2146.79086836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81993836 eV energy without entropy = -382.87898114 energy(sigma->0) = -382.83961929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.1832137E-03 (-0.3314571E-05) number of electron 184.0000036 magnetization augmentation part 6.1733812 magnetization Broyden mixing: rms(total) = 0.56545E-01 rms(broyden)= 0.56545E-01 rms(prec ) = 0.57851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 6.0151 5.0171 5.0171 2.8352 2.3928 1.4895 1.4895 1.6869 1.0730 1.0730 1.1116 1.1116 0.7299 0.7299 0.9259 0.9259 0.8653 0.8653 0.6213 0.6213 0.6787 0.6787 0.2805 0.5306 0.5072 0.5072 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.53895940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96064562 PAW double counting = 19100.12417125 -18955.72148768 entropy T*S EENTRO = 0.05905539 eigenvalues EBANDS = -2146.85637439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82012157 eV energy without entropy = -382.87917696 energy(sigma->0) = -382.83980670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1052534E-02 (-0.3446286E-04) number of electron 184.0000036 magnetization augmentation part 6.1738525 magnetization Broyden mixing: rms(total) = 0.63298E-01 rms(broyden)= 0.63298E-01 rms(prec ) = 0.64720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 6.2981 4.1886 4.1886 3.0097 2.8856 2.3978 1.6667 1.4794 1.4794 1.1208 1.1208 1.0743 1.0743 0.9321 0.9321 0.8620 0.8620 0.2805 0.7046 0.7046 0.6707 0.6707 0.6214 0.6214 0.5679 0.5679 0.0898 0.4532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.48897795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95495345 PAW double counting = 19105.48576344 -18961.08072707 entropy T*S EENTRO = 0.05933440 eigenvalues EBANDS = -2146.90434800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82117410 eV energy without entropy = -382.88050850 energy(sigma->0) = -382.84095224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.1396934E-02 (-0.6386645E-04) number of electron 184.0000036 magnetization augmentation part 6.1730745 magnetization Broyden mixing: rms(total) = 0.53991E-01 rms(broyden)= 0.53991E-01 rms(prec ) = 0.55214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 6.2991 4.2078 4.2078 2.5697 2.8778 2.3991 1.6976 1.4535 1.4535 1.1366 1.1366 1.0741 1.0741 0.9214 0.9214 0.8609 0.8609 0.6522 0.6522 0.6214 0.6214 0.7114 0.7114 0.2805 0.5810 0.5810 0.2644 0.4562 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.69521079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96257619 PAW double counting = 19098.67746494 -18954.27553318 entropy T*S EENTRO = 0.05903194 eigenvalues EBANDS = -2146.70093389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81977717 eV energy without entropy = -382.87880911 energy(sigma->0) = -382.83945448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1983869E-03 (-0.4806012E-05) number of electron 184.0000036 magnetization augmentation part 6.1732403 magnetization Broyden mixing: rms(total) = 0.54649E-01 rms(broyden)= 0.54649E-01 rms(prec ) = 0.55884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 6.3791 3.8015 3.9342 3.9342 2.7793 2.3144 1.8049 1.8049 1.7067 0.5071 1.1033 1.1033 1.0615 1.0615 0.8960 0.8960 0.7459 0.7459 0.8949 0.8029 0.8029 0.6213 0.6213 0.2805 0.5794 0.5794 0.6628 0.5915 0.4513 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.67877880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96179679 PAW double counting = 19099.52524607 -18955.12300382 entropy T*S EENTRO = 0.05907040 eigenvalues EBANDS = -2146.71713383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81997556 eV energy without entropy = -382.87904596 energy(sigma->0) = -382.83966569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 307 total energy-change (2. order) : 0.2998327E-03 (-0.1394126E-04) number of electron 184.0000036 magnetization augmentation part 6.1729185 magnetization Broyden mixing: rms(total) = 0.50637E-01 rms(broyden)= 0.50636E-01 rms(prec ) = 0.51765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 6.4011 4.1585 3.8712 3.8712 2.7875 2.2914 1.8776 1.8776 1.7105 0.6154 1.0999 1.0999 1.0612 1.0612 0.8865 0.8865 0.7783 0.7783 0.8844 0.7965 0.7965 0.6213 0.6213 0.6697 0.5729 0.5729 0.2805 0.0898 0.4916 0.4190 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.83596505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96515784 PAW double counting = 19095.78297562 -18951.38208595 entropy T*S EENTRO = 0.05906252 eigenvalues EBANDS = -2146.56164833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81967572 eV energy without entropy = -382.87873824 energy(sigma->0) = -382.83936323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2581563E-03 (-0.1001089E-04) number of electron 184.0000036 magnetization augmentation part 6.1727568 magnetization Broyden mixing: rms(total) = 0.47157E-01 rms(broyden)= 0.47157E-01 rms(prec ) = 0.48232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 6.4016 4.1509 3.8717 3.8717 2.7883 2.2915 1.8753 1.8753 1.7121 0.6087 1.0997 1.0997 1.0614 1.0614 0.8862 0.8862 0.7791 0.7791 0.8833 0.7964 0.7964 0.6213 0.6213 0.6698 0.5732 0.5732 0.2805 0.0898 0.0342 0.4823 0.4277 0.4277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.87120587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96762751 PAW double counting = 19092.85111379 -18948.45139804 entropy T*S EENTRO = 0.05903983 eigenvalues EBANDS = -2146.52742241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81941757 eV energy without entropy = -382.87845740 energy(sigma->0) = -382.83909751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4990366E-04 (-0.4647872E-06) number of electron 184.0000036 magnetization augmentation part 6.1727900 magnetization Broyden mixing: rms(total) = 0.47630E-01 rms(broyden)= 0.47630E-01 rms(prec ) = 0.48711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 6.4413 3.4309 3.5676 3.5676 2.8977 1.6208 2.3131 2.3131 2.3273 1.1830 1.4061 1.0964 1.0964 1.0523 1.0523 0.9887 0.9887 0.8644 0.8644 0.8555 0.7929 0.7929 0.2805 0.6213 0.6213 0.5975 0.5975 0.6647 0.6057 0.5845 0.5845 0.0898 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.85943414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96712991 PAW double counting = 19093.36660302 -18948.96663381 entropy T*S EENTRO = 0.05899860 eigenvalues EBANDS = -2146.53895867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81946747 eV energy without entropy = -382.87846607 energy(sigma->0) = -382.83913367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2580745E-03 (-0.4620999E-05) number of electron 184.0000036 magnetization augmentation part 6.1729787 magnetization Broyden mixing: rms(total) = 0.48796E-01 rms(broyden)= 0.48796E-01 rms(prec ) = 0.49860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 6.8661 5.9328 3.2773 3.2773 2.6907 3.0688 2.4949 2.4949 2.3178 1.0176 1.0492 1.0492 1.1112 1.1112 1.1925 1.0821 1.0821 0.0898 0.8451 0.8451 0.8793 0.2805 0.7775 0.7775 0.6213 0.6213 0.6068 0.6068 0.6145 0.6145 0.6781 0.5672 0.5672 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23048.91549019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96405317 PAW double counting = 19095.86900386 -18951.46770719 entropy T*S EENTRO = 0.05868573 eigenvalues EBANDS = -2146.48109856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81972555 eV energy without entropy = -382.87841128 energy(sigma->0) = -382.83928746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 299 total energy-change (2. order) : 0.1394674E-02 (-0.1250267E-03) number of electron 184.0000036 magnetization augmentation part 6.1721851 magnetization Broyden mixing: rms(total) = 0.34870E-01 rms(broyden)= 0.34869E-01 rms(prec ) = 0.35663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 7.1383 6.1544 3.4379 3.3331 3.3331 3.2804 2.3857 2.1348 2.1348 1.0030 1.4180 1.0382 1.0382 1.1787 1.1787 1.0354 1.0354 0.8595 0.8595 0.9073 0.9073 0.7963 0.7963 0.8232 0.2805 0.6213 0.6213 0.5967 0.5967 0.6227 0.6227 0.6780 0.5888 0.0898 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23049.11239997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97381833 PAW double counting = 19086.25523173 -18941.85694096 entropy T*S EENTRO = 0.05740869 eigenvalues EBANDS = -2146.28827632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81833087 eV energy without entropy = -382.87573956 energy(sigma->0) = -382.83746710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1326923E-04 (-0.3295066E-04) number of electron 184.0000036 magnetization augmentation part 6.1723543 magnetization Broyden mixing: rms(total) = 0.33017E-01 rms(broyden)= 0.33017E-01 rms(prec ) = 0.33748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 7.2126 6.8202 3.4731 3.2575 3.2575 3.4055 2.3590 2.0930 2.0930 1.0046 1.7774 1.0861 1.0861 1.0658 1.0658 1.1128 1.1128 0.8757 0.8757 0.9212 0.8567 0.8567 0.8065 0.8065 0.6212 0.6212 0.5980 0.5980 0.6778 0.6269 0.6269 0.2805 0.0898 0.5756 0.4552 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23049.16583689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97408025 PAW double counting = 19085.00907023 -18940.61036515 entropy T*S EENTRO = 0.05690216 eigenvalues EBANDS = -2146.23502236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81834414 eV energy without entropy = -382.87524630 energy(sigma->0) = -382.83731153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1422151E-04 (-0.4614788E-05) number of electron 184.0000036 magnetization augmentation part 6.1722914 magnetization Broyden mixing: rms(total) = 0.32123E-01 rms(broyden)= 0.32123E-01 rms(prec ) = 0.32798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 7.4948 7.2182 3.3597 3.2635 3.2635 3.3663 2.3211 2.1853 2.1853 1.0071 1.6100 1.0924 1.0924 1.0606 1.0606 1.0725 1.0725 0.9009 0.9009 0.9147 0.9059 0.9059 0.8121 0.8121 0.2805 0.6803 0.6212 0.6212 0.5986 0.5986 0.6301 0.6301 0.5721 0.0898 0.4554 0.2925 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23049.21706874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97364313 PAW double counting = 19084.76228248 -18940.36310626 entropy T*S EENTRO = 0.05661149 eigenvalues EBANDS = -2146.18354809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81835836 eV energy without entropy = -382.87496986 energy(sigma->0) = -382.83722886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1539101E-03 (-0.9008817E-05) number of electron 184.0000036 magnetization augmentation part 6.1721672 magnetization Broyden mixing: rms(total) = 0.29404E-01 rms(broyden)= 0.29403E-01 rms(prec ) = 0.30007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 7.2182 7.4904 3.3605 3.2634 3.2634 3.3660 2.3209 2.1857 2.1857 1.0070 1.6101 1.0927 1.0927 1.0608 1.0608 1.0725 1.0725 0.9006 0.9006 0.9150 0.9058 0.9058 0.8123 0.8123 0.6804 0.6212 0.6212 0.5986 0.5986 0.6301 0.6301 0.2805 0.5721 0.0898 0.0097 0.4554 0.2950 0.2950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23049.24246914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97484283 PAW double counting = 19082.63192712 -18938.23288317 entropy T*S EENTRO = 0.05635626 eigenvalues EBANDS = -2146.15880598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81820445 eV energy without entropy = -382.87456072 energy(sigma->0) = -382.83698987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.8901410E-05 (-0.1123713E-05) number of electron 184.0000036 magnetization augmentation part 6.1721672 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16704.91112203 -Hartree energ DENC = -23049.24587421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97468620 PAW double counting = 19082.31826065 -18937.91894638 entropy T*S EENTRO = 0.05625664 eigenvalues EBANDS = -2146.15540607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81819555 eV energy without entropy = -382.87445219 energy(sigma->0) = -382.83694776 -------------------------------------------------------------------------------------------------------- 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 -57.0822 2 -57.1566 3 -56.9277 4 -57.8947 5 -57.8593 6 -58.3522 7 -92.7353 8 -92.9138 9 -93.1313 10 -92.9983 11 -92.9636 12 -93.4512 13 -93.9723 14 -93.4163 15 -93.0563 16 -93.1540 17 -79.0251 18 -79.6452 19 -79.8419 20 -79.5611 21 -80.0191 22 -80.1267 23 -81.0270 24 -80.6124 25 -72.1338 26 -72.3616 27 -72.4963 28 -72.1872 29 -72.6550 30 -72.3863 31 -41.1573 32 -41.0688 33 -43.1005 34 -40.9467 35 -40.9167 36 -40.9734 37 -41.2146 38 -41.1492 39 -41.1935 40 -44.1627 41 -43.9218 42 -39.8906 43 -39.8050 44 -40.0160 45 -40.0021 46 -39.9182 47 -39.9800 48 -43.0583 49 -43.0810 50 -43.2090 51 -43.2236 52 -42.0963 53 -42.0271 54 -43.9504 55 -41.6762 56 -41.6309 57 -41.7137 58 -42.1640 59 -42.1379 60 -42.1229 61 -45.2957 62 -45.0427 63 -40.1996 64 -40.1241 65 -40.1293 66 -40.1053 67 -40.0983 68 -40.0918 69 -43.3842 70 -43.3458 71 -43.1350 72 -43.1512 E-fermi : -5.3663 XC(G=0): -1.0715 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5375 2.00000 2 -24.9360 2.00000 3 -24.6597 2.00000 4 -24.2935 2.00000 5 -24.0262 2.00000 6 -23.8631 2.00000 7 -23.7386 2.00000 8 -23.2807 2.00000 9 -20.8176 2.00000 10 -20.6842 2.00000 11 -20.5563 2.00000 12 -20.5033 2.00000 13 -19.8195 2.00000 14 -19.7073 2.00000 15 -17.6477 2.00000 16 -17.1583 2.00000 17 -16.7653 2.00000 18 -16.7004 2.00000 19 -16.2576 2.00000 20 -15.8708 2.00000 21 -14.3019 2.00000 22 -13.8285 2.00000 23 -13.4562 2.00000 24 -13.2255 2.00000 25 -13.0068 2.00000 26 -12.9273 2.00000 27 -12.8141 2.00000 28 -12.6299 2.00000 29 -12.2375 2.00000 30 -12.1999 2.00000 31 -11.7902 2.00000 32 -11.6481 2.00000 33 -11.6216 2.00000 34 -11.5553 2.00000 35 -11.4766 2.00000 36 -11.3857 2.00000 37 -10.9405 2.00000 38 -10.6257 2.00000 39 -10.4866 2.00000 40 -10.4301 2.00000 41 -10.2656 2.00000 42 -10.1364 2.00000 43 -9.8924 2.00000 44 -9.8101 2.00000 45 -9.7587 2.00000 46 -9.7417 2.00000 47 -9.6417 2.00000 48 -9.5729 2.00000 49 -9.4949 2.00000 50 -9.4667 2.00000 51 -9.3194 2.00000 52 -9.2688 2.00000 53 -9.1890 2.00000 54 -9.0479 2.00000 55 -8.9993 2.00000 56 -8.8538 2.00000 57 -8.8195 2.00000 58 -8.7952 2.00000 59 -8.6080 2.00000 60 -8.5482 2.00000 61 -8.5088 2.00000 62 -8.4819 2.00000 63 -8.4512 2.00000 64 -8.3293 2.00000 65 -8.2642 2.00000 66 -8.1714 2.00000 67 -8.0063 2.00000 68 -7.8338 2.00000 69 -7.8084 2.00000 70 -7.6566 2.00000 71 -7.5883 2.00000 72 -7.4911 2.00000 73 -7.4211 2.00000 74 -7.3250 2.00000 75 -7.2762 2.00000 76 -7.2553 2.00000 77 -7.2124 2.00000 78 -7.0450 2.00000 79 -6.8423 2.00000 80 -6.8049 2.00000 81 -6.7021 2.00000 82 -6.5047 2.00000 83 -6.4290 2.00000 84 -6.3582 2.00000 85 -6.2677 2.00000 86 -6.2356 2.00000 87 -6.1824 2.00000 88 -5.7822 2.01225 89 -5.5913 2.06742 90 -5.5676 2.05159 91 -5.5453 2.02112 92 -5.4880 1.84762 93 -1.1107 -0.00000 94 -0.6062 -0.00000 95 -0.4443 -0.00000 96 -0.3914 -0.00000 97 -0.3360 -0.00000 98 -0.2085 -0.00000 99 -0.1248 -0.00000 100 0.0944 0.00000 101 0.1306 0.00000 102 0.1515 0.00000 103 0.1875 0.00000 104 0.2692 0.00000 105 0.3159 0.00000 106 0.3491 0.00000 107 0.4066 0.00000 108 0.4343 0.00000 109 0.4870 0.00000 110 0.5104 0.00000 111 0.5468 0.00000 112 0.5738 0.00000 113 0.6056 0.00000 114 0.6220 0.00000 115 0.6834 0.00000 116 0.7014 0.00000 117 0.7181 0.00000 118 0.7485 0.00000 119 0.7980 0.00000 120 0.8344 0.00000 121 0.8717 0.00000 122 0.8754 0.00000 123 0.9170 0.00000 124 0.9454 0.00000 125 0.9858 0.00000 126 1.0060 0.00000 127 1.0258 0.00000 128 1.0459 0.00000 129 1.0639 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 13.494 0.000 -0.003 -0.002 -0.002 0.009 0.005 13.494 17.942 0.001 -0.004 -0.002 -0.002 0.012 0.007 0.000 0.001 -4.291 -0.002 0.001 8.396 0.004 -0.003 -0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.387 0.004 -0.002 -0.002 0.001 -0.002 -4.284 -0.003 0.004 8.384 -0.002 -0.002 8.396 0.004 -0.003 -18.564 -0.008 0.005 0.009 0.012 0.004 8.387 0.004 -0.008 -18.547 -0.007 0.005 0.007 -0.003 0.004 8.384 0.005 -0.007 -18.541 total augmentation occupancy for first ion, spin component: 1 7.230 -3.058 0.051 -0.174 -0.113 0.007 -0.027 -0.018 -3.058 1.319 -0.037 0.140 0.086 -0.003 0.015 0.010 0.051 -0.037 1.593 -0.004 -0.002 0.139 0.005 -0.003 -0.174 0.140 -0.004 1.599 -0.010 0.004 0.129 0.003 -0.113 0.086 -0.002 -0.010 1.598 -0.003 0.003 0.125 0.007 -0.003 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000 -0.018 0.010 -0.003 0.003 0.125 -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 4468.57963 6097.58310 6138.73609 1438.15876 1000.26301 -2203.01191 Hartree 6201.98705 8160.51751 8689.19533 1190.29519 830.62934 -2023.13472 E(xc) -723.67678 -724.41575 -725.71038 0.75327 0.38581 -0.19904 Local -12603.81362-16236.11325-16862.94133 -2605.82807 -1803.87319 4231.21477 n-local -66.58001 -62.03209 -67.42741 -0.09303 0.46504 0.57779 augment 8.26761 9.68775 13.57442 -1.17449 -1.12302 -0.15232 Kinetic 2699.97344 2732.46752 2791.04179 -19.69217 -27.09452 -5.16744 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4999214 -9.5424770 -10.7687425 2.4194566 -0.3475244 0.1271344 in kB -0.4450353 -1.6987489 -1.9170483 0.4307110 -0.0618662 0.0226324 external PRESSURE = -1.3536108 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 ----------------------------------------------------------------------------------------------- 0.123E+03 -.372E+02 0.113E+03 -.121E+03 0.367E+02 -.110E+03 -.158E+01 0.482E+00 -.303E+01 -.131E-01 0.965E-02 -.265E-01 0.577E+01 0.154E+03 -.793E+02 -.691E+01 -.151E+03 0.783E+02 0.110E+01 -.308E+01 0.932E+00 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0.283E+02 -.289E+01 -.575E+01 -.327E+01 0.729E-02 0.132E-01 0.572E-02 -.477E+02 0.626E+01 0.875E+02 0.484E+02 -.589E+01 -.946E+02 -.685E+00 -.371E+00 0.717E+01 0.139E-02 0.136E-02 -.175E-01 0.606E+02 -.510E+01 0.608E+02 -.654E+02 0.840E+01 -.651E+02 0.479E+01 -.326E+01 0.429E+01 0.197E-01 -.200E-01 0.177E-01 -.307E+02 0.776E+02 0.505E+02 0.344E+02 -.827E+02 -.541E+02 -.365E+01 0.509E+01 0.355E+01 -.218E-01 0.205E-01 0.149E-01 ----------------------------------------------------------------------------------------------- -.103E+03 -.561E+02 0.640E+01 -.568E-13 -.995E-13 -.121E-12 0.103E+03 0.559E+02 -.636E+01 0.600E-01 0.129E+00 -.384E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.14292 11.61420 6.16922 0.027672 -0.057683 0.025052 11.01365 9.37483 8.35016 -0.036384 -0.021615 -0.017273 13.85160 10.14323 5.88808 -0.766403 0.400638 0.026896 18.59099 12.24315 5.27526 0.550868 0.185007 -0.090254 17.61808 10.35221 7.56155 0.190358 -0.050165 0.057051 18.95454 14.35321 7.58119 -0.022826 0.009446 0.011612 10.44768 11.07704 7.82868 0.146015 0.108446 0.020721 13.00166 11.78897 6.10342 -0.371774 0.402800 0.024083 7.28437 11.13223 8.34312 0.176880 0.143732 -0.072992 6.01983 9.40563 10.46757 0.049152 -0.035573 0.067466 6.71085 8.21830 7.72968 0.013212 -0.067032 -0.016587 17.35047 10.99520 5.83899 0.652029 -0.278056 0.008284 18.41419 14.01164 5.82379 0.062870 -0.099410 0.004423 17.11458 8.49404 3.73513 0.113095 0.080723 0.100120 16.18255 5.80664 4.73574 0.049960 0.012097 -0.053174 19.13010 6.42576 4.76110 -0.009244 0.035701 -0.037971 10.84001 12.21378 8.96918 0.007192 -0.032723 -0.039342 8.79807 11.04218 7.72480 -0.222634 -0.036194 0.041354 13.37565 12.53422 7.58629 0.148925 -0.192522 -0.244132 13.36606 12.87342 4.86123 0.157421 -0.349596 0.291612 15.95981 11.80716 5.75169 -1.206017 1.870027 -0.084418 17.30977 9.70749 4.82906 0.040031 -0.021591 -0.032890 16.76214 14.31223 5.65054 0.044614 0.107606 0.002645 19.24456 14.99900 4.77653 -0.074772 -0.032722 -0.034170 6.69347 9.57126 8.85628 -0.019414 -0.034110 0.004134 6.52836 8.64334 6.07393 -0.018887 0.001319 -0.006290 4.50658 10.18645 10.76982 0.014408 -0.009027 -0.000641 17.49355 6.93397 4.38149 -0.049505 -0.019021 0.017216 20.36224 7.34934 3.99331 0.009031 0.024494 -0.006266 15.46561 4.94373 3.42949 0.018269 0.028793 0.090041 10.84615 10.89676 5.38546 -0.005260 0.013683 0.011775 10.67422 12.57956 5.91401 0.033618 0.004344 0.005004 11.73603 12.58106 8.82474 -0.057539 -0.020139 -0.000647 10.75351 8.60281 7.61007 0.013629 0.003135 0.021487 10.54199 9.09801 9.30561 0.011851 -0.000011 -0.017369 12.10353 9.34955 8.49803 -0.025775 -0.004192 0.005677 14.88913 10.32606 5.84247 0.840303 0.036277 0.004578 13.61805 9.71521 4.92517 -0.550267 -0.569204 -0.406129 13.71134 9.47807 6.72005 -0.571872 -0.704619 0.405507 14.30351 12.81294 7.68521 -0.138002 -0.108952 0.038378 14.32189 12.90108 4.66057 -0.366828 -0.107221 -0.189362 7.23265 12.01777 9.54732 -0.009872 -0.014497 -0.007073 6.41804 11.69638 7.26868 -0.011481 -0.012344 0.006768 5.81885 7.94357 10.68206 0.001510 0.014608 -0.002279 6.96657 9.98956 11.45843 -0.002586 -0.001030 -0.015904 8.00936 7.48687 7.81737 -0.012100 0.011770 0.005214 5.58286 7.32393 8.12869 0.006714 0.023012 -0.006594 7.33828 8.93446 5.53255 0.008792 0.004132 -0.004958 5.68783 9.10947 5.74061 0.008521 0.004317 0.000605 4.48391 11.17841 10.99505 -0.000114 0.044044 0.008793 3.66600 9.91141 10.26645 -0.032880 -0.008004 -0.017873 19.58447 11.87744 5.55582 0.402954 0.073014 -0.050646 18.55760 12.25790 4.17105 0.030019 -0.018069 -0.008232 15.90730 12.80882 5.68233 0.846055 -0.834467 0.127685 18.58112 9.82245 7.60068 0.037951 -0.066148 0.116380 16.83448 9.64289 7.86491 -0.023093 0.010225 -0.056123 17.64574 11.16373 8.30455 0.003593 0.003904 -0.012046 18.79715 15.40857 7.85410 -0.001049 0.008670 0.005348 20.02212 14.12503 7.72180 0.005882 -0.004440 -0.005786 18.38588 13.74198 8.29814 -0.002505 -0.002494 -0.000884 16.45174 15.22878 5.60689 -0.026614 0.112084 -0.012811 19.78032 15.71297 5.15147 0.033107 0.057199 0.020702 15.68873 8.45671 3.30570 -0.050861 0.000560 -0.010193 17.99473 8.81670 2.57524 -0.013778 -0.000865 -0.002903 16.78369 4.79281 5.65166 -0.004630 -0.003638 0.011249 15.08115 6.56795 5.38327 -0.026325 0.016091 0.013572 19.40834 6.54778 6.22310 0.003335 0.003998 0.011705 19.24365 4.99778 4.33885 0.004534 0.000249 0.000915 20.75923 8.16652 4.44847 -0.008501 -0.026692 -0.020081 20.45080 7.40932 2.98209 -0.007450 0.002006 0.035927 14.80224 5.40983 2.81650 -0.047496 0.022664 -0.038260 15.98954 4.23600 2.92175 0.030369 -0.036747 -0.027421 ----------------------------------------------------------------------------------- total drift: 0.001173 -0.050868 0.005745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8181955507 eV energy without entropy= -382.8744521901 energy(sigma->0) = -382.83694776 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.673 1.508 0.017 2.198 3 0.680 1.554 0.019 2.253 4 0.674 1.508 0.014 2.195 5 0.672 1.509 0.017 2.198 6 0.671 1.505 0.017 2.193 7 0.666 0.957 0.333 1.956 8 0.674 0.942 0.297 1.913 9 0.673 0.965 0.275 1.913 10 0.679 0.982 0.235 1.897 11 0.680 0.981 0.236 1.897 12 0.668 0.992 0.369 2.029 13 0.672 0.957 0.314 1.944 14 0.672 0.964 0.276 1.911 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.239 1.896 17 1.244 2.955 0.011 4.210 18 1.233 2.981 0.004 4.218 19 1.245 2.938 0.010 4.193 20 1.250 2.926 0.011 4.186 21 1.241 2.987 0.009 4.237 22 1.230 2.989 0.004 4.222 23 1.240 2.957 0.010 4.207 24 1.245 2.944 0.011 4.200 25 0.976 2.183 0.006 3.165 26 0.962 2.240 0.014 3.215 27 0.964 2.226 0.014 3.204 28 0.974 2.196 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.962 2.235 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.171 0.003 0.000 0.175 38 0.165 0.002 0.000 0.168 39 0.167 0.002 0.000 0.169 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 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 0.151 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 0.161 0.002 0.000 0.164 53 0.158 0.002 0.000 0.160 54 0.139 0.006 0.000 0.145 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 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 33.12 55.89 3.05 92.06 total amount of memory used by VASP MPI-rank0 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 344.320 User time (sec): 337.227 System time (sec): 7.093 Elapsed time (sec): 344.425 Maximum memory used (kb): 3019476. Average memory used (kb): N/A Minor page faults: 301150 Major page faults: 0 Voluntary context switches: 4319