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 01:35:33 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 0.368 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.88 2 0.363 0.459 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.459 0.499 0.393- 37 1.09 39 1.10 38 1.11 8 1.88 4 0.624 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.591 0.527 0.503- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.429 0.581 0.408- 20 1.66 19 1.68 1 1.85 3 1.88 9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.87 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.357 0.601 0.599- 33 0.98 7 1.66 18 0.290 0.542 0.516- 9 1.64 7 1.65 19 0.442 0.617 0.506- 40 0.97 8 1.68 20 0.441 0.634 0.325- 41 0.97 8 1.66 21 0.533 0.600 0.383- 54 0.98 12 1.67 22 0.581 0.495 0.321- 12 1.64 14 1.64 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.74 10 1.75 11 1.76 26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72 27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73 28 0.587 0.356 0.291- 14 1.73 16 1.75 15 1.76 29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72 30 0.519 0.257 0.228- 72 1.01 71 1.01 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.10 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.420 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.495 0.509 0.390- 3 1.09 38 0.450 0.475 0.329- 3 1.11 39 0.453 0.464 0.448- 3 1.10 40 0.473 0.630 0.513- 19 0.97 41 0.473 0.633 0.311- 20 0.97 42 0.237 0.591 0.637- 9 1.50 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.388 0.713- 10 1.49 45 0.228 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.357 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.118 0.486 0.685- 27 1.02 52 0.657 0.604 0.369- 4 1.10 53 0.622 0.623 0.277- 4 1.10 54 0.535 0.648 0.379- 21 0.98 55 0.623 0.501 0.506- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.432 0.220- 14 1.49 64 0.604 0.450 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.260 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.685 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.01 72 0.537 0.221 0.194- 30 1.01 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) 0.367695250 0.570937210 0.412141760 0.363301730 0.459098960 0.557461060 0.458888610 0.499355640 0.393228820 0.623925630 0.621994680 0.350704200 0.591228670 0.527217740 0.503386530 0.635616930 0.727269040 0.504657860 0.344334750 0.544299240 0.522575910 0.428970020 0.581192270 0.407802030 0.238996970 0.546945430 0.557009370 0.196873030 0.460740320 0.698584880 0.219856620 0.401350090 0.516033130 0.581365300 0.559608990 0.388385000 0.617681460 0.710274950 0.387491810 0.574375790 0.434530020 0.248280320 0.543248790 0.300063380 0.314948710 0.641448240 0.330957530 0.316664910 0.357499530 0.601074440 0.598732680 0.289533210 0.542496890 0.515683960 0.442093790 0.616625780 0.506186490 0.441407130 0.633695970 0.325397340 0.532593940 0.599589500 0.383120440 0.580797110 0.495126190 0.321093530 0.562742010 0.725309410 0.375991860 0.645249640 0.759618240 0.317615550 0.219364880 0.469038100 0.591169430 0.213792540 0.422386110 0.405576360 0.146440400 0.499690520 0.718892680 0.586890470 0.356296150 0.291368360 0.682436350 0.377208850 0.265461080 0.519406320 0.256893670 0.227645590 0.357755580 0.535193200 0.359854620 0.352190030 0.619200270 0.395096320 0.387404720 0.619387490 0.589046180 0.354623810 0.420493260 0.508112040 0.347571410 0.445244220 0.621152640 0.399620390 0.457836460 0.567376270 0.494692230 0.508882570 0.390179500 0.449768360 0.475452080 0.329271870 0.452892240 0.463975850 0.448437190 0.472944620 0.630233360 0.513165810 0.472944890 0.633404030 0.310843380 0.237297340 0.591301050 0.637215640 0.210114070 0.575226630 0.485302360 0.190210480 0.387581580 0.712931860 0.228455160 0.489893290 0.764729090 0.263162130 0.364701370 0.521898710 0.182288690 0.356656880 0.542705560 0.240811810 0.437159600 0.369666790 0.185832380 0.445905320 0.383515210 0.145689600 0.549311110 0.733752060 0.118444020 0.485954900 0.685261810 0.657229520 0.603636930 0.369448750 0.622469280 0.622510250 0.277133350 0.535460700 0.648203110 0.378870660 0.623289040 0.500558590 0.506396770 0.564900720 0.491903180 0.523292830 0.591990720 0.567865930 0.552873310 0.630365280 0.780052660 0.522809510 0.671212470 0.715860600 0.513985440 0.616654680 0.696716860 0.552438440 0.552119960 0.771054140 0.372957170 0.663145530 0.795323050 0.342597180 0.526723630 0.432447720 0.219535840 0.603625670 0.450492290 0.170881970 0.563221590 0.249282350 0.375972690 0.506421250 0.338069510 0.358120970 0.650742370 0.337062470 0.414135010 0.645291870 0.259523160 0.288456980 0.695834860 0.417946050 0.295770000 0.685498410 0.380089510 0.198013420 0.497173150 0.280028930 0.187029490 0.536782560 0.221429120 0.194025250 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) 0.36769525 0.57093721 0.41214176 0.36330173 0.45909896 0.55746106 0.45888861 0.49935564 0.39322882 0.62392563 0.62199468 0.35070420 0.59122867 0.52721774 0.50338653 0.63561693 0.72726904 0.50465786 0.34433475 0.54429924 0.52257591 0.42897002 0.58119227 0.40780203 0.23899697 0.54694543 0.55700937 0.19687303 0.46074032 0.69858488 0.21985662 0.40135009 0.51603313 0.58136530 0.55960899 0.38838500 0.61768146 0.71027495 0.38749181 0.57437579 0.43453002 0.24828032 0.54324879 0.30006338 0.31494871 0.64144824 0.33095753 0.31666491 0.35749953 0.60107444 0.59873268 0.28953321 0.54249689 0.51568396 0.44209379 0.61662578 0.50618649 0.44140713 0.63369597 0.32539734 0.53259394 0.59958950 0.38312044 0.58079711 0.49512619 0.32109353 0.56274201 0.72530941 0.37599186 0.64524964 0.75961824 0.31761555 0.21936488 0.46903810 0.59116943 0.21379254 0.42238611 0.40557636 0.14644040 0.49969052 0.71889268 0.58689047 0.35629615 0.29136836 0.68243635 0.37720885 0.26546108 0.51940632 0.25689367 0.22764559 0.35775558 0.53519320 0.35985462 0.35219003 0.61920027 0.39509632 0.38740472 0.61938749 0.58904618 0.35462381 0.42049326 0.50811204 0.34757141 0.44524422 0.62115264 0.39962039 0.45783646 0.56737627 0.49469223 0.50888257 0.39017950 0.44976836 0.47545208 0.32927187 0.45289224 0.46397585 0.44843719 0.47294462 0.63023336 0.51316581 0.47294489 0.63340403 0.31084338 0.23729734 0.59130105 0.63721564 0.21011407 0.57522663 0.48530236 0.19021048 0.38758158 0.71293186 0.22845516 0.48989329 0.76472909 0.26316213 0.36470137 0.52189871 0.18228869 0.35665688 0.54270556 0.24081181 0.43715960 0.36966679 0.18583238 0.44590532 0.38351521 0.14568960 0.54931111 0.73375206 0.11844402 0.48595490 0.68526181 0.65722952 0.60363693 0.36944875 0.62246928 0.62251025 0.27713335 0.53546070 0.64820311 0.37887066 0.62328904 0.50055859 0.50639677 0.56490072 0.49190318 0.52329283 0.59199072 0.56786593 0.55287331 0.63036528 0.78005266 0.52280951 0.67121247 0.71586060 0.51398544 0.61665468 0.69671686 0.55243844 0.55211996 0.77105414 0.37295717 0.66314553 0.79532305 0.34259718 0.52672363 0.43244772 0.21953584 0.60362567 0.45049229 0.17088197 0.56322159 0.24928235 0.37597269 0.50642125 0.33806951 0.35812097 0.65074237 0.33706247 0.41413501 0.64529187 0.25952316 0.28845698 0.69583486 0.41794605 0.29577000 0.68549841 0.38008951 0.19801342 0.49717315 0.28002893 0.18702949 0.53678256 0.22142912 0.19402525 position of ions in cartesian coordinates (Angst): 11.03085750 11.41874420 6.18212640 10.89905190 9.18197920 8.36191590 13.76665830 9.98711280 5.89843230 18.71776890 12.43989360 5.26056300 17.73686010 10.54435480 7.55079795 19.06850790 14.54538080 7.56986790 10.33004250 10.88598480 7.83863865 12.86910060 11.62384540 6.11703045 7.16990910 10.93890860 8.35514055 5.90619090 9.21480640 10.47877320 6.59569860 8.02700180 7.74049695 17.44095900 11.19217980 5.82577500 18.53044380 14.20549900 5.81237715 17.23127370 8.69060040 3.72420480 16.29746370 6.00126760 4.72423065 19.24344720 6.61915060 4.74997365 10.72498590 12.02148880 8.98099020 8.68599630 10.84993780 7.73525940 13.26281370 12.33251560 7.59279735 13.24221390 12.67391940 4.88096010 15.97781820 11.99179000 5.74680660 17.42391330 9.90252380 4.81640295 16.88226030 14.50618820 5.63987790 19.35748920 15.19236480 4.76423325 6.58094640 9.38076200 8.86754145 6.41377620 8.44772220 6.08364540 4.39321200 9.99381040 10.78339020 17.60671410 7.12592300 4.37052540 20.47309050 7.54417700 3.98191620 15.58218960 5.13787340 3.41468385 10.73266740 10.70386400 5.39781930 10.56570090 12.38400540 5.92644480 11.62214160 12.38774980 8.83569270 10.63871430 8.40986520 7.62168060 10.42714230 8.90488440 9.31728960 11.98861170 9.15672920 8.51064405 14.84076690 10.17765140 5.85269250 13.49305080 9.50904160 4.93907805 13.58676720 9.27951700 6.72655785 14.18833860 12.60466720 7.69748715 14.18834670 12.66808060 4.66265070 7.11892020 11.82602100 9.55823460 6.30342210 11.50453260 7.27953540 5.70631440 7.75163160 10.69397790 6.85365480 9.79786580 11.47093635 7.89486390 7.29402740 7.82848065 5.46866070 7.13313760 8.14058340 7.22435430 8.74319200 5.54500185 5.57497140 8.91810640 5.75272815 4.37068800 10.98622220 11.00628090 3.55332060 9.71909800 10.27892715 19.71688560 12.07273860 5.54173125 18.67407840 12.45020500 4.15700025 16.06382100 12.96406220 5.68305990 18.69867120 10.01117180 7.59595155 16.94702160 9.83806360 7.84939245 17.75972160 11.35731860 8.29309965 18.91095840 15.60105320 7.84214265 20.13637410 14.31721200 7.70978160 18.49964040 13.93433720 8.28657660 16.56359880 15.42108280 5.59435755 19.89436590 15.90646100 5.13895770 15.80170890 8.64895440 3.29303760 18.10877010 9.00984580 2.56322955 16.89664770 4.98564700 5.63959035 15.19263750 6.76139020 5.37181455 19.52227110 6.74124940 6.21202515 19.35875610 5.19046320 4.32685470 20.87504580 8.35892100 4.43655000 20.56495230 7.60179020 2.97020130 14.91519450 5.60057860 2.80544235 16.10347680 4.42858240 2.91037875 -------------------------------------------------------------------------------------------------------- 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 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2383 Maximum index for augmentation-charges 4249 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1628483E+04 (-0.4228226E+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 = 16325.86391884 -Hartree energ DENC = -21841.13099176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29736165 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01038040 eigenvalues EBANDS = -926.40799204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.48262927 eV energy without entropy = 1628.47224887 energy(sigma->0) = 1628.47916913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325079E+04 (-0.1246744E+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 = 16325.86391884 -Hartree energ DENC = -21841.13099176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29736165 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03502871 eigenvalues EBANDS = -2251.44124584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.40396636 eV energy without entropy = 303.43899508 energy(sigma->0) = 303.41564260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6554476E+03 (-0.6495177E+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 = 16325.86391884 -Hartree energ DENC = -21841.13099176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29736165 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02075780 eigenvalues EBANDS = -2906.94459815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.04359944 eV energy without entropy = -352.06435724 energy(sigma->0) = -352.05051871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8088318E+02 (-0.8053519E+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 = 16325.86391884 -Hartree energ DENC = -21841.13099176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29736165 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03347185 eigenvalues EBANDS = -2987.84048818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.92677542 eV energy without entropy = -432.96024727 energy(sigma->0) = -432.93793270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1913992E+01 (-0.1910200E+01) number of electron 184.0000013 magnetization augmentation part 8.2939116 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -21841.13099176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29736165 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03367917 eigenvalues EBANDS = -2989.75468784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84076776 eV energy without entropy = -434.87444693 energy(sigma->0) = -434.85199415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4583306E+02 (-0.1484828E+02) number of electron 184.0000016 magnetization augmentation part 6.4159840 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 1.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22266.07870706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53804748 PAW double counting = 10131.35176885 -9985.86394368 entropy T*S EENTRO = 0.04274973 eigenvalues EBANDS = -2539.10324389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00770414 eV energy without entropy = -389.05045387 energy(sigma->0) = -389.02195405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3480064E+01 (-0.1254481E+01) number of electron 184.0000017 magnetization augmentation part 6.1180065 magnetization Broyden mixing: rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 1.2925 1.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22407.37245672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.77861540 PAW double counting = 15065.52810326 -14920.79292488 entropy T*S EENTRO = 0.04620204 eigenvalues EBANDS = -2401.82080392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52764039 eV energy without entropy = -385.57384243 energy(sigma->0) = -385.54304107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1406338E+01 (-0.2218972E+00) number of electron 184.0000016 magnetization augmentation part 6.2146101 magnetization Broyden mixing: rms(total) = 0.42943E+00 rms(broyden)= 0.42934E+00 rms(prec ) = 0.44975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.2508 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22479.91506269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.72550972 PAW double counting = 17280.49962862 -17135.98386125 entropy T*S EENTRO = 0.04656457 eigenvalues EBANDS = -2331.59970584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12130243 eV energy without entropy = -384.16786700 energy(sigma->0) = -384.13682395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5505716E+00 (-0.1628354E+00) number of electron 184.0000016 magnetization augmentation part 6.1882421 magnetization Broyden mixing: rms(total) = 0.11422E+00 rms(broyden)= 0.11404E+00 rms(prec ) = 0.13308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.3254 1.0542 1.0542 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22559.50038813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.79146036 PAW double counting = 18909.80213499 -18765.58890711 entropy T*S EENTRO = 0.02436987 eigenvalues EBANDS = -2255.20502524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57073083 eV energy without entropy = -383.59510069 energy(sigma->0) = -383.57885412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6715463E-01 (-0.1399216E-01) number of electron 184.0000016 magnetization augmentation part 6.1739592 magnetization Broyden mixing: rms(total) = 0.81373E-01 rms(broyden)= 0.81346E-01 rms(prec ) = 0.97961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.2347 1.4082 1.0586 1.0586 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22579.29990185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40884444 PAW double counting = 19042.08887649 -18897.86113446 entropy T*S EENTRO = 0.02488286 eigenvalues EBANDS = -2235.97076811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50357620 eV energy without entropy = -383.52845906 energy(sigma->0) = -383.51187048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3740848E-01 (-0.7678195E-02) number of electron 184.0000016 magnetization augmentation part 6.1739809 magnetization Broyden mixing: rms(total) = 0.48995E-01 rms(broyden)= 0.48961E-01 rms(prec ) = 0.64598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 1.9809 1.9809 1.1303 1.1303 0.8351 0.8351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22596.68196862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66194248 PAW double counting = 19012.53532532 -18868.22162662 entropy T*S EENTRO = 0.03347471 eigenvalues EBANDS = -2218.89893942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46616772 eV energy without entropy = -383.49964242 energy(sigma->0) = -383.47732595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1653483E-01 (-0.4569637E-02) number of electron 184.0000016 magnetization augmentation part 6.1735678 magnetization Broyden mixing: rms(total) = 0.51234E-01 rms(broyden)= 0.51098E-01 rms(prec ) = 0.63585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 2.2187 2.2187 1.1062 1.1062 0.8502 0.8502 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22611.74230025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93210036 PAW double counting = 19004.34737406 -18859.99713720 entropy T*S EENTRO = 0.03812031 eigenvalues EBANDS = -2204.13341460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44963288 eV energy without entropy = -383.48775319 energy(sigma->0) = -383.46233965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.9329241E-02 (-0.4844828E-02) number of electron 184.0000016 magnetization augmentation part 6.1706966 magnetization Broyden mixing: rms(total) = 0.38695E-01 rms(broyden)= 0.38479E-01 rms(prec ) = 0.49549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 2.3983 2.3983 1.1414 1.1414 0.8830 0.9389 0.9389 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22620.71963035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08490914 PAW double counting = 19001.23173090 -18856.86362663 entropy T*S EENTRO = 0.04192727 eigenvalues EBANDS = -2195.32123840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44030364 eV energy without entropy = -383.48223091 energy(sigma->0) = -383.45427940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.7625659E-03 (-0.4496336E-02) number of electron 184.0000016 magnetization augmentation part 6.1692505 magnetization Broyden mixing: rms(total) = 0.68857E-01 rms(broyden)= 0.68682E-01 rms(prec ) = 0.77936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.3918 2.3918 1.1525 1.1525 1.0806 1.0806 0.6972 0.4205 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22632.73055408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25505936 PAW double counting = 18993.08223068 -18848.69394578 entropy T*S EENTRO = 0.03986819 eigenvalues EBANDS = -2183.49934900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44106621 eV energy without entropy = -383.48093439 energy(sigma->0) = -383.45435560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2841498E-02 (-0.7758468E-02) number of electron 184.0000016 magnetization augmentation part 6.1684256 magnetization Broyden mixing: rms(total) = 0.21977E-01 rms(broyden)= 0.21563E-01 rms(prec ) = 0.31103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 3.0553 2.5679 1.2694 1.2694 1.0991 1.0991 0.9697 0.7733 0.3254 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22635.59617826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29408131 PAW double counting = 18989.23371644 -18844.84341164 entropy T*S EENTRO = 0.04214806 eigenvalues EBANDS = -2180.67420506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43822471 eV energy without entropy = -383.48037276 energy(sigma->0) = -383.45227406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6125003E-02 (-0.1147110E-02) number of electron 184.0000016 magnetization augmentation part 6.1671424 magnetization Broyden mixing: rms(total) = 0.14415E-01 rms(broyden)= 0.14394E-01 rms(prec ) = 0.19405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 3.2967 2.5066 1.0484 1.0484 1.2048 1.2048 1.1292 0.8049 0.8049 0.3281 0.2932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22650.53898935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47639726 PAW double counting = 18973.88908523 -18829.47969207 entropy T*S EENTRO = 0.04239534 eigenvalues EBANDS = -2165.93917055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44434971 eV energy without entropy = -383.48674505 energy(sigma->0) = -383.45848149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5287231E-02 (-0.4550926E-03) number of electron 184.0000016 magnetization augmentation part 6.1658340 magnetization Broyden mixing: rms(total) = 0.24387E-01 rms(broyden)= 0.24334E-01 rms(prec ) = 0.28712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 3.5855 2.4911 1.2846 1.2846 1.2097 1.2097 1.0350 0.8735 0.8735 0.5117 0.3474 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22654.48396529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51037339 PAW double counting = 18968.04359138 -18823.63296041 entropy T*S EENTRO = 0.04326407 eigenvalues EBANDS = -2162.03556451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44963694 eV energy without entropy = -383.49290101 energy(sigma->0) = -383.46405830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9368367E-02 (-0.1786695E-03) number of electron 184.0000016 magnetization augmentation part 6.1671345 magnetization Broyden mixing: rms(total) = 0.21301E-01 rms(broyden)= 0.21295E-01 rms(prec ) = 0.24655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 4.2363 2.4503 1.9236 1.3323 1.3323 1.1231 1.1231 0.8846 0.8846 0.7603 0.7603 0.3363 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22660.33195597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52822130 PAW double counting = 18955.80170130 -18811.38304848 entropy T*S EENTRO = 0.04662931 eigenvalues EBANDS = -2156.22617720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45900531 eV energy without entropy = -383.50563462 energy(sigma->0) = -383.47454841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9316473E-02 (-0.3243611E-03) number of electron 184.0000016 magnetization augmentation part 6.1671324 magnetization Broyden mixing: rms(total) = 0.12105E-01 rms(broyden)= 0.11939E-01 rms(prec ) = 0.14325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 4.2410 2.4362 1.8919 1.4014 1.4014 1.0981 1.0981 0.8744 0.8744 0.7703 0.7703 0.3363 0.2953 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22666.40693593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56115996 PAW double counting = 18954.61194292 -18810.19343352 entropy T*S EENTRO = 0.05233559 eigenvalues EBANDS = -2150.19901523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46832178 eV energy without entropy = -383.52065737 energy(sigma->0) = -383.48576698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2216841E-04 (-0.1512835E-03) number of electron 184.0000016 magnetization augmentation part 6.1670742 magnetization Broyden mixing: rms(total) = 0.12435E-01 rms(broyden)= 0.12427E-01 rms(prec ) = 0.14748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 4.2800 2.4188 1.9486 1.4382 1.4382 1.0876 1.0876 0.9267 0.8151 0.8151 0.7370 0.4945 0.3364 0.2953 0.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22666.29188475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56117684 PAW double counting = 18954.42004272 -18810.00130451 entropy T*S EENTRO = 0.05201612 eigenvalues EBANDS = -2150.31397047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46829961 eV energy without entropy = -383.52031574 energy(sigma->0) = -383.48563832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9536234E-04 (-0.5723052E-05) number of electron 184.0000016 magnetization augmentation part 6.1669665 magnetization Broyden mixing: rms(total) = 0.13279E-01 rms(broyden)= 0.13278E-01 rms(prec ) = 0.15636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 4.5971 1.3224 2.2630 2.2630 1.3873 1.3873 1.0687 1.0687 1.0841 0.7694 0.7181 0.7181 0.5847 0.5847 0.2952 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22666.42652031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56360689 PAW double counting = 18954.98947656 -18810.57042993 entropy T*S EENTRO = 0.05187097 eigenvalues EBANDS = -2150.18202359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46839497 eV energy without entropy = -383.52026594 energy(sigma->0) = -383.48568530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1948401E-02 (-0.3010353E-03) number of electron 184.0000016 magnetization augmentation part 6.1669778 magnetization Broyden mixing: rms(total) = 0.17324E-01 rms(broyden)= 0.17315E-01 rms(prec ) = 0.19545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 5.0492 1.7020 2.4231 2.4231 1.1878 1.1878 1.1543 1.1543 1.1089 0.7259 0.7259 0.7942 0.7942 0.6532 0.2952 0.3355 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22666.88677680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56684543 PAW double counting = 18959.60730119 -18815.18362304 entropy T*S EENTRO = 0.04871486 eigenvalues EBANDS = -2149.72842947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47034338 eV energy without entropy = -383.51905824 energy(sigma->0) = -383.48658166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2045721E-02 (-0.1471631E-03) number of electron 184.0000016 magnetization augmentation part 6.1668051 magnetization Broyden mixing: rms(total) = 0.19915E-01 rms(broyden)= 0.19913E-01 rms(prec ) = 0.21670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 5.0589 1.9875 2.4744 2.4744 1.2009 1.2009 1.1689 1.1689 0.8135 0.8135 0.9921 0.8091 0.8091 0.6538 0.5028 0.5028 0.3359 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22667.46548778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56718436 PAW double counting = 18960.56003391 -18816.13440669 entropy T*S EENTRO = 0.04680289 eigenvalues EBANDS = -2149.15214022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47238910 eV energy without entropy = -383.51919198 energy(sigma->0) = -383.48799006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.1267225E-02 (-0.3164542E-04) number of electron 184.0000016 magnetization augmentation part 6.1665158 magnetization Broyden mixing: rms(total) = 0.20219E-01 rms(broyden)= 0.20218E-01 rms(prec ) = 0.21721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 5.2416 2.8678 2.7247 2.3637 1.6011 1.6011 1.1453 1.1453 1.1652 1.0539 1.0539 0.8285 0.8285 0.7424 0.7424 0.2952 0.3358 0.5333 0.5333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22667.32693403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56590255 PAW double counting = 18962.01123914 -18817.58479337 entropy T*S EENTRO = 0.04511469 eigenvalues EBANDS = -2149.28980973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47365632 eV energy without entropy = -383.51877101 energy(sigma->0) = -383.48869455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.4867931E-02 (-0.4070051E-03) number of electron 184.0000016 magnetization augmentation part 6.1668352 magnetization Broyden mixing: rms(total) = 0.25945E-01 rms(broyden)= 0.25937E-01 rms(prec ) = 0.26927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 5.2513 3.0186 2.7407 2.3522 1.6629 1.6629 1.1400 1.1400 1.1719 1.0647 1.0647 0.8171 0.8171 0.7447 0.7447 0.5292 0.5292 0.3358 0.2952 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22666.67568637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55121568 PAW double counting = 18964.15627220 -18819.72426314 entropy T*S EENTRO = 0.04009402 eigenvalues EBANDS = -2149.93178107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47852425 eV energy without entropy = -383.51861827 energy(sigma->0) = -383.49188893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1495684E-02 (-0.3913548E-03) number of electron 184.0000016 magnetization augmentation part 6.1669657 magnetization Broyden mixing: rms(total) = 0.33849E-01 rms(broyden)= 0.33848E-01 rms(prec ) = 0.35101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 5.6624 2.7248 2.7873 2.3525 1.4998 1.4998 1.1104 1.1104 1.2551 1.0710 1.0710 0.8005 0.8005 0.7645 0.7645 0.5135 0.5135 0.2952 0.3358 0.4727 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22666.39397331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54879013 PAW double counting = 18965.32607397 -18820.89252186 entropy T*S EENTRO = 0.03948221 eigenvalues EBANDS = -2150.21349550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48001994 eV energy without entropy = -383.51950215 energy(sigma->0) = -383.49318067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1086060E-03 (-0.4643285E-04) number of electron 184.0000016 magnetization augmentation part 6.1670884 magnetization Broyden mixing: rms(total) = 0.32820E-01 rms(broyden)= 0.32820E-01 rms(prec ) = 0.33981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 5.7849 1.8824 2.7887 2.4036 1.2916 1.4798 1.4798 1.0276 1.0276 1.1972 1.1308 1.1308 0.8859 0.8859 0.6588 0.6588 0.5820 0.5820 0.2952 0.3358 0.5259 0.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22667.28997633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55210841 PAW double counting = 18965.04038891 -18820.60796270 entropy T*S EENTRO = 0.04036866 eigenvalues EBANDS = -2149.32067992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48012854 eV energy without entropy = -383.52049721 energy(sigma->0) = -383.49358476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.6130646E-03 (-0.2731996E-03) number of electron 184.0000016 magnetization augmentation part 6.1665423 magnetization Broyden mixing: rms(total) = 0.25693E-01 rms(broyden)= 0.25692E-01 rms(prec ) = 0.26635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 6.5224 3.0514 1.7343 1.7343 2.3429 1.6236 1.6236 1.4633 1.1444 1.1444 1.0139 1.0139 0.8742 0.8586 0.6329 0.6329 0.7470 0.7470 0.2952 0.3358 0.5917 0.5917 0.5588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22668.58953827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55656460 PAW double counting = 18966.27510136 -18821.84726559 entropy T*S EENTRO = 0.04346573 eigenvalues EBANDS = -2148.02469388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48074161 eV energy without entropy = -383.52420734 energy(sigma->0) = -383.49523019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3555311E-02 (-0.2092916E-03) number of electron 184.0000016 magnetization augmentation part 6.1662282 magnetization Broyden mixing: rms(total) = 0.20702E-01 rms(broyden)= 0.20697E-01 rms(prec ) = 0.21452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 7.0253 3.3062 1.7958 1.7958 2.3007 1.5999 1.5137 1.5137 1.1731 1.1731 1.0161 1.0161 0.7680 0.7680 0.9238 0.8331 0.8331 0.6177 0.6177 0.2952 0.3358 0.6373 0.5488 0.5488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22669.43718076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55019493 PAW double counting = 18967.98429068 -18823.55722967 entropy T*S EENTRO = 0.04425480 eigenvalues EBANDS = -2147.17425134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48429692 eV energy without entropy = -383.52855172 energy(sigma->0) = -383.49904852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.8678025E-03 (-0.1015654E-03) number of electron 184.0000016 magnetization augmentation part 6.1663259 magnetization Broyden mixing: rms(total) = 0.18716E-01 rms(broyden)= 0.18711E-01 rms(prec ) = 0.19637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 7.2442 3.4428 1.8152 1.8152 2.2924 1.9103 1.4453 1.4453 0.9867 0.9867 1.1808 1.1808 0.8704 0.8704 0.9393 0.8769 0.8769 0.2952 0.3358 0.6027 0.6027 0.5546 0.5546 0.5405 0.5405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22670.32881593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54935932 PAW double counting = 18966.92702868 -18822.50231490 entropy T*S EENTRO = 0.04792527 eigenvalues EBANDS = -2146.28397159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48516472 eV energy without entropy = -383.53308999 energy(sigma->0) = -383.50113981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2045952E-03 (-0.1102927E-03) number of electron 184.0000016 magnetization augmentation part 6.1664499 magnetization Broyden mixing: rms(total) = 0.17649E-01 rms(broyden)= 0.17645E-01 rms(prec ) = 0.18717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 7.2770 3.4884 1.8228 1.8228 2.2806 1.9033 1.4711 1.4711 0.9930 0.9930 1.1621 1.1621 0.8810 0.8810 0.9413 0.8718 0.8718 0.6059 0.6059 0.5436 0.5436 0.5207 0.5207 0.3358 0.2952 0.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22670.80040227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54959984 PAW double counting = 18966.84812585 -18822.42418740 entropy T*S EENTRO = 0.05004027 eigenvalues EBANDS = -2145.81417005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48536932 eV energy without entropy = -383.53540959 energy(sigma->0) = -383.50204941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6193011E-04 (-0.2204663E-04) number of electron 184.0000016 magnetization augmentation part 6.1663877 magnetization Broyden mixing: rms(total) = 0.17594E-01 rms(broyden)= 0.17593E-01 rms(prec ) = 0.18711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 7.2858 3.4901 1.8291 1.8291 2.2581 1.9554 1.4758 1.4758 0.9703 0.9703 1.1597 1.1597 0.8747 0.8747 0.9374 0.8762 0.8762 0.5873 0.5873 0.5473 0.5473 0.3358 0.2952 0.4859 0.4859 0.3455 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22670.97202329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54990915 PAW double counting = 18967.30002880 -18822.87605461 entropy T*S EENTRO = 0.05075338 eigenvalues EBANDS = -2145.64366911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48543125 eV energy without entropy = -383.53618463 energy(sigma->0) = -383.50234904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.7227134E-04 (-0.2632930E-05) number of electron 184.0000016 magnetization augmentation part 6.1663262 magnetization Broyden mixing: rms(total) = 0.17553E-01 rms(broyden)= 0.17553E-01 rms(prec ) = 0.18695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 7.2824 3.4894 1.8273 1.8273 2.2610 1.9401 1.4801 1.4801 0.9798 0.9798 1.1592 1.1592 0.8748 0.8748 0.9378 0.8768 0.8768 0.5864 0.5864 0.5485 0.5485 0.3358 0.2952 0.4856 0.4856 0.0914 0.3690 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22671.02209787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55000524 PAW double counting = 18967.25745308 -18822.83351106 entropy T*S EENTRO = 0.05100605 eigenvalues EBANDS = -2145.59383885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48535898 eV energy without entropy = -383.53636502 energy(sigma->0) = -383.50236099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) : 0.3465639E-05 (-0.4859843E-06) number of electron 184.0000016 magnetization augmentation part 6.1663262 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16325.86391884 -Hartree energ DENC = -22671.01876167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55002464 PAW double counting = 18967.25453550 -18822.83061179 entropy T*S EENTRO = 0.05099029 eigenvalues EBANDS = -2145.59715690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48535551 eV energy without entropy = -383.53634580 energy(sigma->0) = -383.50235227 -------------------------------------------------------------------------------------------------------- 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 -57.1215 2 -57.1875 3 -57.1609 4 -57.9980 5 -57.9078 6 -58.3403 7 -92.8041 8 -92.8379 9 -93.1307 10 -92.9635 11 -92.9305 12 -93.6157 13 -93.9437 14 -93.4326 15 -93.0331 16 -93.1644 17 -79.1109 18 -79.6640 19 -79.8219 20 -79.4688 21 -80.0245 22 -80.1809 23 -80.9413 24 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0.69436 0.40793 0.47407 augment 8.28911 9.78926 13.57661 -1.32833 -1.12122 -0.11429 Kinetic 2694.21914 2730.38621 2789.83679 -23.63783 -27.48347 -4.58165 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2107492 -10.6619754 -11.6818305 1.8232792 -0.1400503 -0.0661772 in kB -1.4616751 -1.8980417 -2.0795960 0.3245796 -0.0249317 -0.0117809 external PRESSURE = -1.8131043 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 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0.995E-13 0.213E-12 0.104E+03 0.564E+02 -.672E+01 -.995E-01 -.796E+00 -.509E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.03086 11.41874 6.18213 -0.201628 -0.058531 0.083118 10.89905 9.18198 8.36192 -0.052693 0.026543 -0.025106 13.76666 9.98711 5.89843 -0.143697 -0.114177 -0.052441 18.71777 12.43989 5.26056 0.075610 -0.035438 0.029115 17.73686 10.54435 7.55080 0.026344 0.026709 -0.019044 19.06851 14.54538 7.56987 0.015220 0.007843 0.018522 10.33004 10.88598 7.83864 0.227898 0.025447 0.076186 12.86910 11.62385 6.11703 0.154843 -0.177831 -0.015519 7.16991 10.93891 8.35514 0.171211 0.155786 -0.100527 5.90619 9.21481 10.47877 0.052279 -0.042515 0.073797 6.59570 8.02700 7.74050 0.042566 -0.072484 0.011409 17.44096 11.19218 5.82577 -0.148446 0.110407 -0.002292 18.53044 14.20550 5.81238 0.027756 -0.006701 -0.003465 17.23127 8.69060 3.72420 -0.014821 -0.066468 0.033556 16.29746 6.00127 4.72423 -0.055391 -0.046856 -0.090023 19.24345 6.61915 4.74997 -0.026338 -0.007191 -0.004501 10.72499 12.02149 8.98099 0.034497 -0.019151 -0.061140 8.68600 10.84994 7.73526 -0.342398 -0.011249 0.045604 13.26281 12.33252 7.59280 -0.059045 -0.033097 0.095071 13.24221 12.67392 4.88096 -0.161633 -0.035050 -0.032257 15.97782 11.99179 5.74681 -0.002558 -0.383672 0.048125 17.42391 9.90252 4.81640 -0.013461 0.100701 0.036311 16.88226 14.50619 5.63988 0.081299 0.066661 0.003328 19.35749 15.19236 4.76423 0.021459 0.042277 -0.035131 6.58095 9.38076 8.86754 -0.029713 -0.076153 0.002051 6.41378 8.44772 6.08365 -0.001124 0.005856 -0.008299 4.39321 9.99381 10.78339 0.003670 0.002174 -0.006162 17.60671 7.12592 4.37053 0.009696 0.101078 -0.004160 20.47309 7.54418 3.98192 0.026111 0.037989 -0.057481 15.58219 5.13787 3.41468 0.033666 0.084366 0.221661 10.73267 10.70386 5.39782 0.005206 -0.000197 -0.008324 10.56570 12.38401 5.92644 -0.036583 0.050168 -0.013545 11.62214 12.38775 8.83569 -0.067957 -0.032551 0.003146 10.63871 8.40987 7.62168 0.009568 0.006404 0.021581 10.42714 8.90488 9.31729 0.009928 0.000632 -0.020998 11.98861 9.15673 8.51064 -0.010683 -0.001596 0.004889 14.84077 10.17765 5.85269 -0.028070 -0.080998 0.020175 13.49305 9.50904 4.93908 -0.083636 0.002498 0.212612 13.58677 9.27952 6.72656 -0.118757 0.064711 -0.170571 14.18834 12.60467 7.69749 0.039376 -0.061343 -0.019889 14.18835 12.66808 4.66265 0.093381 -0.105187 -0.090436 7.11892 11.82602 9.55823 -0.000243 -0.010730 -0.011851 6.30342 11.50453 7.27954 0.011952 -0.017684 0.018163 5.70631 7.75163 10.69398 0.005938 0.028464 -0.010010 6.85365 9.79787 11.47094 -0.009845 -0.004224 -0.026259 7.89486 7.29403 7.82848 -0.024338 0.019356 0.004458 5.46866 7.13314 8.14058 -0.003403 0.016894 -0.002071 7.22435 8.74319 5.54500 0.011151 0.001603 -0.006432 5.57497 8.91811 5.75273 -0.017786 0.014420 -0.011440 4.37069 10.98622 11.00628 0.001935 0.024577 0.005449 3.55332 9.71910 10.27893 -0.020388 -0.006540 -0.008902 19.71689 12.07274 5.54173 0.125376 0.055072 -0.052186 18.67408 12.45020 4.15700 0.059621 0.006738 -0.015829 16.06382 12.96406 5.68306 0.247321 0.426446 -0.011657 18.69867 10.01117 7.59595 0.004091 -0.020731 0.047584 16.94702 9.83806 7.84939 0.004987 0.016548 -0.030714 17.75972 11.35732 8.29310 0.009810 -0.014169 -0.006602 18.91096 15.60105 7.84214 -0.001171 0.002225 0.003040 20.13637 14.31721 7.70978 0.003682 -0.000866 0.007330 18.49964 13.93434 8.28658 -0.004669 -0.004147 0.001151 16.56360 15.42108 5.59436 0.003053 0.015044 -0.006187 19.89437 15.90646 5.13896 0.015482 0.031975 -0.001077 15.80171 8.64895 3.29304 0.017400 0.011530 0.006838 18.10877 9.00985 2.56323 0.008756 0.009971 -0.010666 16.89665 4.98565 5.63959 0.001087 -0.002059 0.015817 15.19264 6.76139 5.37181 0.001658 0.000865 0.000827 19.52227 6.74125 6.21203 0.005551 0.003616 0.011256 19.35876 5.19046 4.32685 0.006256 0.014910 0.005832 20.87505 8.35892 4.43655 -0.001565 -0.017130 -0.008321 20.56495 7.60179 2.97020 -0.010197 -0.002184 0.056798 14.91519 5.60058 2.80544 -0.089530 0.050392 -0.084641 16.10348 4.42858 2.91038 0.075077 -0.099992 -0.078645 ----------------------------------------------------------------------------------- total drift: -0.013856 -0.001593 0.015682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4853555098 eV energy without entropy= -383.5363457956 energy(sigma->0) = -383.50235227 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.504 0.013 2.189 2 0.673 1.507 0.017 2.197 3 0.672 1.504 0.017 2.194 4 0.672 1.498 0.013 2.183 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.960 0.335 1.962 8 0.673 0.961 0.316 1.950 9 0.673 0.964 0.274 1.911 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.896 12 0.664 0.959 0.336 1.960 13 0.672 0.960 0.317 1.950 14 0.671 0.963 0.276 1.910 15 0.678 0.981 0.236 1.894 16 0.679 0.979 0.239 1.897 17 1.245 2.954 0.011 4.209 18 1.233 2.981 0.004 4.219 19 1.243 2.948 0.010 4.202 20 1.247 2.943 0.011 4.201 21 1.244 2.960 0.010 4.214 22 1.230 2.988 0.004 4.222 23 1.240 2.958 0.009 4.207 24 1.245 2.945 0.011 4.200 25 0.976 2.185 0.006 3.167 26 0.962 2.238 0.014 3.213 27 0.965 2.229 0.014 3.208 28 0.974 2.194 0.006 3.174 29 0.959 2.243 0.013 3.216 30 0.962 2.234 0.014 3.210 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.154 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.82 3.04 91.95 total amount of memory used by VASP MPI-rank0 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 328.504 User time (sec): 322.266 System time (sec): 6.238 Elapsed time (sec): 328.641 Maximum memory used (kb): 2923336. Average memory used (kb): N/A Minor page faults: 253359 Major page faults: 0 Voluntary context switches: 3737