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 08:47:48 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.272 0.395 0.286- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.85 13 1.87 5 0.557 0.583 0.508- 57 1.09 56 1.10 55 1.11 12 1.84 6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89 7 0.274 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.74 10 0.447 0.470 0.350- 45 1.49 44 1.51 25 1.73 27 1.80 11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.73 25 1.74 12 0.608 0.579 0.439- 21 1.64 22 1.64 5 1.84 4 1.85 13 0.639 0.728 0.433- 23 1.67 24 1.68 4 1.87 6 1.89 14 0.632 0.423 0.428- 64 1.49 63 1.51 22 1.64 28 1.75 15 0.566 0.322 0.357- 66 1.49 65 1.50 30 1.72 28 1.74 16 0.561 0.367 0.553- 68 1.50 67 1.50 29 1.72 28 1.78 17 0.286 0.520 0.193- 33 0.98 7 1.66 18 0.312 0.512 0.364- 9 1.65 7 1.65 19 0.198 0.561 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.66 21 0.594 0.587 0.334- 54 0.98 12 1.64 22 0.625 0.502 0.455- 14 1.64 12 1.64 23 0.634 0.716 0.323- 61 0.97 13 1.67 24 0.686 0.772 0.447- 62 0.97 13 1.68 25 0.396 0.471 0.406- 10 1.73 9 1.74 11 1.74 26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73 27 0.454 0.559 0.332- 50 1.04 51 1.09 10 1.80 28 0.585 0.371 0.444- 15 1.74 14 1.75 16 1.78 29 0.597 0.387 0.638- 69 1.00 70 1.00 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.03 15 1.72 31 0.209 0.498 0.393- 1 1.10 32 0.228 0.577 0.358- 1 1.11 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.259- 2 1.10 36 0.245 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.97 41 0.110 0.582 0.307- 20 0.97 42 0.380 0.558 0.278- 9 1.48 43 0.365 0.597 0.430- 9 1.50 44 0.478 0.433 0.412- 10 1.51 45 0.452 0.439 0.261- 10 1.49 46 0.347 0.369 0.455- 11 1.51 47 0.419 0.387 0.532- 11 1.50 48 0.319 0.476 0.568- 26 1.02 49 0.366 0.489 0.623- 26 1.02 50 0.488 0.564 0.318- 27 1.04 51 0.445 0.584 0.394- 27 1.09 52 0.640 0.643 0.550- 4 1.10 53 0.684 0.628 0.470- 4 1.11 54 0.607 0.625 0.302- 21 0.98 55 0.560 0.586 0.582- 5 1.11 56 0.547 0.533 0.486- 5 1.10 57 0.536 0.623 0.483- 5 1.09 58 0.589 0.827 0.449- 6 1.11 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.283- 23 0.97 62 0.686 0.805 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.51 64 0.671 0.402 0.482- 14 1.49 65 0.524 0.290 0.390- 15 1.50 66 0.558 0.365 0.277- 15 1.49 67 0.524 0.417 0.562- 16 1.50 68 0.544 0.298 0.563- 16 1.50 69 0.602 0.434 0.654- 29 1.00 70 0.624 0.358 0.652- 29 1.00 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.221 0.359- 30 1.03 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) 0.219994620 0.526142500 0.333837240 0.272228480 0.395495200 0.286077620 0.142127280 0.454878070 0.235575660 0.648791350 0.641960250 0.478759520 0.557376890 0.583262010 0.508334150 0.590363630 0.776465440 0.478010610 0.273570720 0.488861140 0.292043500 0.173447990 0.534632910 0.253296160 0.364136570 0.537837910 0.367400420 0.447053580 0.469994080 0.350075110 0.379001040 0.419968980 0.493227520 0.608169750 0.578770560 0.439246060 0.639464960 0.727825070 0.432514170 0.631858000 0.422912270 0.427667460 0.566076860 0.322069650 0.356558660 0.561267500 0.367435790 0.552546890 0.286389590 0.520224890 0.193154550 0.312108360 0.511568170 0.364277330 0.197882880 0.561444290 0.159677550 0.138012970 0.595041740 0.281634140 0.594482950 0.587066260 0.334200460 0.625353410 0.501579460 0.454868680 0.633605060 0.716213660 0.322566080 0.686223410 0.772462600 0.446659280 0.396481680 0.471455680 0.406092600 0.350378490 0.458059110 0.579644060 0.453959750 0.558539590 0.332421490 0.585480220 0.371129350 0.444163030 0.597364720 0.386577170 0.638058790 0.600215220 0.259014470 0.317916000 0.208692680 0.497526910 0.392537510 0.228436940 0.576776430 0.358014930 0.261310430 0.542162560 0.163148420 0.266976820 0.372301400 0.351764180 0.303962450 0.376468410 0.259313810 0.245489910 0.378681920 0.241132690 0.115586300 0.461123130 0.185587270 0.126518900 0.437448130 0.297897010 0.164338910 0.414726310 0.212252920 0.179119920 0.583807150 0.115892590 0.109615800 0.582044520 0.307380280 0.380033670 0.557565240 0.277618740 0.365060320 0.596589100 0.429870200 0.478403530 0.433231420 0.411685500 0.452272330 0.439032630 0.260605300 0.347270270 0.368864630 0.455272510 0.419365110 0.386656620 0.532256330 0.319050350 0.475573170 0.568188910 0.366248480 0.489462330 0.622754190 0.487620420 0.563884390 0.318089430 0.444827530 0.584421490 0.393841700 0.639902000 0.642500500 0.550166330 0.684238810 0.628291320 0.469523120 0.607491920 0.624514090 0.301596320 0.559843970 0.585900510 0.581779520 0.546722500 0.533300170 0.485944750 0.535756740 0.622504900 0.483174330 0.589421670 0.827098580 0.448509680 0.592202470 0.782635350 0.550989290 0.558007380 0.752891900 0.462897620 0.641055120 0.753016980 0.283340650 0.685857800 0.805116400 0.494262660 0.642313900 0.417795850 0.329597280 0.670812280 0.401758630 0.482098580 0.524133410 0.289733500 0.389599990 0.557757070 0.365108050 0.276889210 0.524173220 0.417030500 0.561679710 0.543703180 0.297914710 0.563294920 0.602317910 0.434404410 0.653869460 0.623571840 0.357782510 0.652226300 0.625258420 0.270122120 0.274044580 0.610067180 0.220645800 0.358714460 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) 0.21999462 0.52614250 0.33383724 0.27222848 0.39549520 0.28607762 0.14212728 0.45487807 0.23557566 0.64879135 0.64196025 0.47875952 0.55737689 0.58326201 0.50833415 0.59036363 0.77646544 0.47801061 0.27357072 0.48886114 0.29204350 0.17344799 0.53463291 0.25329616 0.36413657 0.53783791 0.36740042 0.44705358 0.46999408 0.35007511 0.37900104 0.41996898 0.49322752 0.60816975 0.57877056 0.43924606 0.63946496 0.72782507 0.43251417 0.63185800 0.42291227 0.42766746 0.56607686 0.32206965 0.35655866 0.56126750 0.36743579 0.55254689 0.28638959 0.52022489 0.19315455 0.31210836 0.51156817 0.36427733 0.19788288 0.56144429 0.15967755 0.13801297 0.59504174 0.28163414 0.59448295 0.58706626 0.33420046 0.62535341 0.50157946 0.45486868 0.63360506 0.71621366 0.32256608 0.68622341 0.77246260 0.44665928 0.39648168 0.47145568 0.40609260 0.35037849 0.45805911 0.57964406 0.45395975 0.55853959 0.33242149 0.58548022 0.37112935 0.44416303 0.59736472 0.38657717 0.63805879 0.60021522 0.25901447 0.31791600 0.20869268 0.49752691 0.39253751 0.22843694 0.57677643 0.35801493 0.26131043 0.54216256 0.16314842 0.26697682 0.37230140 0.35176418 0.30396245 0.37646841 0.25931381 0.24548991 0.37868192 0.24113269 0.11558630 0.46112313 0.18558727 0.12651890 0.43744813 0.29789701 0.16433891 0.41472631 0.21225292 0.17911992 0.58380715 0.11589259 0.10961580 0.58204452 0.30738028 0.38003367 0.55756524 0.27761874 0.36506032 0.59658910 0.42987020 0.47840353 0.43323142 0.41168550 0.45227233 0.43903263 0.26060530 0.34727027 0.36886463 0.45527251 0.41936511 0.38665662 0.53225633 0.31905035 0.47557317 0.56818891 0.36624848 0.48946233 0.62275419 0.48762042 0.56388439 0.31808943 0.44482753 0.58442149 0.39384170 0.63990200 0.64250050 0.55016633 0.68423881 0.62829132 0.46952312 0.60749192 0.62451409 0.30159632 0.55984397 0.58590051 0.58177952 0.54672250 0.53330017 0.48594475 0.53575674 0.62250490 0.48317433 0.58942167 0.82709858 0.44850968 0.59220247 0.78263535 0.55098929 0.55800738 0.75289190 0.46289762 0.64105512 0.75301698 0.28334065 0.68585780 0.80511640 0.49426266 0.64231390 0.41779585 0.32959728 0.67081228 0.40175863 0.48209858 0.52413341 0.28973350 0.38959999 0.55775707 0.36510805 0.27688921 0.52417322 0.41703050 0.56167971 0.54370318 0.29791471 0.56329492 0.60231791 0.43440441 0.65386946 0.62357184 0.35778251 0.65222630 0.62525842 0.27012212 0.27404458 0.61006718 0.22064580 0.35871446 position of ions in cartesian coordinates (Angst): 6.59983860 10.52285000 5.00755860 8.16685440 7.90990400 4.29116430 4.26381840 9.09756140 3.53363490 19.46374050 12.83920500 7.18139280 16.72130670 11.66524020 7.62501225 17.71090890 15.52930880 7.17015915 8.20712160 9.77722280 4.38065250 5.20343970 10.69265820 3.79944240 10.92409710 10.75675820 5.51100630 13.41160740 9.39988160 5.25112665 11.37003120 8.39937960 7.39841280 18.24509250 11.57541120 6.58869090 19.18394880 14.55650140 6.48771255 18.95574000 8.45824540 6.41501190 16.98230580 6.44139300 5.34837990 16.83802500 7.34871580 8.28820335 8.59168770 10.40449780 2.89731825 9.36325080 10.23136340 5.46415995 5.93648640 11.22888580 2.39516325 4.14038910 11.90083480 4.22451210 17.83448850 11.74132520 5.01300690 18.76060230 10.03158920 6.82303020 19.00815180 14.32427320 4.83849120 20.58670230 15.44925200 6.69988920 11.89445040 9.42911360 6.09138900 10.51135470 9.16118220 8.69466090 13.61879250 11.17079180 4.98632235 17.56440660 7.42258700 6.66244545 17.92094160 7.73154340 9.57088185 18.00645660 5.18028940 4.76874000 6.26078040 9.95053820 5.88806265 6.85310820 11.53552860 5.37022395 7.83931290 10.84325120 2.44722630 8.00930460 7.44602800 5.27646270 9.11887350 7.52936820 3.88970715 7.36469730 7.57363840 3.61699035 3.46758900 9.22246260 2.78380905 3.79556700 8.74896260 4.46845515 4.93016730 8.29452620 3.18379380 5.37359760 11.67614300 1.73838885 3.28847400 11.64089040 4.61070420 11.40101010 11.15130480 4.16428110 10.95180960 11.93178200 6.44805300 14.35210590 8.66462840 6.17528250 13.56816990 8.78065260 3.90907950 10.41810810 7.37729260 6.82908765 12.58095330 7.73313240 7.98384495 9.57151050 9.51146340 8.52283365 10.98745440 9.78924660 9.34131285 14.62861260 11.27768780 4.77134145 13.34482590 11.68842980 5.90762550 19.19706000 12.85001000 8.25249495 20.52716430 12.56582640 7.04284680 18.22475760 12.49028180 4.52394480 16.79531910 11.71801020 8.72669280 16.40167500 10.66600340 7.28917125 16.07270220 12.45009800 7.24761495 17.68265010 16.54197160 6.72764520 17.76607410 15.65270700 8.26483935 16.74022140 15.05783800 6.94346430 19.23165360 15.06033960 4.25010975 20.57573400 16.10232800 7.41393990 19.26941700 8.35591700 4.94395920 20.12436840 8.03517260 7.23147870 15.72400230 5.79467000 5.84399985 16.73271210 7.30216100 4.15333815 15.72519660 8.34061000 8.42519565 16.31109540 5.95829420 8.44942380 18.06953730 8.68808820 9.80804190 18.70715520 7.15565020 9.78339450 18.75775260 5.40244240 4.11066870 18.30201540 4.41291600 5.38071690 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446064E+04 (-0.4423032E+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 = 15009.97390296 -Hartree energ DENC = -20528.99640197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07618032 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03315658 eigenvalues EBANDS = -1104.87286835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.06392172 eV energy without entropy = 1446.03076515 energy(sigma->0) = 1446.05286953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1214799E+04 (-0.1138818E+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 = 15009.97390296 -Hartree energ DENC = -20528.99640197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07618032 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03878870 eigenvalues EBANDS = -2319.67718113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.26524107 eV energy without entropy = 231.22645237 energy(sigma->0) = 231.25231150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5985098E+03 (-0.5949788E+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 = 15009.97390296 -Hartree energ DENC = -20528.99640197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07618032 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03278011 eigenvalues EBANDS = -2918.18095822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.24454462 eV energy without entropy = -367.27732473 energy(sigma->0) = -367.25547132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6493703E+02 (-0.6471552E+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 = 15009.97390296 -Hartree energ DENC = -20528.99640197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07618032 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01704899 eigenvalues EBANDS = -2983.10225934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.18157686 eV energy without entropy = -432.19862585 energy(sigma->0) = -432.18725986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1415350E+01 (-0.1412746E+01) number of electron 183.9999988 magnetization augmentation part 8.2712408 magnetization Broyden mixing: rms(total) = 0.42576E+01 rms(broyden)= 0.42552E+01 rms(prec ) = 0.44175E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -20528.99640197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07618032 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01710351 eigenvalues EBANDS = -2984.51766375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.59692675 eV energy without entropy = -433.61403026 energy(sigma->0) = -433.60262792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569411E+02 (-0.1495629E+02) number of electron 183.9999992 magnetization augmentation part 6.3612573 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 1.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -20956.57696745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.27623376 PAW double counting = 10115.34201443 -9969.83169399 entropy T*S EENTRO = 0.04398900 eigenvalues EBANDS = -2531.37200521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.90282091 eV energy without entropy = -387.94680991 energy(sigma->0) = -387.91748391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3403329E+01 (-0.1301876E+01) number of electron 183.9999994 magnetization augmentation part 6.0790560 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 1.2824 1.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21097.31608910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30595562 PAW double counting = 14979.55170464 -14834.73459961 entropy T*S EENTRO = 0.03027769 eigenvalues EBANDS = -2394.55234943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.49949163 eV energy without entropy = -384.52976932 energy(sigma->0) = -384.50958420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1464713E+01 (-0.2220198E+00) number of electron 183.9999994 magnetization augmentation part 6.1709222 magnetization Broyden mixing: rms(total) = 0.43195E+00 rms(broyden)= 0.43190E+00 rms(prec ) = 0.45057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2684 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21171.55670068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28660931 PAW double counting = 17199.37117012 -17054.76594446 entropy T*S EENTRO = 0.03623096 eigenvalues EBANDS = -2322.62175223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03477842 eV energy without entropy = -383.07100938 energy(sigma->0) = -383.04685541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5698384E+00 (-0.6383719E-01) number of electron 183.9999994 magnetization augmentation part 6.1495158 magnetization Broyden mixing: rms(total) = 0.10545E+00 rms(broyden)= 0.10535E+00 rms(prec ) = 0.12559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.2901 1.0075 1.0075 1.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21255.02549042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41191375 PAW double counting = 18887.52839071 -18743.22004071 entropy T*S EENTRO = 0.05287062 eigenvalues EBANDS = -2242.42819250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46494000 eV energy without entropy = -382.51781062 energy(sigma->0) = -382.48256354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4261374E-01 (-0.3987801E-01) number of electron 183.9999994 magnetization augmentation part 6.1306748 magnetization Broyden mixing: rms(total) = 0.10418E+00 rms(broyden)= 0.10403E+00 rms(prec ) = 0.12089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2150 2.2560 1.3066 1.0106 1.0106 0.4913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21275.69010453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97208384 PAW double counting = 18959.39515337 -18815.05795403 entropy T*S EENTRO = 0.04663387 eigenvalues EBANDS = -2222.30374734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42232626 eV energy without entropy = -382.46896013 energy(sigma->0) = -382.43787088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2814635E-01 (-0.1677295E-01) number of electron 183.9999994 magnetization augmentation part 6.1329287 magnetization Broyden mixing: rms(total) = 0.86695E-01 rms(broyden)= 0.86492E-01 rms(prec ) = 0.10237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.2854 1.2607 0.9090 0.9090 0.7915 0.3986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21284.89496226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11571110 PAW double counting = 18951.12420035 -18806.74796989 entropy T*S EENTRO = 0.05857497 eigenvalues EBANDS = -2213.26534272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39417991 eV energy without entropy = -382.45275488 energy(sigma->0) = -382.41370490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1188191E-01 (-0.1123578E-01) number of electron 183.9999994 magnetization augmentation part 6.1329658 magnetization Broyden mixing: rms(total) = 0.56394E-01 rms(broyden)= 0.56238E-01 rms(prec ) = 0.71911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 2.0911 2.0911 1.0947 1.0947 0.6989 0.5951 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21290.13468487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22194532 PAW double counting = 18965.81096291 -18821.42276926 entropy T*S EENTRO = 0.05248574 eigenvalues EBANDS = -2208.12584639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38229800 eV energy without entropy = -382.43478374 energy(sigma->0) = -382.39979324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2396414E-01 (-0.2157563E-02) number of electron 183.9999994 magnetization augmentation part 6.1320385 magnetization Broyden mixing: rms(total) = 0.39954E-01 rms(broyden)= 0.39893E-01 rms(prec ) = 0.52363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 2.2843 2.2843 1.1042 1.1042 0.7851 0.5661 0.5661 0.3628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21310.98181824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55939096 PAW double counting = 18958.12192941 -18813.66895809 entropy T*S EENTRO = 0.05132875 eigenvalues EBANDS = -2187.65581519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.35833386 eV energy without entropy = -382.40966260 energy(sigma->0) = -382.37544344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5231897E-02 (-0.1069539E-02) number of electron 183.9999994 magnetization augmentation part 6.1317156 magnetization Broyden mixing: rms(total) = 0.25772E-01 rms(broyden)= 0.25707E-01 rms(prec ) = 0.37188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 2.6835 2.6835 1.0963 1.0963 0.9886 0.6828 0.6828 0.3812 0.3812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21320.49180183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70481365 PAW double counting = 18950.13171446 -18805.66068037 entropy T*S EENTRO = 0.05446973 eigenvalues EBANDS = -2178.30722616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.35310196 eV energy without entropy = -382.40757169 energy(sigma->0) = -382.37125854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2589223E-02 (-0.7717266E-03) number of electron 183.9999994 magnetization augmentation part 6.1286776 magnetization Broyden mixing: rms(total) = 0.15580E-01 rms(broyden)= 0.15559E-01 rms(prec ) = 0.24165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 2.9771 2.5368 1.2158 1.2158 1.0185 1.0185 0.7136 0.7136 0.3800 0.3800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21336.20494356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92705722 PAW double counting = 18929.54775931 -18785.04816782 entropy T*S EENTRO = 0.05320628 eigenvalues EBANDS = -2162.84103272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.35051274 eV energy without entropy = -382.40371902 energy(sigma->0) = -382.36824816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1056180E-01 (-0.8166938E-03) number of electron 183.9999994 magnetization augmentation part 6.1261844 magnetization Broyden mixing: rms(total) = 0.19259E-01 rms(broyden)= 0.19227E-01 rms(prec ) = 0.23907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 3.5877 2.5089 1.3451 1.3451 0.9743 0.9743 0.9335 0.6441 0.6441 0.3754 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21347.17712260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04248537 PAW double counting = 18916.67570576 -18772.17660749 entropy T*S EENTRO = 0.05346309 eigenvalues EBANDS = -2151.99460722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36107453 eV energy without entropy = -382.41453762 energy(sigma->0) = -382.37889556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6284009E-02 (-0.4167085E-03) number of electron 183.9999994 magnetization augmentation part 6.1259403 magnetization Broyden mixing: rms(total) = 0.13249E-01 rms(broyden)= 0.13194E-01 rms(prec ) = 0.16513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 4.3710 2.4880 2.0510 1.1767 1.1767 0.9727 0.9208 0.9208 0.6238 0.6238 0.3739 0.3739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21354.74393356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08887198 PAW double counting = 18895.03581657 -18750.52495096 entropy T*S EENTRO = 0.05324660 eigenvalues EBANDS = -2144.49201773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36735854 eV energy without entropy = -382.42060514 energy(sigma->0) = -382.38510741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1044067E-01 (-0.2961144E-03) number of electron 183.9999994 magnetization augmentation part 6.1264427 magnetization Broyden mixing: rms(total) = 0.10093E-01 rms(broyden)= 0.10067E-01 rms(prec ) = 0.12027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 4.9101 2.4307 2.4307 1.1878 1.1878 0.9726 0.9726 1.0470 0.6290 0.6290 0.6664 0.3728 0.3728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21361.97366897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13273588 PAW double counting = 18887.70497776 -18743.19293249 entropy T*S EENTRO = 0.05441657 eigenvalues EBANDS = -2137.31893653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37779922 eV energy without entropy = -382.43221578 energy(sigma->0) = -382.39593807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6516553E-02 (-0.8123405E-04) number of electron 183.9999994 magnetization augmentation part 6.1263405 magnetization Broyden mixing: rms(total) = 0.64882E-02 rms(broyden)= 0.64866E-02 rms(prec ) = 0.77634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 5.3982 2.4868 2.4868 1.1571 1.1571 1.1521 1.0083 1.0083 0.7984 0.7984 0.6351 0.6351 0.3731 0.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21364.44736909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13886359 PAW double counting = 18890.11836887 -18745.60598354 entropy T*S EENTRO = 0.05393250 eigenvalues EBANDS = -2134.85773666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38431577 eV energy without entropy = -382.43824827 energy(sigma->0) = -382.40229327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5777061E-02 (-0.3466462E-04) number of electron 183.9999994 magnetization augmentation part 6.1265802 magnetization Broyden mixing: rms(total) = 0.31444E-02 rms(broyden)= 0.31372E-02 rms(prec ) = 0.41955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 6.1680 2.9238 2.4025 1.6400 1.4679 0.9839 0.9839 0.9939 0.9524 0.9524 0.7948 0.6327 0.6327 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21365.73601602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13248692 PAW double counting = 18894.51700353 -18750.00375595 entropy T*S EENTRO = 0.05354901 eigenvalues EBANDS = -2133.56896889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39009283 eV energy without entropy = -382.44364184 energy(sigma->0) = -382.40794250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7192486E-02 (-0.3881468E-04) number of electron 183.9999994 magnetization augmentation part 6.1261722 magnetization Broyden mixing: rms(total) = 0.18893E-02 rms(broyden)= 0.18859E-02 rms(prec ) = 0.24798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 6.7286 3.1893 2.3879 1.8432 1.2741 1.2741 1.0001 1.0001 0.9218 0.9218 0.8104 0.8104 0.6340 0.6340 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.08895208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12552401 PAW double counting = 18901.46278725 -18756.94932591 entropy T*S EENTRO = 0.05341532 eigenvalues EBANDS = -2132.21634248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39728532 eV energy without entropy = -382.45070064 energy(sigma->0) = -382.41509042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2516096E-02 (-0.9441555E-05) number of electron 183.9999994 magnetization augmentation part 6.1261681 magnetization Broyden mixing: rms(total) = 0.20684E-02 rms(broyden)= 0.20665E-02 rms(prec ) = 0.24588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 7.2019 3.6000 2.2300 2.2300 1.4445 1.4445 1.0646 1.0646 0.9011 0.9011 0.9883 0.8624 0.8624 0.6328 0.6328 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.53495355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12220498 PAW double counting = 18902.14507410 -18757.63122396 entropy T*S EENTRO = 0.05332143 eigenvalues EBANDS = -2131.76983298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39980141 eV energy without entropy = -382.45312284 energy(sigma->0) = -382.41757522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3021411E-02 (-0.1749720E-04) number of electron 183.9999994 magnetization augmentation part 6.1261902 magnetization Broyden mixing: rms(total) = 0.11395E-02 rms(broyden)= 0.11383E-02 rms(prec ) = 0.13498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 7.6587 4.0684 2.4307 2.4307 1.4669 1.4669 1.0537 1.0537 1.0342 1.0342 0.9593 0.8358 0.8358 0.6334 0.6334 0.7318 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.81131050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11644645 PAW double counting = 18902.10472360 -18757.59063934 entropy T*S EENTRO = 0.05340587 eigenvalues EBANDS = -2131.49105746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40282282 eV energy without entropy = -382.45622869 energy(sigma->0) = -382.42062478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8660061E-03 (-0.3033867E-05) number of electron 183.9999994 magnetization augmentation part 6.1261247 magnetization Broyden mixing: rms(total) = 0.80883E-03 rms(broyden)= 0.80782E-03 rms(prec ) = 0.96288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6271 7.8860 4.2445 2.5176 2.5176 1.4552 1.4552 1.2352 1.2352 0.9965 0.9965 0.9075 0.9075 0.9434 0.6333 0.6333 0.8023 0.8023 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.91653987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11549541 PAW double counting = 18902.29731365 -18757.78326345 entropy T*S EENTRO = 0.05338159 eigenvalues EBANDS = -2131.38568471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40368883 eV energy without entropy = -382.45707042 energy(sigma->0) = -382.42148269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4758688E-03 (-0.2187129E-05) number of electron 183.9999994 magnetization augmentation part 6.1260962 magnetization Broyden mixing: rms(total) = 0.42245E-03 rms(broyden)= 0.42148E-03 rms(prec ) = 0.53730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6546 8.0676 4.8692 2.5530 2.5530 1.5994 1.5994 1.1243 1.1243 1.2256 0.9423 0.9423 0.9874 0.9874 0.8766 0.8766 0.6333 0.6333 0.7518 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.94325796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11467462 PAW double counting = 18902.03685709 -18757.52287281 entropy T*S EENTRO = 0.05342535 eigenvalues EBANDS = -2131.35859955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40416470 eV energy without entropy = -382.45759005 energy(sigma->0) = -382.42197315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2907627E-03 (-0.7331746E-06) number of electron 183.9999994 magnetization augmentation part 6.1260733 magnetization Broyden mixing: rms(total) = 0.37048E-03 rms(broyden)= 0.37015E-03 rms(prec ) = 0.44608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6633 8.2983 4.9081 2.6261 2.6261 1.7939 1.7939 1.2160 1.2160 0.9880 0.9880 1.0642 1.0642 1.0621 0.3730 0.3730 0.6332 0.6332 0.8567 0.8567 0.7788 0.7788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.96581150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11431981 PAW double counting = 18902.14338757 -18757.62949378 entropy T*S EENTRO = 0.05344234 eigenvalues EBANDS = -2131.33590846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40445546 eV energy without entropy = -382.45789780 energy(sigma->0) = -382.42226957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1653700E-03 (-0.6421654E-06) number of electron 183.9999994 magnetization augmentation part 6.1261226 magnetization Broyden mixing: rms(total) = 0.35836E-03 rms(broyden)= 0.35812E-03 rms(prec ) = 0.41107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6876 8.3898 5.3222 2.9785 2.6191 1.8163 1.5780 1.5780 1.1012 1.1012 1.2049 1.2049 0.9775 0.9775 0.3730 0.3730 0.6333 0.6333 0.8932 0.8932 0.8809 0.7987 0.7987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.97923605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11397549 PAW double counting = 18901.57828843 -18757.06426847 entropy T*S EENTRO = 0.05345605 eigenvalues EBANDS = -2131.32244485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40462083 eV energy without entropy = -382.45807688 energy(sigma->0) = -382.42243951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1346535E-03 (-0.3985031E-06) number of electron 183.9999994 magnetization augmentation part 6.1261226 magnetization Broyden mixing: rms(total) = 0.21249E-03 rms(broyden)= 0.21218E-03 rms(prec ) = 0.24806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7236 8.5254 5.7114 3.3420 2.6027 2.2524 1.6444 1.6444 1.1636 1.1636 1.2228 0.3730 0.3730 1.0873 1.0873 0.9738 0.9738 0.6333 0.6333 0.8882 0.8882 0.8405 0.8405 0.7786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21367.99514931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11414099 PAW double counting = 18901.40462994 -18756.89071747 entropy T*S EENTRO = 0.05345438 eigenvalues EBANDS = -2131.30672258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40475548 eV energy without entropy = -382.45820987 energy(sigma->0) = -382.42257361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5676831E-04 (-0.2752074E-06) number of electron 183.9999994 magnetization augmentation part 6.1260938 magnetization Broyden mixing: rms(total) = 0.14465E-03 rms(broyden)= 0.14444E-03 rms(prec ) = 0.16533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 8.5690 6.0994 3.7902 2.6614 2.3089 1.7129 1.7129 1.4477 1.0976 1.0976 1.1958 1.1958 0.9945 0.9945 0.3730 0.3730 0.6333 0.6333 0.9006 0.9006 0.9163 0.9163 0.8058 0.8058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21368.01192756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11433379 PAW double counting = 18901.51274540 -18756.99890946 entropy T*S EENTRO = 0.05344301 eigenvalues EBANDS = -2131.29010600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40481225 eV energy without entropy = -382.45825526 energy(sigma->0) = -382.42262659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3062972E-04 (-0.1295398E-06) number of electron 183.9999994 magnetization augmentation part 6.1260982 magnetization Broyden mixing: rms(total) = 0.79251E-04 rms(broyden)= 0.79177E-04 rms(prec ) = 0.92052E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7524 8.6981 6.2977 3.7427 2.4949 2.4949 1.8694 1.8694 1.1084 1.1084 1.3525 1.3525 1.1954 0.3730 0.3730 0.9842 0.9842 0.6333 0.6333 1.0132 1.0132 0.8837 0.8837 0.8344 0.8344 0.7833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21368.01828355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11424658 PAW double counting = 18901.39016036 -18756.87628217 entropy T*S EENTRO = 0.05344083 eigenvalues EBANDS = -2131.28373350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40484288 eV energy without entropy = -382.45828371 energy(sigma->0) = -382.42265649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1087343E-04 (-0.6567015E-07) number of electron 183.9999994 magnetization augmentation part 6.1261066 magnetization Broyden mixing: rms(total) = 0.63310E-04 rms(broyden)= 0.63221E-04 rms(prec ) = 0.72574E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7180 8.6846 6.3376 3.8185 2.5256 2.5256 1.8193 1.8193 1.0874 1.0874 1.3494 1.3494 1.2378 0.3730 0.3730 1.0001 1.0001 0.6333 0.6333 1.0138 1.0138 0.8781 0.8781 0.8488 0.8488 0.7661 0.7661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21368.02423291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11430148 PAW double counting = 18901.47791528 -18756.96403661 entropy T*S EENTRO = 0.05343780 eigenvalues EBANDS = -2131.27784736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40485375 eV energy without entropy = -382.45829155 energy(sigma->0) = -382.42266635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7089082E-05 (-0.2776293E-07) number of electron 183.9999994 magnetization augmentation part 6.1261066 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15009.97390296 -Hartree energ DENC = -21368.02823975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11439793 PAW double counting = 18901.52826162 -18757.01440341 entropy T*S EENTRO = 0.05343754 eigenvalues EBANDS = -2131.27392334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40486084 eV energy without entropy = -382.45829839 energy(sigma->0) = -382.42267336 -------------------------------------------------------------------------------------------------------- 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 -57.4812 2 -57.3722 3 -57.9191 4 -57.6958 5 -57.4640 6 -58.0818 7 -92.9723 8 -93.4267 9 -92.9945 10 -92.9481 11 -92.7944 12 -93.1197 13 -93.6752 14 -93.1716 15 -92.8094 16 -92.8640 17 -79.3092 18 -79.6025 19 -80.3879 20 -80.1832 21 -79.7433 22 -79.8346 23 -80.5116 24 -80.2530 25 -71.9620 26 -72.2469 27 -72.2753 28 -71.9906 29 -72.2003 30 -72.3538 31 -41.6340 32 -41.5284 33 -43.3624 34 -41.1568 35 -41.1234 36 -41.2296 37 -41.7232 38 -41.7572 39 -41.6888 40 -44.6714 41 -44.6154 42 -39.6668 43 -39.8594 44 -39.7829 45 -40.0471 46 -39.5240 47 -39.7665 48 -42.9124 49 -42.9185 50 -42.6849 51 -42.4206 52 -41.8667 53 -41.6933 54 -43.8326 55 -41.4029 56 -41.4539 57 -41.4768 58 -41.8065 59 -41.8303 60 -41.7663 61 -44.8600 62 -44.7185 63 -39.8313 64 -39.8495 65 -39.7904 66 -39.7831 67 -39.7588 68 -39.8357 69 -43.1838 70 -43.1778 71 -42.9879 72 -42.9923 E-fermi : -5.2260 XC(G=0): -1.0261 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0567 2.00000 2 -24.9514 2.00000 3 -24.5115 2.00000 4 -24.3918 2.00000 5 -24.3398 2.00000 6 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-0.003 8.430 -0.002 0.005 -18.631 0.003 0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.617 total augmentation occupancy for first ion, spin component: 1 7.295 -3.098 0.094 0.196 -0.029 0.014 0.031 -0.005 -3.098 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003 0.094 -0.071 1.591 -0.001 -0.006 0.138 -0.003 0.006 0.196 -0.156 -0.001 1.589 0.006 -0.003 0.132 -0.001 -0.029 0.030 -0.006 0.006 1.613 0.006 -0.001 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4675.21785 4500.71262 5834.03096 598.08711 -511.65957 1179.90177 Hartree 6653.01585 6624.73675 8090.27864 551.64303 -439.95632 1160.48307 E(xc) -723.42015 -723.95780 -723.89009 0.08244 -0.32439 -0.23212 Local -13310.92788-13116.69141-15899.43785 -1152.57536 931.42411 -2345.40430 n-local -65.60771 -61.58499 -61.23771 -1.96725 1.27487 -1.40813 augment 10.75937 10.30686 9.75150 -0.11512 1.36989 -0.00944 Kinetic 2742.92588 2741.61174 2723.40419 6.87797 16.74632 9.01778 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2740488 -12.1034964 -14.3376165 2.0328237 -1.1250848 2.3486386 in kB -0.9388846 -2.1546608 -2.5523782 0.3618827 -0.2002873 0.4181040 external PRESSURE = -1.8819746 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 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-.196E+01 0.531E+01 -.413E+01 0.795E-05 0.150E-04 0.543E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.500E+02 -.362E+02 0.568E-13 0.171E-12 -.426E-12 -.307E+02 0.500E+02 0.362E+02 0.888E-03 -.954E-03 0.658E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.59984 10.52285 5.00756 -0.030588 -0.008726 0.006953 8.16685 7.90990 4.29116 -0.000560 0.032523 0.011929 4.26382 9.09756 3.53363 -0.047982 -0.042531 -0.015846 19.46374 12.83920 7.18139 -0.058469 0.241217 -0.103782 16.72131 11.66524 7.62501 0.199183 -0.252572 -0.129009 17.71091 15.52931 7.17016 0.107682 -0.051244 -0.016835 8.20712 9.77722 4.38065 -0.041780 -0.036521 -0.046963 5.20344 10.69266 3.79944 -0.001437 -0.020766 0.079467 10.92410 10.75676 5.51101 -0.650593 -0.119800 -0.104707 13.41161 9.39988 5.25113 0.162469 0.920235 0.695700 11.37003 8.39938 7.39841 -0.285631 -0.451062 0.046905 18.24509 11.57541 6.58869 0.256070 -0.088541 0.463203 19.18395 14.55650 6.48771 0.221419 0.131533 0.130451 18.95574 8.45825 6.41501 0.007062 -0.251246 -0.322915 16.98231 6.44139 5.34838 -0.321588 -0.038332 -0.199811 16.83802 7.34872 8.28820 0.075108 -0.011656 -0.187392 8.59169 10.40450 2.89732 -0.041338 -0.002228 0.035217 9.36325 10.23136 5.46416 -0.062493 0.070369 0.116746 5.93649 11.22889 2.39516 -0.093158 0.104211 -0.199629 4.14039 11.90083 4.22451 -0.183254 0.040824 0.043902 17.83449 11.74133 5.01301 -0.177906 -0.064638 -0.531809 18.76060 10.03159 6.82303 0.156877 -0.036350 0.039808 19.00815 14.32427 4.83849 0.070323 -0.078474 0.052784 20.58670 15.44925 6.69989 -0.235298 -0.040037 -0.145503 11.89445 9.42911 6.09139 0.000275 0.054027 -0.294760 10.51135 9.16118 8.69466 0.107487 0.117473 -0.093727 13.61879 11.17079 4.98632 0.696881 -0.559067 1.764411 17.56441 7.42259 6.66245 0.217570 0.466965 0.650274 17.92094 7.73154 9.57088 -0.936455 -0.438057 -0.560602 18.00646 5.18029 4.76874 0.418663 -0.279971 -0.001188 6.26078 9.95054 5.88806 -0.016440 0.005068 -0.003839 6.85311 11.53553 5.37022 -0.019013 -0.017673 -0.020678 7.83931 10.84325 2.44723 0.012746 -0.018678 0.006523 8.00930 7.44603 5.27646 -0.004000 0.019376 -0.001487 9.11887 7.52937 3.88971 -0.013074 0.013291 0.001112 7.36470 7.57364 3.61699 -0.003731 -0.034560 -0.009746 3.46759 9.22246 2.78381 -0.007074 -0.014306 -0.008067 3.79557 8.74896 4.46846 0.004009 0.009861 -0.011985 4.93017 8.29453 3.18379 0.001926 0.014551 -0.005510 5.37360 11.67614 1.73839 0.099242 -0.076257 0.115799 3.28847 11.64089 4.61070 0.076624 0.026108 -0.035897 11.40101 11.15130 4.16428 -0.333042 -0.009586 -0.051967 10.95181 11.93178 6.44805 0.066958 -0.117280 -0.048607 14.35211 8.66463 6.17528 0.064153 0.170436 -0.183884 13.56817 8.78065 3.90908 -0.237745 -0.085039 -0.134739 10.41811 7.37729 6.82909 0.151050 0.134707 0.189724 12.58095 7.73313 7.98384 -0.103407 0.122058 -0.110695 9.57151 9.51146 8.52283 -0.065829 -0.047769 -0.052348 10.98745 9.78925 9.34131 0.071127 -0.081599 -0.041837 14.62861 11.27769 4.77134 -0.380962 0.758362 0.159752 13.34483 11.68843 5.90763 1.130217 -0.881400 -1.831455 19.19706 12.85001 8.25249 0.435446 0.129566 0.108035 20.52716 12.56583 7.04285 -0.210892 0.091497 0.080004 18.22476 12.49028 4.52394 0.002331 0.123166 0.102648 16.79532 11.71801 8.72669 0.105066 -0.146585 -0.363138 16.40168 10.66600 7.28917 -0.965666 0.039901 0.443118 16.07270 12.45010 7.24761 -0.506145 0.119671 -0.030557 17.68265 16.54197 6.72765 0.062060 -0.120306 0.014195 17.76607 15.65271 8.26484 0.025459 -0.030735 -0.041824 16.74022 15.05784 6.94346 0.126098 -0.059197 -0.009711 19.23165 15.06034 4.25011 0.009320 0.090522 -0.032649 20.57573 16.10233 7.41394 0.034297 0.109489 0.047046 19.26942 8.35592 4.94396 0.009055 -0.022970 0.181284 20.12437 8.03517 7.23148 0.028215 -0.160013 0.000093 15.72400 5.79467 5.84400 0.101625 0.070618 -0.033400 16.73271 7.30216 4.15334 -0.001231 -0.037092 0.038789 15.72520 8.34061 8.42520 0.073983 -0.049771 -0.064241 16.31110 5.95829 8.44942 0.063091 0.057568 0.011308 18.06954 8.68809 9.80804 0.201840 0.815364 0.270935 18.70716 7.15565 9.78339 0.701952 -0.419551 0.201496 18.75775 5.40244 4.11067 -0.181093 -0.011256 0.115299 18.30202 4.41292 5.38072 -0.137081 0.212886 -0.142171 ----------------------------------------------------------------------------------- total drift: -0.008673 -0.015978 -0.004271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4048608441 eV energy without entropy= -382.4582983856 energy(sigma->0) = -382.42267336 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.193 4 0.672 1.496 0.013 2.181 5 0.672 1.520 0.017 2.209 6 0.670 1.494 0.017 2.181 7 0.668 0.963 0.335 1.967 8 0.673 0.964 0.322 1.959 9 0.681 0.967 0.272 1.920 10 0.684 0.967 0.219 1.871 11 0.677 0.974 0.234 1.885 12 0.670 0.985 0.357 2.012 13 0.671 0.946 0.309 1.925 14 0.672 0.959 0.274 1.904 15 0.679 0.983 0.241 1.903 16 0.678 0.971 0.229 1.878 17 1.244 2.948 0.010 4.203 18 1.237 2.973 0.005 4.216 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.241 2.962 0.010 4.214 22 1.234 2.984 0.004 4.222 23 1.242 2.953 0.010 4.205 24 1.246 2.940 0.011 4.197 25 0.973 2.207 0.006 3.186 26 0.965 2.228 0.014 3.207 27 0.986 2.137 0.014 3.137 28 0.975 2.185 0.006 3.166 29 0.960 2.264 0.015 3.239 30 0.966 2.225 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.150 0.001 0.000 0.150 45 0.151 0.001 0.000 0.152 46 0.150 0.001 0.000 0.151 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.156 0.004 0.000 0.160 51 0.145 0.003 0.000 0.148 52 0.159 0.002 0.000 0.162 53 0.157 0.002 0.000 0.159 54 0.149 0.006 0.000 0.155 55 0.160 0.002 0.000 0.162 56 0.161 0.002 0.000 0.163 57 0.165 0.002 0.000 0.167 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.166 0.004 0.000 0.171 70 0.166 0.004 0.000 0.171 71 0.159 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.11 55.71 3.03 91.85 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 681.217 User time (sec): 615.061 System time (sec): 66.156 Elapsed time (sec): 683.811 Maximum memory used (kb): 1305076. Average memory used (kb): N/A Minor page faults: 361792 Major page faults: 0 Voluntary context switches: 11956