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 00:21:14 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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.358 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.597 0.542 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.87 3 1.87 9 0.233 0.532 0.558- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.214 0.387 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.436 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.99 12 1.67 22 0.587 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.74 10 1.75 11 1.76 26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72 27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.76 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.271 0.227- 72 1.02 71 1.02 15 1.72 31 0.352 0.521 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.463 0.331- 3 1.10 39 0.449 0.451 0.449- 3 1.10 40 0.467 0.617 0.514- 19 0.97 41 0.468 0.621 0.315- 20 0.98 42 0.231 0.577 0.638- 9 1.50 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.176 0.342 0.544- 11 1.49 48 0.235 0.422 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.686- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.10 54 0.538 0.659 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.506 0.522- 5 1.10 57 0.598 0.582 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.731 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.786 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.353 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 0.193- 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) 0.361927950 0.556258320 0.413218580 0.357542950 0.444394410 0.558663670 0.454774200 0.486649620 0.394205590 0.628934300 0.636404620 0.349697330 0.596858220 0.541963080 0.502014180 0.641431580 0.741936660 0.503410230 0.338561070 0.529629040 0.523907020 0.423671250 0.567029120 0.408792900 0.233140890 0.532273660 0.558287900 0.191051350 0.446001740 0.699789190 0.214078380 0.386634340 0.517297500 0.585985790 0.573873330 0.387188320 0.623297300 0.724941820 0.386239160 0.580181550 0.449065340 0.247084440 0.549104220 0.314640670 0.313645620 0.647297180 0.345575680 0.315391110 0.351748960 0.586373640 0.599967160 0.283681720 0.527894530 0.516943080 0.436440940 0.602100820 0.507840060 0.436439150 0.618691320 0.325664560 0.535677030 0.609861810 0.381688060 0.586593820 0.509381060 0.319962330 0.568415880 0.739705520 0.374685980 0.651126960 0.774197120 0.316393370 0.213529820 0.454292220 0.592421850 0.208013360 0.407902050 0.406956260 0.140624540 0.485044090 0.719974950 0.592699670 0.370909660 0.290084990 0.688345160 0.391746490 0.264229590 0.525121500 0.271465120 0.226654200 0.351884920 0.520509620 0.360964230 0.346278560 0.604587910 0.396258540 0.381602010 0.604760190 0.590345840 0.348814480 0.405814390 0.509314560 0.341807970 0.430591230 0.622358760 0.393859490 0.443176760 0.568620630 0.490730160 0.496452880 0.391077700 0.445156360 0.462504350 0.331205920 0.448578570 0.451205480 0.448753790 0.467230980 0.616510150 0.513904370 0.468459790 0.620770180 0.314520790 0.231484030 0.576596750 0.638499150 0.204328600 0.560526340 0.486574800 0.184355380 0.372881300 0.714131530 0.222612640 0.475181170 0.765894200 0.257374340 0.350043350 0.523148670 0.176490300 0.341905270 0.543922810 0.234996720 0.422429540 0.370843480 0.179985280 0.431171580 0.384709180 0.139855470 0.534638840 0.735012860 0.112589950 0.471264140 0.686439240 0.662308500 0.618075670 0.368490050 0.628180270 0.637203800 0.276081230 0.538056850 0.658910620 0.376894520 0.628980010 0.515408880 0.504727630 0.570763200 0.506422270 0.522358750 0.597789670 0.582485220 0.551630380 0.636178250 0.794723510 0.521605630 0.677024510 0.730546910 0.512802320 0.622454840 0.711393630 0.551190710 0.557990680 0.785579860 0.371821170 0.668965370 0.809959440 0.341473870 0.532571660 0.447105140 0.218383890 0.609420750 0.465100880 0.169632940 0.569054130 0.263924950 0.374766340 0.512333220 0.352614810 0.356848680 0.656550450 0.351686570 0.412872340 0.651059290 0.274177130 0.287257710 0.701563580 0.432599160 0.294555790 0.691290100 0.394757770 0.196844190 0.503021920 0.294801020 0.185740470 0.542592380 0.236100640 0.192772760 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) 0.36192795 0.55625832 0.41321858 0.35754295 0.44439441 0.55866367 0.45477420 0.48664962 0.39420559 0.62893430 0.63640462 0.34969733 0.59685822 0.54196308 0.50201418 0.64143158 0.74193666 0.50341023 0.33856107 0.52962904 0.52390702 0.42367125 0.56702912 0.40879290 0.23314089 0.53227366 0.55828790 0.19105135 0.44600174 0.69978919 0.21407838 0.38663434 0.51729750 0.58598579 0.57387333 0.38718832 0.62329730 0.72494182 0.38623916 0.58018155 0.44906534 0.24708444 0.54910422 0.31464067 0.31364562 0.64729718 0.34557568 0.31539111 0.35174896 0.58637364 0.59996716 0.28368172 0.52789453 0.51694308 0.43644094 0.60210082 0.50784006 0.43643915 0.61869132 0.32566456 0.53567703 0.60986181 0.38168806 0.58659382 0.50938106 0.31996233 0.56841588 0.73970552 0.37468598 0.65112696 0.77419712 0.31639337 0.21352982 0.45429222 0.59242185 0.20801336 0.40790205 0.40695626 0.14062454 0.48504409 0.71997495 0.59269967 0.37090966 0.29008499 0.68834516 0.39174649 0.26422959 0.52512150 0.27146512 0.22665420 0.35188492 0.52050962 0.36096423 0.34627856 0.60458791 0.39625854 0.38160201 0.60476019 0.59034584 0.34881448 0.40581439 0.50931456 0.34180797 0.43059123 0.62235876 0.39385949 0.44317676 0.56862063 0.49073016 0.49645288 0.39107770 0.44515636 0.46250435 0.33120592 0.44857857 0.45120548 0.44875379 0.46723098 0.61651015 0.51390437 0.46845979 0.62077018 0.31452079 0.23148403 0.57659675 0.63849915 0.20432860 0.56052634 0.48657480 0.18435538 0.37288130 0.71413153 0.22261264 0.47518117 0.76589420 0.25737434 0.35004335 0.52314867 0.17649030 0.34190527 0.54392281 0.23499672 0.42242954 0.37084348 0.17998528 0.43117158 0.38470918 0.13985547 0.53463884 0.73501286 0.11258995 0.47126414 0.68643924 0.66230850 0.61807567 0.36849005 0.62818027 0.63720380 0.27608123 0.53805685 0.65891062 0.37689452 0.62898001 0.51540888 0.50472763 0.57076320 0.50642227 0.52235875 0.59778967 0.58248522 0.55163038 0.63617825 0.79472351 0.52160563 0.67702451 0.73054691 0.51280232 0.62245484 0.71139363 0.55119071 0.55799068 0.78557986 0.37182117 0.66896537 0.80995944 0.34147387 0.53257166 0.44710514 0.21838389 0.60942075 0.46510088 0.16963294 0.56905413 0.26392495 0.37476634 0.51233322 0.35261481 0.35684868 0.65655045 0.35168657 0.41287234 0.65105929 0.27417713 0.28725771 0.70156358 0.43259916 0.29455579 0.69129010 0.39475777 0.19684419 0.50302192 0.29480102 0.18574047 0.54259238 0.23610064 0.19277276 position of ions in cartesian coordinates (Angst): 10.85783850 11.12516640 6.19827870 10.72628850 8.88788820 8.37995505 13.64322600 9.73299240 5.91308385 18.86802900 12.72809240 5.24545995 17.90574660 10.83926160 7.53021270 19.24294740 14.83873320 7.55115345 10.15683210 10.59258080 7.85860530 12.71013750 11.34058240 6.13189350 6.99422670 10.64547320 8.37431850 5.73154050 8.92003480 10.49683785 6.42235140 7.73268680 7.75946250 17.57957370 11.47746660 5.80782480 18.69891900 14.49883640 5.79358740 17.40544650 8.98130680 3.70626660 16.47312660 6.29281340 4.70468430 19.41891540 6.91151360 4.73086665 10.55246880 11.72747280 8.99950740 8.51045160 10.55789060 7.75414620 13.09322820 12.04201640 7.61760090 13.09317450 12.37382640 4.88496840 16.07031090 12.19723620 5.72532090 17.59781460 10.18762120 4.79943495 17.05247640 14.79411040 5.62028970 19.53380880 15.48394240 4.74590055 6.40589460 9.08584440 8.88632775 6.24040080 8.15804100 6.10434390 4.21873620 9.70088180 10.79962425 17.78099010 7.41819320 4.35127485 20.65035480 7.83492980 3.96344385 15.75364500 5.42930240 3.39981300 10.55654760 10.41019240 5.41446345 10.38835680 12.09175820 5.94387810 11.44806030 12.09520380 8.85518760 10.46443440 8.11628780 7.63971840 10.25423910 8.61182460 9.33538140 11.81578470 8.86353520 8.52930945 14.72190480 9.92905760 5.86616550 13.35469080 9.25008700 4.96808880 13.45735710 9.02410960 6.73130685 14.01692940 12.33020300 7.70856555 14.05379370 12.41540360 4.71781185 6.94452090 11.53193500 9.57748725 6.12985800 11.21052680 7.29862200 5.53066140 7.45762600 10.71197295 6.67837920 9.50362340 11.48841300 7.72123020 7.00086700 7.84723005 5.29470900 6.83810540 8.15884215 7.04990160 8.44859080 5.56265220 5.39955840 8.62343160 5.77063770 4.19566410 10.69277680 11.02519290 3.37769850 9.42528280 10.29658860 19.86925500 12.36151340 5.52735075 18.84540810 12.74407600 4.14121845 16.14170550 13.17821240 5.65341780 18.86940030 10.30817760 7.57091445 17.12289600 10.12844540 7.83538125 17.93369010 11.64970440 8.27445570 19.08534750 15.89447020 7.82408445 20.31073530 14.61093820 7.69203480 18.67364520 14.22787260 8.26786065 16.73972040 15.71159720 5.57731755 20.06896110 16.19918880 5.12210805 15.97714980 8.94210280 3.27575835 18.28262250 9.30201760 2.54449410 17.07162390 5.27849900 5.62149510 15.36999660 7.05229620 5.35273020 19.69651350 7.03373140 6.19308510 19.53177870 5.48354260 4.30886565 21.04690740 8.65198320 4.41833685 20.73870300 7.89515540 2.95266285 15.09065760 5.89602040 2.78610705 16.27777140 4.72201280 2.89159140 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2391 Maximum index for augmentation-charges 4250 (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 : 322 total energy-change (2. order) : 0.1510246E+04 (-0.4352690E+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 = 15767.58920606 -Hartree energ DENC = -21285.66315499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91599335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02260123 eigenvalues EBANDS = -1041.46845375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.24614408 eV energy without entropy = 1510.22354285 energy(sigma->0) = 1510.23861034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255923E+04 (-0.1178350E+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 = 15767.58920606 -Hartree energ DENC = -21285.66315499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91599335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02791665 eigenvalues EBANDS = -2297.39631046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.32360278 eV energy without entropy = 254.29568613 energy(sigma->0) = 254.31429723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6116852E+03 (-0.6075633E+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 = 15767.58920606 -Hartree energ DENC = -21285.66315499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91599335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02664318 eigenvalues EBANDS = -2909.08025847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.36161869 eV energy without entropy = -357.38826187 energy(sigma->0) = -357.37049975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7592134E+02 (-0.7559390E+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 = 15767.58920606 -Hartree energ DENC = -21285.66315499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91599335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03371973 eigenvalues EBANDS = -2985.00867043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28295410 eV energy without entropy = -433.31667383 energy(sigma->0) = -433.29419401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1750551E+01 (-0.1747752E+01) number of electron 183.9999947 magnetization augmentation part 8.2895418 magnetization Broyden mixing: rms(total) = 0.42608E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -21285.66315499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91599335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03394912 eigenvalues EBANDS = -2986.75945073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03350501 eV energy without entropy = -435.06745413 energy(sigma->0) = -435.04482138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4584876E+02 (-0.1494060E+02) number of electron 183.9999952 magnetization augmentation part 6.4028805 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -21711.36042099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21675945 PAW double counting = 10124.76960624 -9979.27466887 entropy T*S EENTRO = 0.04286347 eigenvalues EBANDS = -2535.40979868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18474773 eV energy without entropy = -389.22761120 energy(sigma->0) = -389.19903556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3443476E+01 (-0.1251222E+01) number of electron 183.9999952 magnetization augmentation part 6.1075841 magnetization Broyden mixing: rms(total) = 0.10375E+01 rms(broyden)= 0.10373E+01 rms(prec ) = 0.10623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 1.2908 1.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -21851.32083391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40951745 PAW double counting = 15036.42813614 -14891.66291445 entropy T*S EENTRO = 0.04704243 eigenvalues EBANDS = -2399.47313078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74127147 eV energy without entropy = -385.78831390 energy(sigma->0) = -385.75695228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1424050E+01 (-0.1977527E+00) number of electron 183.9999952 magnetization augmentation part 6.2053144 magnetization Broyden mixing: rms(total) = 0.42201E+00 rms(broyden)= 0.42195E+00 rms(prec ) = 0.44080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 2.2983 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -21922.48788521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36434656 PAW double counting = 17244.40201706 -17099.85454236 entropy T*S EENTRO = 0.04191836 eigenvalues EBANDS = -2330.61398757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31722151 eV energy without entropy = -384.35913987 energy(sigma->0) = -384.33119430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5377929E+00 (-0.1044998E+00) number of electron 183.9999952 magnetization augmentation part 6.1744699 magnetization Broyden mixing: rms(total) = 0.11705E+00 rms(broyden)= 0.11682E+00 rms(prec ) = 0.13610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.3236 1.0562 1.0562 0.8144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22006.58833650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64483539 PAW double counting = 18940.12664867 -18795.89175675 entropy T*S EENTRO = 0.03649917 eigenvalues EBANDS = -2249.93823024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77942860 eV energy without entropy = -383.81592777 energy(sigma->0) = -383.79159499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6891844E-01 (-0.1135456E-01) number of electron 183.9999951 magnetization augmentation part 6.1661954 magnetization Broyden mixing: rms(total) = 0.75414E-01 rms(broyden)= 0.75305E-01 rms(prec ) = 0.92325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.2427 1.4367 1.0468 1.0468 0.6884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22021.68051022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04826023 PAW double counting = 19000.53812390 -18856.27382851 entropy T*S EENTRO = 0.04599128 eigenvalues EBANDS = -2235.21945850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71051016 eV energy without entropy = -383.75650144 energy(sigma->0) = -383.72584058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2591292E-01 (-0.8165332E-02) number of electron 183.9999952 magnetization augmentation part 6.1617557 magnetization Broyden mixing: rms(total) = 0.63531E-01 rms(broyden)= 0.63420E-01 rms(prec ) = 0.78215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 2.1641 1.7264 1.0660 1.0660 0.6522 0.6522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22038.49129311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33487525 PAW double counting = 18983.16466865 -18838.82941476 entropy T*S EENTRO = 0.04775507 eigenvalues EBANDS = -2218.74209999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68459724 eV energy without entropy = -383.73235231 energy(sigma->0) = -383.70051560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1553959E-01 (-0.4851333E-02) number of electron 183.9999952 magnetization augmentation part 6.1624559 magnetization Broyden mixing: rms(total) = 0.44028E-01 rms(broyden)= 0.43854E-01 rms(prec ) = 0.58379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 2.2236 2.2236 1.1080 1.1080 0.7397 0.7397 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22048.22387059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49989322 PAW double counting = 18976.51910380 -18832.15480898 entropy T*S EENTRO = 0.04714918 eigenvalues EBANDS = -2209.18743593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66905765 eV energy without entropy = -383.71620683 energy(sigma->0) = -383.68477404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1172929E-01 (-0.3574051E-02) number of electron 183.9999952 magnetization augmentation part 6.1610760 magnetization Broyden mixing: rms(total) = 0.40254E-01 rms(broyden)= 0.40120E-01 rms(prec ) = 0.51692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 2.6127 2.6127 1.1526 1.1094 1.1094 0.6751 0.6751 0.3355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22063.71380768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76029575 PAW double counting = 18968.32116310 -18823.91804836 entropy T*S EENTRO = 0.05111122 eigenvalues EBANDS = -2193.98895405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65732836 eV energy without entropy = -383.70843958 energy(sigma->0) = -383.67436544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2516778E-02 (-0.2834141E-02) number of electron 183.9999951 magnetization augmentation part 6.1595985 magnetization Broyden mixing: rms(total) = 0.53029E-01 rms(broyden)= 0.52816E-01 rms(prec ) = 0.61019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 2.7832 2.6089 1.0957 1.0957 1.0369 1.0369 0.5263 0.5263 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22080.06334024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02292046 PAW double counting = 18957.63808006 -18813.20416567 entropy T*S EENTRO = 0.05599681 eigenvalues EBANDS = -2177.93521466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65481159 eV energy without entropy = -383.71080839 energy(sigma->0) = -383.67347719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.7480181E-03 (-0.2772911E-02) number of electron 183.9999952 magnetization augmentation part 6.1572206 magnetization Broyden mixing: rms(total) = 0.20657E-01 rms(broyden)= 0.20323E-01 rms(prec ) = 0.27026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 3.1162 2.5419 1.1453 1.1453 1.0216 0.8799 0.8799 0.5019 0.5019 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22085.42534317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08785433 PAW double counting = 18950.48375525 -18806.04733311 entropy T*S EENTRO = 0.05417217 eigenvalues EBANDS = -2172.63808070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65406357 eV energy without entropy = -383.70823574 energy(sigma->0) = -383.67212096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6969699E-02 (-0.8509381E-03) number of electron 183.9999952 magnetization augmentation part 6.1576743 magnetization Broyden mixing: rms(total) = 0.15183E-01 rms(broyden)= 0.15134E-01 rms(prec ) = 0.20657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 3.8250 2.4731 1.8029 0.9954 0.9954 1.1844 1.0578 0.7960 0.5278 0.4736 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22092.44118298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13812521 PAW double counting = 18933.97800373 -18789.52989648 entropy T*S EENTRO = 0.05682065 eigenvalues EBANDS = -2165.69381505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66103327 eV energy without entropy = -383.71785391 energy(sigma->0) = -383.67997348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1194947E-01 (-0.6049002E-03) number of electron 183.9999952 magnetization augmentation part 6.1573446 magnetization Broyden mixing: rms(total) = 0.15636E-01 rms(broyden)= 0.15582E-01 rms(prec ) = 0.18934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 4.0119 2.4555 2.0252 1.1184 1.1184 0.9788 0.9788 0.6878 0.6878 0.4925 0.4925 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22103.17719993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21812321 PAW double counting = 18921.10954142 -18776.65658990 entropy T*S EENTRO = 0.06020295 eigenvalues EBANDS = -2155.05797216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67298274 eV energy without entropy = -383.73318569 energy(sigma->0) = -383.69305039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3660822E-02 (-0.3368173E-03) number of electron 183.9999952 magnetization augmentation part 6.1573837 magnetization Broyden mixing: rms(total) = 0.10382E-01 rms(broyden)= 0.10339E-01 rms(prec ) = 0.13265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 4.0504 2.4535 2.0382 1.1104 1.1104 0.9603 0.9603 0.7121 0.7121 0.5231 0.4768 0.3152 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22105.24643194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23050381 PAW double counting = 18920.70392490 -18776.25254040 entropy T*S EENTRO = 0.06269109 eigenvalues EBANDS = -2153.00570267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67664356 eV energy without entropy = -383.73933465 energy(sigma->0) = -383.69754059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.2894162E-02 (-0.6603807E-04) number of electron 183.9999952 magnetization augmentation part 6.1573041 magnetization Broyden mixing: rms(total) = 0.92158E-02 rms(broyden)= 0.92072E-02 rms(prec ) = 0.12218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 4.0367 2.4473 2.0543 1.1135 1.1135 0.9888 0.9888 0.5384 0.5384 0.6459 0.6459 0.4981 0.4800 0.3141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22106.62036330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23438544 PAW double counting = 18921.72579815 -18777.27480510 entropy T*S EENTRO = 0.06409266 eigenvalues EBANDS = -2151.63955722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67953772 eV energy without entropy = -383.74363038 energy(sigma->0) = -383.70090194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1703177E-02 (-0.4117658E-04) number of electron 183.9999952 magnetization augmentation part 6.1571927 magnetization Broyden mixing: rms(total) = 0.87355E-02 rms(broyden)= 0.87325E-02 rms(prec ) = 0.11751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 4.0169 2.4442 1.8631 1.3352 1.3352 1.1513 1.1513 1.0201 1.0201 0.7391 0.7391 0.5688 0.3139 0.4519 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22107.26198491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23424732 PAW double counting = 18923.70803627 -18779.25703764 entropy T*S EENTRO = 0.06488636 eigenvalues EBANDS = -2151.00029995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68124090 eV energy without entropy = -383.74612726 energy(sigma->0) = -383.70286969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.3694067E-02 (-0.5517340E-04) number of electron 183.9999952 magnetization augmentation part 6.1568666 magnetization Broyden mixing: rms(total) = 0.62503E-02 rms(broyden)= 0.62431E-02 rms(prec ) = 0.84628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 4.8918 2.5017 2.0859 1.5927 1.5927 1.5172 1.0791 1.0791 0.8196 0.8196 0.8772 0.7099 0.5906 0.3140 0.4607 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22108.83607585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23430093 PAW double counting = 18927.28174043 -18782.82963191 entropy T*S EENTRO = 0.06546290 eigenvalues EBANDS = -2149.43164312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68493497 eV energy without entropy = -383.75039786 energy(sigma->0) = -383.70675593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8453519E-02 (-0.3232987E-03) number of electron 183.9999952 magnetization augmentation part 6.1557175 magnetization Broyden mixing: rms(total) = 0.25597E-01 rms(broyden)= 0.25529E-01 rms(prec ) = 0.28000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 4.9000 2.5067 2.0641 1.6594 1.6594 1.4935 1.0751 1.0751 0.8378 0.8378 0.8806 0.6876 0.5981 0.4596 0.4596 0.3140 0.0337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22112.62623132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24166281 PAW double counting = 18928.64939438 -18784.19549403 entropy T*S EENTRO = 0.06377433 eigenvalues EBANDS = -2145.65740631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69338849 eV energy without entropy = -383.75716282 energy(sigma->0) = -383.71464660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3547516E-03 (-0.1360827E-03) number of electron 183.9999952 magnetization augmentation part 6.1554251 magnetization Broyden mixing: rms(total) = 0.27086E-01 rms(broyden)= 0.27083E-01 rms(prec ) = 0.29531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 4.9399 2.5012 2.0810 1.6186 1.6186 1.4557 1.0817 1.0817 0.8611 0.8611 0.8725 0.6719 0.5997 0.4578 0.4578 0.3140 0.0603 0.0530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22112.60711179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24177023 PAW double counting = 18928.64998950 -18784.19611056 entropy T*S EENTRO = 0.06379771 eigenvalues EBANDS = -2145.67628049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69303373 eV energy without entropy = -383.75683145 energy(sigma->0) = -383.71429964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1377326E-03 (-0.4134495E-05) number of electron 183.9999952 magnetization augmentation part 6.1553393 magnetization Broyden mixing: rms(total) = 0.26935E-01 rms(broyden)= 0.26935E-01 rms(prec ) = 0.29315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 5.0098 2.5760 2.1694 1.5670 1.5670 1.3671 1.0848 1.0848 0.8892 0.8892 0.7975 0.7045 0.5532 0.3140 0.4559 0.4263 0.4263 0.1845 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22112.64365081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24278297 PAW double counting = 18928.88794321 -18784.43458575 entropy T*S EENTRO = 0.06379825 eigenvalues EBANDS = -2145.64009553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69289600 eV energy without entropy = -383.75669425 energy(sigma->0) = -383.71416208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.7847328E-04 (-0.2339881E-05) number of electron 183.9999952 magnetization augmentation part 6.1553199 magnetization Broyden mixing: rms(total) = 0.27668E-01 rms(broyden)= 0.27668E-01 rms(prec ) = 0.30188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 5.2808 2.5940 2.2124 1.6574 1.6574 0.8566 0.8566 1.3581 1.0577 1.0577 0.8313 0.8313 0.8414 0.8414 0.7909 0.5995 0.4619 0.4619 0.3140 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22112.69421789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24238759 PAW double counting = 18927.99688184 -18783.54319181 entropy T*S EENTRO = 0.06376228 eigenvalues EBANDS = -2145.58950814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69297447 eV energy without entropy = -383.75673676 energy(sigma->0) = -383.71422857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5379700E-02 (-0.5624366E-03) number of electron 183.9999952 magnetization augmentation part 6.1532902 magnetization Broyden mixing: rms(total) = 0.47865E-01 rms(broyden)= 0.47862E-01 rms(prec ) = 0.49754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 5.2548 2.6390 2.1609 1.7452 1.7452 0.9293 0.9293 1.2693 1.0404 1.0404 0.8960 0.8960 0.8669 0.7088 0.7088 0.5892 0.4647 0.4647 0.3140 0.3467 0.1402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.56709401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25231035 PAW double counting = 18948.03367946 -18803.59287914 entropy T*S EENTRO = 0.06357133 eigenvalues EBANDS = -2144.71885383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69835418 eV energy without entropy = -383.76192551 energy(sigma->0) = -383.71954462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2423873E-03 (-0.6858588E-04) number of electron 183.9999952 magnetization augmentation part 6.1535425 magnetization Broyden mixing: rms(total) = 0.49925E-01 rms(broyden)= 0.49925E-01 rms(prec ) = 0.51920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 5.2534 2.6380 2.1631 1.7403 1.7403 0.9316 0.9316 1.2726 1.0401 1.0401 0.8990 0.8990 0.8626 0.7062 0.7062 0.5894 0.4651 0.4651 0.3140 0.3677 0.1402 0.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.57110844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25238662 PAW double counting = 18948.00466257 -18803.56423184 entropy T*S EENTRO = 0.06355432 eigenvalues EBANDS = -2144.71477144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69859656 eV energy without entropy = -383.76215088 energy(sigma->0) = -383.71978134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) : 0.5113379E-04 (-0.1622820E-05) number of electron 183.9999952 magnetization augmentation part 6.1535621 magnetization Broyden mixing: rms(total) = 0.49883E-01 rms(broyden)= 0.49883E-01 rms(prec ) = 0.51841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 5.2689 2.6384 2.1705 1.8124 1.8124 0.9360 0.9360 1.2793 1.0102 1.0102 0.9223 0.9223 0.8679 0.7008 0.7008 0.5882 0.5043 0.4567 0.4567 0.3140 0.3081 0.3081 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.55874354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25233384 PAW double counting = 18948.04710329 -18803.60667216 entropy T*S EENTRO = 0.06356189 eigenvalues EBANDS = -2144.72704040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69854543 eV energy without entropy = -383.76210732 energy(sigma->0) = -383.71973273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8703142E-03 (-0.1873018E-04) number of electron 183.9999952 magnetization augmentation part 6.1531841 magnetization Broyden mixing: rms(total) = 0.55391E-01 rms(broyden)= 0.55391E-01 rms(prec ) = 0.57555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 6.1260 2.6888 1.2011 2.1752 2.0355 1.1968 1.1968 0.7646 0.7646 1.1826 1.1826 1.0194 1.0194 0.6760 0.6760 0.8460 0.8460 0.8122 0.6169 0.6169 0.3140 0.4615 0.4615 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.62586123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25393706 PAW double counting = 18949.94643912 -18805.50810816 entropy T*S EENTRO = 0.06342831 eigenvalues EBANDS = -2144.66016249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69941574 eV energy without entropy = -383.76284406 energy(sigma->0) = -383.72055851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2315104E-02 (-0.1097379E-02) number of electron 183.9999952 magnetization augmentation part 6.1553634 magnetization Broyden mixing: rms(total) = 0.27767E-01 rms(broyden)= 0.27719E-01 rms(prec ) = 0.28298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2117 6.3585 2.8960 2.4084 1.5114 1.7640 1.1562 1.1562 1.2062 1.2062 0.7421 0.7421 0.9870 0.9870 0.8783 0.8783 0.7290 0.7290 0.7089 0.6341 0.6341 0.6019 0.3140 0.4616 0.4616 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.58395102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24455713 PAW double counting = 18943.15602025 -18798.70799113 entropy T*S EENTRO = 0.06480340 eigenvalues EBANDS = -2144.70145093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69710064 eV energy without entropy = -383.76190404 energy(sigma->0) = -383.71870177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3406516E-03 (-0.2142527E-03) number of electron 183.9999952 magnetization augmentation part 6.1557631 magnetization Broyden mixing: rms(total) = 0.14342E-01 rms(broyden)= 0.14333E-01 rms(prec ) = 0.14734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 6.3927 2.9133 2.4120 1.5639 1.6567 1.1357 1.1357 1.2200 1.2200 0.7297 0.7297 0.9993 0.9993 0.9001 0.9001 0.7355 0.7355 0.7153 0.5979 0.5979 0.6032 0.4616 0.4616 0.3140 0.1404 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.68865230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23894243 PAW double counting = 18937.29287700 -18792.84118564 entropy T*S EENTRO = 0.06494200 eigenvalues EBANDS = -2144.59527644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69744129 eV energy without entropy = -383.76238329 energy(sigma->0) = -383.71908863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1426375E-03 (-0.9173132E-05) number of electron 183.9999952 magnetization augmentation part 6.1557907 magnetization Broyden mixing: rms(total) = 0.12701E-01 rms(broyden)= 0.12701E-01 rms(prec ) = 0.13063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 6.5177 2.9462 1.7137 2.4500 1.1192 1.1192 1.5745 0.7810 0.7810 1.0225 1.0225 1.2317 1.2317 0.9006 0.9006 0.9305 0.9305 0.6488 0.6488 0.6368 0.6368 0.6171 0.6171 0.3140 0.4615 0.4615 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.71077879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23780062 PAW double counting = 18936.16892098 -18791.71642916 entropy T*S EENTRO = 0.06491970 eigenvalues EBANDS = -2144.57292894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69758393 eV energy without entropy = -383.76250363 energy(sigma->0) = -383.71922383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9723003E-03 (-0.1272775E-04) number of electron 183.9999952 magnetization augmentation part 6.1559626 magnetization Broyden mixing: rms(total) = 0.90476E-02 rms(broyden)= 0.90471E-02 rms(prec ) = 0.93573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 6.9652 3.1851 1.9695 2.2931 1.8458 1.8458 1.0918 1.0918 1.3768 1.3768 0.8320 0.8320 1.1287 0.9505 0.9505 0.9044 0.9044 0.6768 0.6768 0.8090 0.6067 0.6067 0.6022 0.6022 0.3140 0.4615 0.4615 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.83676198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23384429 PAW double counting = 18932.80472750 -18788.35064446 entropy T*S EENTRO = 0.06490153 eigenvalues EBANDS = -2144.44553476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69855623 eV energy without entropy = -383.76345776 energy(sigma->0) = -383.72019007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2791394E-02 (-0.5967562E-03) number of electron 183.9999952 magnetization augmentation part 6.1577682 magnetization Broyden mixing: rms(total) = 0.23126E-01 rms(broyden)= 0.23115E-01 rms(prec ) = 0.23853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 6.9971 3.2758 1.9776 2.3595 1.7846 1.7846 1.0950 1.0950 1.3901 1.3901 0.8344 0.8344 1.0820 0.9459 0.9459 0.9146 0.9146 0.6756 0.6756 0.6926 0.6926 0.6013 0.5463 0.5463 0.3140 0.4614 0.4614 0.1404 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.76470774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21297148 PAW double counting = 18916.11873663 -18771.65367057 entropy T*S EENTRO = 0.06569004 eigenvalues EBANDS = -2144.51127913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70134762 eV energy without entropy = -383.76703766 energy(sigma->0) = -383.72324430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1643770E-03 (-0.4568528E-04) number of electron 183.9999952 magnetization augmentation part 6.1574738 magnetization Broyden mixing: rms(total) = 0.24272E-01 rms(broyden)= 0.24272E-01 rms(prec ) = 0.24972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 7.3069 3.2952 1.9931 2.3032 1.7881 1.7881 1.1072 1.1072 0.8309 0.8309 1.2485 1.2485 1.2173 1.0928 1.0928 1.0058 0.6607 0.6607 0.6259 0.6259 0.7024 0.7024 0.6562 0.6562 0.3140 0.4614 0.4614 0.5551 0.5551 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.83984615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21332018 PAW double counting = 18916.83617943 -18772.37149814 entropy T*S EENTRO = 0.06561689 eigenvalues EBANDS = -2144.43619588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70151200 eV energy without entropy = -383.76712889 energy(sigma->0) = -383.72338430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5575296E-03 (-0.1401641E-04) number of electron 183.9999952 magnetization augmentation part 6.1576195 magnetization Broyden mixing: rms(total) = 0.27461E-01 rms(broyden)= 0.27460E-01 rms(prec ) = 0.28226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 7.4053 3.4024 2.0039 2.3172 1.9740 1.9740 1.1063 1.1063 1.5131 1.5131 0.8231 0.8231 1.1679 1.1679 1.2207 0.9503 0.9503 0.8179 0.8179 0.6770 0.6770 0.6127 0.6127 0.7259 0.6966 0.6031 0.3140 0.4615 0.4615 0.4739 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22113.91787469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21096279 PAW double counting = 18914.68326982 -18770.21744039 entropy T*S EENTRO = 0.06570333 eigenvalues EBANDS = -2144.35760205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70206953 eV energy without entropy = -383.76777286 energy(sigma->0) = -383.72397064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1161680E-02 (-0.2121463E-04) number of electron 183.9999952 magnetization augmentation part 6.1574042 magnetization Broyden mixing: rms(total) = 0.29258E-01 rms(broyden)= 0.29258E-01 rms(prec ) = 0.30067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 7.4127 3.5098 2.0022 2.1185 2.1185 2.2048 1.6003 1.6003 1.1100 1.1100 0.8235 0.8235 1.1729 1.1729 1.1528 1.1528 0.8317 0.8317 0.6771 0.6771 0.7899 0.7899 0.6121 0.6121 0.3140 0.5835 0.5835 0.4615 0.4615 0.5189 0.5189 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.00407773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20972127 PAW double counting = 18913.11344209 -18768.64891737 entropy T*S EENTRO = 0.06567753 eigenvalues EBANDS = -2144.26998865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70323121 eV energy without entropy = -383.76890874 energy(sigma->0) = -383.72512372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2173558E-03 (-0.3323229E-05) number of electron 183.9999952 magnetization augmentation part 6.1572724 magnetization Broyden mixing: rms(total) = 0.28599E-01 rms(broyden)= 0.28599E-01 rms(prec ) = 0.29433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 7.3647 3.4833 1.9971 2.6146 2.6146 2.2773 1.9832 1.1131 1.1131 0.8246 0.8246 1.1767 1.1767 1.1983 1.1983 1.0198 0.8452 0.8452 0.7304 0.7304 0.6705 0.6705 0.7738 0.7738 0.5829 0.5829 0.3140 0.6455 0.5956 0.4615 0.4615 0.4957 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.00398094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20964634 PAW double counting = 18913.13497531 -18768.67156854 entropy T*S EENTRO = 0.06572798 eigenvalues EBANDS = -2144.26916037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70344856 eV energy without entropy = -383.76917655 energy(sigma->0) = -383.72535789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1623499E-03 (-0.1504976E-04) number of electron 183.9999952 magnetization augmentation part 6.1569006 magnetization Broyden mixing: rms(total) = 0.23658E-01 rms(broyden)= 0.23658E-01 rms(prec ) = 0.24423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 7.3463 3.4376 2.9825 2.9825 1.9924 2.3349 1.9478 1.1076 1.1076 1.3049 1.3049 0.8246 0.8246 1.1847 1.1847 0.8544 0.8544 0.8930 0.8930 0.1404 0.8930 0.8930 0.6697 0.6697 0.5969 0.5969 0.7157 0.3140 0.5899 0.5899 0.5980 0.4615 0.4615 0.5081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.06226432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21327701 PAW double counting = 18915.47688263 -18771.01691264 entropy T*S EENTRO = 0.06565831 eigenvalues EBANDS = -2144.21083886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70328621 eV energy without entropy = -383.76894453 energy(sigma->0) = -383.72517232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2168047E-03 (-0.2445088E-04) number of electron 183.9999952 magnetization augmentation part 6.1565443 magnetization Broyden mixing: rms(total) = 0.18061E-01 rms(broyden)= 0.18061E-01 rms(prec ) = 0.18724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 7.5496 3.3040 3.3040 3.4640 1.9883 2.2496 2.2496 1.4024 1.4024 1.1060 1.1060 0.8241 0.8241 1.2098 1.2098 0.9515 0.9515 0.1404 0.9145 0.9145 0.9197 0.9197 0.6787 0.6787 0.6621 0.6621 0.7495 0.3140 0.5813 0.5813 0.6380 0.5915 0.4615 0.4615 0.5050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.11778168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21727441 PAW double counting = 18917.93859498 -18773.48180133 entropy T*S EENTRO = 0.06558102 eigenvalues EBANDS = -2144.15584846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70306941 eV energy without entropy = -383.76865043 energy(sigma->0) = -383.72492975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1845983E-03 (-0.4696650E-04) number of electron 183.9999952 magnetization augmentation part 6.1560883 magnetization Broyden mixing: rms(total) = 0.10613E-01 rms(broyden)= 0.10611E-01 rms(prec ) = 0.11026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 7.6935 3.4653 3.4653 3.5960 1.9859 2.2471 2.2471 1.1095 1.1095 1.3622 1.3622 0.8240 0.8240 1.3466 1.3466 1.1301 1.1301 0.1404 0.9521 0.8323 0.8323 0.6766 0.6766 0.8507 0.7936 0.7936 0.7397 0.7397 0.3140 0.5870 0.5870 0.6481 0.6001 0.4615 0.4615 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.25686812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22205807 PAW double counting = 18921.55403933 -18777.10044351 entropy T*S EENTRO = 0.06540055 eigenvalues EBANDS = -2144.01798278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70288481 eV energy without entropy = -383.76828536 energy(sigma->0) = -383.72468499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.7545495E-05 (-0.4466975E-04) number of electron 183.9999952 magnetization augmentation part 6.1558778 magnetization Broyden mixing: rms(total) = 0.50479E-02 rms(broyden)= 0.50413E-02 rms(prec ) = 0.51894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 7.9336 3.6721 3.6721 3.9286 1.9850 2.3839 2.3839 1.4142 1.4142 1.5698 1.1099 1.1099 0.8241 0.8241 1.1646 1.1646 1.1280 1.1280 0.1404 0.8418 0.8418 0.8992 0.6755 0.6755 0.7815 0.7815 0.6500 0.6500 0.3140 0.5946 0.5946 0.6709 0.6709 0.5916 0.4615 0.4615 0.5019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.36611725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22496465 PAW double counting = 18925.04945690 -18780.59761968 entropy T*S EENTRO = 0.06514128 eigenvalues EBANDS = -2143.90961482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70287727 eV energy without entropy = -383.76801854 energy(sigma->0) = -383.72459103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1050829E-03 (-0.1356316E-04) number of electron 183.9999952 magnetization augmentation part 6.1558341 magnetization Broyden mixing: rms(total) = 0.33791E-02 rms(broyden)= 0.33733E-02 rms(prec ) = 0.34607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 7.9736 3.9485 3.9485 3.9895 1.9845 2.4307 2.4307 1.6264 1.4215 1.4215 1.1098 1.1098 0.8241 0.8241 1.1681 1.1681 1.1224 1.1224 0.1404 0.8580 0.8580 0.9126 0.6782 0.6782 0.7435 0.7435 0.6737 0.6737 0.3140 0.6758 0.6758 0.5914 0.5914 0.5839 0.5839 0.4615 0.4615 0.5007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.45457507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22538069 PAW double counting = 18926.77296412 -18782.32067498 entropy T*S EENTRO = 0.06496333 eigenvalues EBANDS = -2143.82195209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70298235 eV energy without entropy = -383.76794568 energy(sigma->0) = -383.72463679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8967427E-04 (-0.2400358E-04) number of electron 183.9999952 magnetization augmentation part 6.1556007 magnetization Broyden mixing: rms(total) = 0.67706E-02 rms(broyden)= 0.67676E-02 rms(prec ) = 0.70190E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 7.9966 4.1772 4.1772 4.1720 1.9843 2.4794 2.4794 1.1099 1.1099 1.3943 1.3943 0.8241 0.8241 1.3775 1.3224 1.3224 1.0925 1.0925 1.0047 1.0047 0.1404 0.9089 0.6775 0.6775 0.7728 0.7728 0.7068 0.7068 0.3140 0.6863 0.6863 0.5786 0.5786 0.6081 0.6081 0.5889 0.4615 0.4615 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.50244852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22691238 PAW double counting = 18928.99827432 -18784.54669532 entropy T*S EENTRO = 0.06481005 eigenvalues EBANDS = -2143.77483659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70307202 eV energy without entropy = -383.76788208 energy(sigma->0) = -383.72467537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.9435863E-04 (-0.2334812E-05) number of electron 183.9999952 magnetization augmentation part 6.1557058 magnetization Broyden mixing: rms(total) = 0.60948E-02 rms(broyden)= 0.60947E-02 rms(prec ) = 0.63205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 8.1094 4.1414 4.1414 4.2817 1.9843 2.5688 2.5688 1.8136 1.8136 1.1101 1.1101 1.3703 1.3703 0.8241 0.8241 1.1963 1.0467 1.0467 0.1404 1.0276 1.0276 0.8739 0.8739 0.7935 0.7935 0.6762 0.6762 0.7533 0.7533 0.6565 0.6565 0.3140 0.5898 0.5898 0.6254 0.6062 0.4615 0.4615 0.5365 0.5071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.49645695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22638566 PAW double counting = 18929.29404311 -18784.84151561 entropy T*S EENTRO = 0.06483228 eigenvalues EBANDS = -2143.78136652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70316638 eV energy without entropy = -383.76799866 energy(sigma->0) = -383.72477714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1197134E-03 (-0.1637032E-05) number of electron 183.9999952 magnetization augmentation part 6.1557585 magnetization Broyden mixing: rms(total) = 0.53066E-02 rms(broyden)= 0.53063E-02 rms(prec ) = 0.54695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 8.3943 4.9068 4.2179 4.2179 1.9844 2.8433 2.5600 2.0012 2.0012 1.1101 1.1101 1.3619 1.3619 0.8241 0.8241 1.2112 1.2112 1.0645 1.0645 0.1404 0.9881 0.9881 0.8243 0.8243 0.6770 0.6770 0.8491 0.7988 0.7988 0.6693 0.6693 0.3140 0.5881 0.5881 0.6276 0.6114 0.6114 0.5847 0.4615 0.4615 0.5059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.48899445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22575890 PAW double counting = 18928.96011093 -18784.50700398 entropy T*S EENTRO = 0.06489898 eigenvalues EBANDS = -2143.78896813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70328610 eV energy without entropy = -383.76818507 energy(sigma->0) = -383.72491909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6408685E-04 (-0.2230245E-04) number of electron 183.9999952 magnetization augmentation part 6.1562113 magnetization Broyden mixing: rms(total) = 0.78255E-03 rms(broyden)= 0.76405E-03 rms(prec ) = 0.79459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 8.4819 5.1092 4.2576 4.2576 1.9844 2.7315 2.4945 2.1157 2.1157 1.1101 1.1101 1.3500 1.3500 0.8241 0.8241 1.1558 1.1558 1.0350 1.0350 1.0880 1.0880 0.1404 0.8004 0.8004 0.6768 0.6768 0.8049 0.8049 0.8552 0.6635 0.6635 0.7055 0.7055 0.3140 0.5909 0.5909 0.5934 0.4615 0.4615 0.5055 0.4895 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.42660886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22240200 PAW double counting = 18926.65625222 -18782.20090369 entropy T*S EENTRO = 0.06505093 eigenvalues EBANDS = -2143.85045444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70335018 eV energy without entropy = -383.76840111 energy(sigma->0) = -383.72503382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.1765194E-04 (-0.1375806E-05) number of electron 183.9999952 magnetization augmentation part 6.1561454 magnetization Broyden mixing: rms(total) = 0.74915E-03 rms(broyden)= 0.74841E-03 rms(prec ) = 0.77531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 8.5148 5.1393 4.2750 4.2750 1.9844 2.5684 2.5684 2.1514 2.1514 1.1101 1.1101 1.3522 1.3522 0.8241 0.8241 1.1593 1.1593 1.0196 1.0196 1.0660 1.0660 0.1404 0.8179 0.8179 0.6748 0.6748 0.7315 0.7315 0.6939 0.6939 0.7460 0.7460 0.3140 0.5935 0.5935 0.6023 0.6023 0.6180 0.6180 0.5862 0.4615 0.4615 0.5063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.42992136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22217696 PAW double counting = 18926.38028690 -18781.92490110 entropy T*S EENTRO = 0.06504144 eigenvalues EBANDS = -2143.84696232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70336783 eV energy without entropy = -383.76840928 energy(sigma->0) = -383.72504831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1131668E-04 (-0.1195303E-06) number of electron 183.9999952 magnetization augmentation part 6.1561285 magnetization Broyden mixing: rms(total) = 0.62566E-03 rms(broyden)= 0.62562E-03 rms(prec ) = 0.64608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 8.6164 5.5439 4.1702 4.1702 1.9844 2.8732 2.5156 1.7110 1.7110 1.7081 1.1101 1.1101 1.3097 1.3097 0.8241 0.8241 1.3784 1.3784 1.0483 1.0483 1.1012 1.1012 0.1404 0.8609 0.8609 0.8541 0.8541 0.6773 0.6773 0.7876 0.7876 0.6762 0.6762 0.3140 0.5908 0.5908 0.6769 0.6769 0.5902 0.4615 0.4615 0.5067 0.5371 0.5371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.43119817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22221749 PAW double counting = 18926.57028435 -18782.11492410 entropy T*S EENTRO = 0.06503659 eigenvalues EBANDS = -2143.84570696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70337915 eV energy without entropy = -383.76841574 energy(sigma->0) = -383.72505801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3015928E-04 (-0.1090827E-05) number of electron 183.9999952 magnetization augmentation part 6.1560173 magnetization Broyden mixing: rms(total) = 0.77949E-03 rms(broyden)= 0.77899E-03 rms(prec ) = 0.79612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 8.6157 5.5770 4.4374 4.4374 2.8470 0.8962 1.8803 1.8803 1.7270 1.2066 1.2066 0.9652 0.9652 1.5238 1.3159 1.3159 0.1806 1.1421 1.1421 0.9492 0.9492 0.8019 0.8019 0.6936 0.6936 0.8728 0.2575 0.8070 0.6696 0.6696 0.7252 0.7252 0.6040 0.6040 0.3426 0.5937 0.5937 0.4185 0.5016 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.44051365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22305226 PAW double counting = 18927.13506615 -18782.68032123 entropy T*S EENTRO = 0.06501440 eigenvalues EBANDS = -2143.83661890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70340931 eV energy without entropy = -383.76842371 energy(sigma->0) = -383.72508078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3415877E-05 (-0.1805740E-06) number of electron 183.9999952 magnetization augmentation part 6.1560173 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.58920606 -Hartree energ DENC = -22114.43593763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22285386 PAW double counting = 18926.73255059 -18782.27787223 entropy T*S EENTRO = 0.06502495 eigenvalues EBANDS = -2143.84094392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70341273 eV energy without entropy = -383.76843768 energy(sigma->0) = -383.72508771 -------------------------------------------------------------------------------------------------------- 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 -57.1459 2 -57.1762 3 -57.3039 4 -57.9503 5 -57.8565 6 -58.2782 7 -92.8044 8 -92.8880 9 -93.1921 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E(xc) -723.02860 -723.79693 -724.97892 0.69057 0.40882 -0.18618 Local -13284.56173-14698.61037-15846.35303 -3533.56638 -1687.78973 4158.94648 n-local -65.16204 -62.96148 -66.54041 0.90450 0.51163 0.50137 augment 8.17009 9.78590 13.55490 -1.46593 -1.09197 -0.15907 Kinetic 2690.05738 2730.11388 2789.68519 -27.00550 -26.82462 -4.77137 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4199698 -11.3307452 -11.5637501 0.2967170 0.2355104 0.1983347 in kB -2.0329796 -2.0170959 -2.0585754 0.0528215 0.0419255 0.0353075 external PRESSURE = -2.0362170 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 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0.355E+01 -.208E-03 0.330E-03 0.183E-03 ----------------------------------------------------------------------------------------------- -.102E+03 -.612E+02 0.602E+01 0.156E-12 0.142E-12 0.711E-14 0.102E+03 0.612E+02 -.603E+01 -.542E-02 -.979E-02 -.402E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85784 11.12517 6.19828 -0.000421 -0.025127 0.031344 10.72629 8.88789 8.37996 -0.068575 0.021859 -0.038347 13.64323 9.73299 5.91308 -0.057007 0.031891 0.005826 18.86803 12.72809 5.24546 0.004023 0.033948 0.017164 17.90575 10.83926 7.53021 0.004494 0.001522 0.024057 19.24295 14.83873 7.55115 -0.000370 0.010239 0.014111 10.15683 10.59258 7.85861 0.260256 0.057206 0.054807 12.71014 11.34058 6.13189 -0.098764 0.013088 0.022802 6.99423 10.64547 8.37432 0.217773 0.173971 -0.097878 5.73154 8.92003 10.49684 0.039912 -0.038629 0.087269 6.42235 7.73269 7.75946 0.031401 -0.074258 0.010279 17.57957 11.47747 5.80782 -0.072215 -0.012036 -0.059283 18.69892 14.49884 5.79359 -0.016403 -0.040269 -0.011119 17.40545 8.98131 3.70627 0.046798 -0.096972 0.008103 16.47313 6.29281 4.70468 0.087675 0.111671 0.076665 19.41892 6.91151 4.73087 0.080372 0.040242 -0.092492 10.55247 11.72747 8.99951 -0.050739 -0.036425 -0.023670 8.51045 10.55789 7.75415 -0.328033 -0.015677 0.042527 13.09323 12.04202 7.61760 0.016479 -0.022846 -0.038767 13.09317 12.37383 4.88497 0.005179 -0.022973 0.029931 16.07031 12.19724 5.72532 0.063712 0.030985 0.003417 17.59781 10.18762 4.79943 -0.006736 0.088264 0.065260 17.05248 14.79411 5.62029 0.007663 0.017964 0.004812 19.53381 15.48394 4.74590 -0.000654 0.009723 -0.005055 6.40589 9.08584 8.88633 -0.026810 -0.062918 -0.006562 6.24040 8.15804 6.10434 -0.036160 0.017757 -0.010900 4.21874 9.70088 10.79962 -0.011697 0.004004 -0.028011 17.78099 7.41819 4.35127 -0.088591 -0.012110 -0.030683 20.65035 7.83493 3.96344 -0.020920 -0.003845 0.039038 15.75364 5.42930 3.39981 0.005075 0.012782 -0.012630 10.55655 10.41019 5.41446 0.010330 -0.005231 -0.020176 10.38836 12.09176 5.94388 0.015218 0.003461 -0.008722 11.44806 12.09520 8.85519 0.004063 -0.002623 -0.004307 10.46443 8.11629 7.63972 0.011979 -0.015489 0.011212 10.25424 8.61182 9.33538 0.002279 -0.011225 0.003767 11.81578 8.86354 8.52931 0.011119 -0.003419 0.003509 14.72190 9.92906 5.86617 0.052906 -0.017667 0.003618 13.35469 9.25009 4.96809 -0.010904 -0.033684 -0.017305 13.45736 9.02411 6.73131 -0.018182 -0.024520 0.019239 14.01693 12.33020 7.70857 0.014078 -0.021458 0.007323 14.05379 12.41540 4.71781 0.003468 -0.051201 -0.010760 6.94452 11.53194 9.57749 -0.010601 -0.016254 -0.004016 6.12986 11.21053 7.29862 -0.011179 -0.016838 0.009568 5.53066 7.45763 10.71197 0.000731 0.021822 -0.008322 6.67838 9.50362 11.48841 -0.006216 -0.003410 -0.023457 7.72123 7.00087 7.84723 -0.019254 0.017234 0.004797 5.29471 6.83811 8.15884 0.006062 0.026517 -0.007685 7.04990 8.44859 5.56265 0.020399 0.005181 -0.013538 5.39956 8.62343 5.77064 0.006540 0.001078 -0.001539 4.19566 10.69278 11.02519 -0.000125 0.010563 0.002306 3.37770 9.42528 10.29659 0.003117 0.003638 0.007735 19.86926 12.36151 5.52735 0.023585 -0.005122 -0.000776 18.84541 12.74408 4.14122 -0.005411 -0.002750 -0.014402 16.14171 13.17821 5.65342 0.055391 0.025191 0.012977 18.86940 10.30818 7.57091 -0.005947 -0.000885 0.008094 17.12290 10.12845 7.83538 -0.010037 0.006866 -0.003675 17.93369 11.64970 8.27446 -0.009569 0.002461 -0.004280 19.08535 15.89447 7.82408 0.000125 -0.006305 0.000026 20.31074 14.61094 7.69203 -0.001856 -0.002874 -0.001149 18.67365 14.22787 8.26786 -0.002002 -0.000737 -0.003231 16.73972 15.71160 5.57732 -0.006490 -0.009471 0.000883 20.06896 16.19919 5.12211 -0.000640 0.001534 -0.003509 15.97715 8.94210 3.27576 -0.024567 -0.001308 -0.009426 18.28262 9.30202 2.54449 -0.003557 0.004411 -0.007142 17.07162 5.27850 5.62150 -0.012898 -0.023861 0.001328 15.37000 7.05230 5.35273 -0.029450 -0.017402 -0.001088 19.69651 7.03373 6.19309 -0.000073 0.003174 0.018423 19.53178 5.48354 4.30887 -0.009336 -0.009620 0.007118 21.04691 8.65198 4.41834 -0.015757 -0.009204 -0.011903 20.73870 7.89516 2.95266 -0.002749 -0.002414 0.019918 15.09066 5.89602 2.78611 -0.030201 0.005766 -0.019045 16.27777 4.72201 2.89159 0.018897 -0.036952 -0.024400 ----------------------------------------------------------------------------------- total drift: 0.031086 0.027983 -0.017830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7034127258 eV energy without entropy= -383.7684376804 energy(sigma->0) = -383.72508771 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.494 0.013 2.177 2 0.672 1.504 0.017 2.194 3 0.672 1.507 0.017 2.197 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.673 0.958 0.314 1.945 9 0.673 0.964 0.274 1.911 10 0.679 0.982 0.235 1.896 11 0.680 0.981 0.236 1.897 12 0.664 0.955 0.333 1.952 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.278 1.916 15 0.679 0.983 0.236 1.898 16 0.678 0.978 0.239 1.896 17 1.244 2.949 0.011 4.203 18 1.233 2.979 0.004 4.216 19 1.244 2.944 0.010 4.198 20 1.247 2.939 0.011 4.197 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.977 2.188 0.006 3.171 26 0.962 2.240 0.014 3.216 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.958 2.245 0.014 3.217 30 0.964 2.235 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 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 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.03 91.90 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 387.361 User time (sec): 379.136 System time (sec): 8.225 Elapsed time (sec): 387.422 Maximum memory used (kb): 3035888. Average memory used (kb): N/A Minor page faults: 345518 Major page faults: 0 Voluntary context switches: 3991