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 07:24:26 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.442 0.475 0.348- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.451- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75 16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.74 28 1.76 17 0.274 0.523 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.610 0.583 0.342- 54 0.98 12 1.66 22 0.633 0.500 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.385 0.658- 70 1.01 69 1.01 16 1.74 30 0.613 0.257 0.338- 71 1.02 72 1.02 15 1.72 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.286- 20 0.97 42 0.370 0.561 0.260- 9 1.48 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.457 0.251- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.468 0.578 0.412- 27 1.02 52 0.649 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.575- 5 1.10 56 0.536 0.542 0.471- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.673- 29 1.01 70 0.635 0.356 0.672- 29 1.01 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.379- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207946220 0.528249020 0.313997370 0.259611440 0.397818510 0.265858100 0.129521740 0.457071670 0.215350220 0.652879300 0.638079510 0.498314030 0.557031100 0.580099710 0.502643300 0.602532080 0.774908350 0.498177820 0.261681880 0.490910860 0.272410150 0.161304650 0.536560320 0.233034920 0.353299620 0.540736920 0.348988390 0.441803440 0.475309620 0.347537710 0.367597880 0.423179390 0.473040730 0.613510330 0.574213290 0.451339530 0.650290050 0.724537480 0.453361040 0.643303840 0.421409100 0.447560180 0.578370580 0.319818580 0.376864070 0.572852550 0.365387640 0.571077380 0.273909520 0.522606070 0.173581930 0.301965380 0.511501970 0.342622090 0.185749610 0.562616510 0.138832600 0.126124990 0.597544050 0.261123480 0.609534550 0.582593000 0.341673730 0.633472930 0.499560090 0.474974900 0.646853870 0.713208430 0.342830180 0.697704960 0.766241570 0.469321590 0.387900070 0.477635600 0.390408910 0.338216510 0.460726220 0.558457320 0.462626770 0.555728500 0.351997010 0.597931250 0.369056860 0.465212820 0.608701950 0.384559920 0.658185520 0.612774230 0.257101060 0.338386240 0.196274260 0.499708180 0.372445870 0.215915360 0.579138810 0.337760010 0.248886260 0.544448620 0.143329320 0.254387290 0.374461270 0.331343000 0.291273490 0.378595950 0.239142980 0.232847180 0.381063070 0.220953960 0.103053960 0.463602920 0.165232870 0.113857200 0.439612980 0.277587820 0.151769460 0.417011230 0.191879670 0.167014000 0.585745730 0.096089780 0.097585110 0.585076820 0.286422360 0.369751530 0.560822890 0.259543980 0.352038060 0.599280430 0.409975290 0.466321970 0.423819050 0.400780910 0.444106190 0.457321850 0.251403220 0.336221250 0.374149390 0.432436170 0.407114860 0.388868860 0.511863220 0.306686520 0.477403290 0.547047590 0.354109440 0.491756330 0.602080680 0.487152280 0.569764530 0.308934060 0.467793970 0.578098150 0.411920840 0.648514100 0.639260060 0.571334670 0.687002210 0.619775600 0.485830740 0.622704180 0.624187470 0.318898690 0.556616290 0.571034670 0.574987120 0.536239160 0.541681900 0.470772230 0.541808920 0.629244210 0.489816450 0.601633200 0.825334470 0.468700040 0.604523310 0.780526410 0.571192890 0.570383090 0.750852300 0.483269830 0.653904120 0.751010770 0.304611420 0.697946000 0.801102570 0.513961030 0.654640160 0.416296820 0.350444500 0.682552310 0.401026330 0.502218550 0.536432260 0.288352180 0.409628130 0.570014930 0.362880440 0.297281490 0.535608730 0.414558130 0.578861820 0.556234970 0.295569910 0.583658410 0.614676120 0.433011820 0.673246610 0.635320680 0.355682090 0.671967490 0.637431500 0.268258170 0.294319870 0.622328750 0.218936280 0.379469230 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) 0.20794622 0.52824902 0.31399737 0.25961144 0.39781851 0.26585810 0.12952174 0.45707167 0.21535022 0.65287930 0.63807951 0.49831403 0.55703110 0.58009971 0.50264330 0.60253208 0.77490835 0.49817782 0.26168188 0.49091086 0.27241015 0.16130465 0.53656032 0.23303492 0.35329962 0.54073692 0.34898839 0.44180344 0.47530962 0.34753771 0.36759788 0.42317939 0.47304073 0.61351033 0.57421329 0.45133953 0.65029005 0.72453748 0.45336104 0.64330384 0.42140910 0.44756018 0.57837058 0.31981858 0.37686407 0.57285255 0.36538764 0.57107738 0.27390952 0.52260607 0.17358193 0.30196538 0.51150197 0.34262209 0.18574961 0.56261651 0.13883260 0.12612499 0.59754405 0.26112348 0.60953455 0.58259300 0.34167373 0.63347293 0.49956009 0.47497490 0.64685387 0.71320843 0.34283018 0.69770496 0.76624157 0.46932159 0.38790007 0.47763560 0.39040891 0.33821651 0.46072622 0.55845732 0.46262677 0.55572850 0.35199701 0.59793125 0.36905686 0.46521282 0.60870195 0.38455992 0.65818552 0.61277423 0.25710106 0.33838624 0.19627426 0.49970818 0.37244587 0.21591536 0.57913881 0.33776001 0.24888626 0.54444862 0.14332932 0.25438729 0.37446127 0.33134300 0.29127349 0.37859595 0.23914298 0.23284718 0.38106307 0.22095396 0.10305396 0.46360292 0.16523287 0.11385720 0.43961298 0.27758782 0.15176946 0.41701123 0.19187967 0.16701400 0.58574573 0.09608978 0.09758511 0.58507682 0.28642236 0.36975153 0.56082289 0.25954398 0.35203806 0.59928043 0.40997529 0.46632197 0.42381905 0.40078091 0.44410619 0.45732185 0.25140322 0.33622125 0.37414939 0.43243617 0.40711486 0.38886886 0.51186322 0.30668652 0.47740329 0.54704759 0.35410944 0.49175633 0.60208068 0.48715228 0.56976453 0.30893406 0.46779397 0.57809815 0.41192084 0.64851410 0.63926006 0.57133467 0.68700221 0.61977560 0.48583074 0.62270418 0.62418747 0.31889869 0.55661629 0.57103467 0.57498712 0.53623916 0.54168190 0.47077223 0.54180892 0.62924421 0.48981645 0.60163320 0.82533447 0.46870004 0.60452331 0.78052641 0.57119289 0.57038309 0.75085230 0.48326983 0.65390412 0.75101077 0.30461142 0.69794600 0.80110257 0.51396103 0.65464016 0.41629682 0.35044450 0.68255231 0.40102633 0.50221855 0.53643226 0.28835218 0.40962813 0.57001493 0.36288044 0.29728149 0.53560873 0.41455813 0.57886182 0.55623497 0.29556991 0.58365841 0.61467612 0.43301182 0.67324661 0.63532068 0.35568209 0.67196749 0.63743150 0.26825817 0.29431987 0.62232875 0.21893628 0.37946923 position of ions in cartesian coordinates (Angst): 6.23838660 10.56498040 4.70996055 7.78834320 7.95637020 3.98787150 3.88565220 9.14143340 3.23025330 19.58637900 12.76159020 7.47471045 16.71093300 11.60199420 7.53964950 18.07596240 15.49816700 7.47266730 7.85045640 9.81821720 4.08615225 4.83913950 10.73120640 3.49552380 10.59898860 10.81473840 5.23482585 13.25410320 9.50619240 5.21306565 11.02793640 8.46358780 7.09561095 18.40530990 11.48426580 6.77009295 19.50870150 14.49074960 6.80041560 19.29911520 8.42818200 6.71340270 17.35111740 6.39637160 5.65296105 17.18557650 7.30775280 8.56616070 8.21728560 10.45212140 2.60372895 9.05896140 10.23003940 5.13933135 5.57248830 11.25233020 2.08248900 3.78374970 11.95088100 3.91685220 18.28603650 11.65186000 5.12510595 19.00418790 9.99120180 7.12462350 19.40561610 14.26416860 5.14245270 20.93114880 15.32483140 7.03982385 11.63700210 9.55271200 5.85613365 10.14649530 9.21452440 8.37685980 13.87880310 11.11457000 5.27995515 17.93793750 7.38113720 6.97819230 18.26105850 7.69119840 9.87278280 18.38322690 5.14202120 5.07579360 5.88822780 9.99416360 5.58668805 6.47746080 11.58277620 5.06640015 7.46658780 10.88897240 2.14993980 7.63161870 7.48922540 4.97014500 8.73820470 7.57191900 3.58714470 6.98541540 7.62126140 3.31430940 3.09161880 9.27205840 2.47849305 3.41571600 8.79225960 4.16381730 4.55308380 8.34022460 2.87819505 5.01042000 11.71491460 1.44134670 2.92755330 11.70153640 4.29633540 11.09254590 11.21645780 3.89315970 10.56114180 11.98560860 6.14962935 13.98965910 8.47638100 6.01171365 13.32318570 9.14643700 3.77104830 10.08663750 7.48298780 6.48654255 12.21344580 7.77737720 7.67794830 9.20059560 9.54806580 8.20571385 10.62328320 9.83512660 9.03121020 14.61456840 11.39529060 4.63401090 14.03381910 11.56196300 6.17881260 19.45542300 12.78520120 8.57002005 20.61006630 12.39551200 7.28746110 18.68112540 12.48374940 4.78348035 16.69848870 11.42069340 8.62480680 16.08717480 10.83363800 7.06158345 16.25426760 12.58488420 7.34724675 18.04899600 16.50668940 7.03050060 18.13569930 15.61052820 8.56789335 17.11149270 15.01704600 7.24904745 19.61712360 15.02021540 4.56917130 20.93838000 16.02205140 7.70941545 19.63920480 8.32593640 5.25666750 20.47656930 8.02052660 7.53327825 16.09296780 5.76704360 6.14442195 17.10044790 7.25760880 4.45922235 16.06826190 8.29116260 8.68292730 16.68704910 5.91139820 8.75487615 18.44028360 8.66023640 10.09869915 19.05962040 7.11364180 10.07951235 19.12294500 5.36516340 4.41479805 18.66986250 4.37872560 5.69203845 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2390 Maximum index for augmentation-charges 1419 (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) : 0.1449102E+04 (-0.4419946E+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 = 14187.46445138 -Hartree energ DENC = -19704.93782948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86980865 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00155949 eigenvalues EBANDS = -1103.14257750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.10224575 eV energy without entropy = 1449.10380525 energy(sigma->0) = 1449.10276558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224548E+04 (-0.1148394E+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 = 14187.46445138 -Hartree energ DENC = -19704.93782948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86980865 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04346111 eigenvalues EBANDS = -2327.73594454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.55389931 eV energy without entropy = 224.51043820 energy(sigma->0) = 224.53941228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871791E+03 (-0.5837820E+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 = 14187.46445138 -Hartree energ DENC = -19704.93782948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86980865 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02898720 eigenvalues EBANDS = -2914.90054863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.62517868 eV energy without entropy = -362.65416589 energy(sigma->0) = -362.63484108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7083660E+02 (-0.7060948E+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 = 14187.46445138 -Hartree energ DENC = -19704.93782948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86980865 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937942 eigenvalues EBANDS = -2985.74753999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46177782 eV energy without entropy = -433.50115724 energy(sigma->0) = -433.47490430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591969E+01 (-0.1589324E+01) number of electron 184.0000055 magnetization augmentation part 8.2875250 magnetization Broyden mixing: rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01 rms(prec ) = 0.44238E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -19704.93782948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86980865 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03970302 eigenvalues EBANDS = -2987.33983293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05374717 eV energy without entropy = -435.09345018 energy(sigma->0) = -435.06698151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599672E+02 (-0.1481468E+02) number of electron 184.0000052 magnetization augmentation part 6.3911321 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20133.82857060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.18902224 PAW double counting = 10126.87170608 -9981.38412541 entropy T*S EENTRO = 0.05289354 eigenvalues EBANDS = -2532.66411062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05702778 eV energy without entropy = -389.10992132 energy(sigma->0) = -389.07465896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475095E+01 (-0.1309358E+01) number of electron 184.0000052 magnetization augmentation part 6.1024498 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20276.68802043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39572418 PAW double counting = 15023.02019064 -14878.25540722 entropy T*S EENTRO = 0.04006821 eigenvalues EBANDS = -2393.80064555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58193320 eV energy without entropy = -385.62200141 energy(sigma->0) = -385.59528927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1451237E+01 (-0.2002171E+00) number of electron 184.0000052 magnetization augmentation part 6.1946550 magnetization Broyden mixing: rms(total) = 0.43959E+00 rms(broyden)= 0.43949E+00 rms(prec ) = 0.45988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 2.2186 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20349.84843746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41111260 PAW double counting = 17254.14284295 -17109.59333433 entropy T*S EENTRO = 0.04382111 eigenvalues EBANDS = -2322.99285763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13069577 eV energy without entropy = -384.17451688 energy(sigma->0) = -384.14530281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5344248E+00 (-0.1807743E+00) number of electron 184.0000051 magnetization augmentation part 6.1742946 magnetization Broyden mixing: rms(total) = 0.14397E+00 rms(broyden)= 0.14375E+00 rms(prec ) = 0.16285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 2.3158 1.0547 1.0547 0.7664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20429.47971477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38439741 PAW double counting = 18864.29361101 -18720.03304127 entropy T*S EENTRO = 0.03517051 eigenvalues EBANDS = -2246.50285084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59627097 eV energy without entropy = -383.63144148 energy(sigma->0) = -383.60799447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8228695E-01 (-0.3665401E-01) number of electron 184.0000051 magnetization augmentation part 6.1591506 magnetization Broyden mixing: rms(total) = 0.11822E+00 rms(broyden)= 0.11803E+00 rms(prec ) = 0.13560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 2.2879 1.1580 0.8416 0.8416 0.6108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20449.53096876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04759192 PAW double counting = 19026.39733998 -18882.13120957 entropy T*S EENTRO = 0.03936547 eigenvalues EBANDS = -2227.04226005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51398402 eV energy without entropy = -383.55334950 energy(sigma->0) = -383.52710585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2155651E-01 (-0.2707318E-01) number of electron 184.0000051 magnetization augmentation part 6.1590697 magnetization Broyden mixing: rms(total) = 0.75795E-01 rms(broyden)= 0.75620E-01 rms(prec ) = 0.92230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 2.2823 1.2619 0.9454 0.9454 0.8861 0.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20456.86853020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15371878 PAW double counting = 19014.36478580 -18870.06638727 entropy T*S EENTRO = 0.04116050 eigenvalues EBANDS = -2219.82333209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49242752 eV energy without entropy = -383.53358801 energy(sigma->0) = -383.50614768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2668955E-01 (-0.3425920E-02) number of electron 184.0000051 magnetization augmentation part 6.1570849 magnetization Broyden mixing: rms(total) = 0.58207E-01 rms(broyden)= 0.58171E-01 rms(prec ) = 0.74325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 2.0600 2.0600 1.1136 1.1136 0.8064 0.5282 0.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20468.98509932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38702967 PAW double counting = 19020.42883499 -18876.09265846 entropy T*S EENTRO = 0.04690440 eigenvalues EBANDS = -2207.95690622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46573797 eV energy without entropy = -383.51264237 energy(sigma->0) = -383.48137277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2081697E-01 (-0.9530416E-02) number of electron 184.0000051 magnetization augmentation part 6.1562836 magnetization Broyden mixing: rms(total) = 0.67928E-01 rms(broyden)= 0.67723E-01 rms(prec ) = 0.78884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.1034 2.1034 1.1164 1.1164 0.7900 0.7900 0.3808 0.3808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20488.24172936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69115593 PAW double counting = 18988.78851891 -18844.39204999 entropy T*S EENTRO = 0.05224424 eigenvalues EBANDS = -2189.04921771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44492100 eV energy without entropy = -383.49716524 energy(sigma->0) = -383.46233575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6511211E-02 (-0.4861242E-02) number of electron 184.0000051 magnetization augmentation part 6.1527652 magnetization Broyden mixing: rms(total) = 0.55499E-01 rms(broyden)= 0.55365E-01 rms(prec ) = 0.65884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 2.3169 2.3169 1.0531 1.0531 0.9900 0.9900 0.5054 0.5054 0.3134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20493.89631187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79454930 PAW double counting = 18990.12207407 -18845.71973330 entropy T*S EENTRO = 0.04956667 eigenvalues EBANDS = -2183.49471163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43840979 eV energy without entropy = -383.48797646 energy(sigma->0) = -383.45493201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4426461E-03 (-0.8019725E-02) number of electron 184.0000051 magnetization augmentation part 6.1523914 magnetization Broyden mixing: rms(total) = 0.48587E-01 rms(broyden)= 0.48359E-01 rms(prec ) = 0.58649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 2.9548 2.6214 0.9839 0.9839 1.1259 1.1259 0.9746 0.4721 0.4721 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20504.33300193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94578299 PAW double counting = 18978.16278460 -18833.74159969 entropy T*S EENTRO = 0.05390810 eigenvalues EBANDS = -2173.23199819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43796714 eV energy without entropy = -383.49187524 energy(sigma->0) = -383.45593651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7945272E-04 (-0.1234234E-02) number of electron 184.0000051 magnetization augmentation part 6.1499293 magnetization Broyden mixing: rms(total) = 0.47983E-01 rms(broyden)= 0.47788E-01 rms(prec ) = 0.54179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 3.0147 2.6039 1.1082 1.1082 1.0693 1.0693 0.8681 0.5038 0.5038 0.3389 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20519.41033172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14191824 PAW double counting = 18952.06938890 -18807.62220477 entropy T*S EENTRO = 0.04859575 eigenvalues EBANDS = -2158.37156998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43804659 eV energy without entropy = -383.48664234 energy(sigma->0) = -383.45424518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4734930E-03 (-0.7087357E-03) number of electron 184.0000051 magnetization augmentation part 6.1497108 magnetization Broyden mixing: rms(total) = 0.17265E-01 rms(broyden)= 0.17146E-01 rms(prec ) = 0.22693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 3.3289 2.5178 1.0204 1.0204 1.1596 1.1596 1.0754 0.6260 0.4786 0.4786 0.3996 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20521.80286582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16642774 PAW double counting = 18949.91865725 -18805.47071597 entropy T*S EENTRO = 0.04897360 eigenvalues EBANDS = -2156.00515386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43852009 eV energy without entropy = -383.48749369 energy(sigma->0) = -383.45484462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8603540E-02 (-0.2816274E-03) number of electron 184.0000051 magnetization augmentation part 6.1489451 magnetization Broyden mixing: rms(total) = 0.17259E-01 rms(broyden)= 0.17244E-01 rms(prec ) = 0.21342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 3.7261 2.4706 1.5148 1.1139 1.1139 1.1479 1.1479 0.9017 0.6265 0.4902 0.4902 0.3820 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20528.26212357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22247728 PAW double counting = 18943.29853551 -18798.84730721 entropy T*S EENTRO = 0.04892862 eigenvalues EBANDS = -2149.61379125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44712363 eV energy without entropy = -383.49605225 energy(sigma->0) = -383.46343317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1017698E-01 (-0.3125522E-03) number of electron 184.0000051 magnetization augmentation part 6.1491382 magnetization Broyden mixing: rms(total) = 0.14729E-01 rms(broyden)= 0.14674E-01 rms(prec ) = 0.17138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 4.7082 2.4832 2.0228 1.0528 1.0528 1.1097 1.1097 1.1217 0.7666 0.7666 0.4978 0.4978 0.3840 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20534.61953424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26040674 PAW double counting = 18937.37896662 -18792.92453554 entropy T*S EENTRO = 0.04959335 eigenvalues EBANDS = -2143.30835453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45730060 eV energy without entropy = -383.50689396 energy(sigma->0) = -383.47383172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9000235E-02 (-0.2066964E-03) number of electron 184.0000051 magnetization augmentation part 6.1490401 magnetization Broyden mixing: rms(total) = 0.71956E-02 rms(broyden)= 0.71572E-02 rms(prec ) = 0.85674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 5.3764 2.5220 2.3641 1.2983 1.0197 1.0197 1.1056 1.1056 0.8864 0.7450 0.7450 0.4967 0.4967 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20540.11308458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28238557 PAW double counting = 18931.50139795 -18787.04317676 entropy T*S EENTRO = 0.04920793 eigenvalues EBANDS = -2137.84918793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46630084 eV energy without entropy = -383.51550877 energy(sigma->0) = -383.48270348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5480337E-02 (-0.8808370E-04) number of electron 184.0000051 magnetization augmentation part 6.1491548 magnetization Broyden mixing: rms(total) = 0.47679E-02 rms(broyden)= 0.47462E-02 rms(prec ) = 0.56162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 5.5256 2.5338 2.5338 1.4691 1.0500 1.0500 1.1270 1.1270 0.7970 0.7970 0.7399 0.7399 0.4977 0.4977 0.3806 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20541.80037447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28388049 PAW double counting = 18932.65527992 -18788.19751337 entropy T*S EENTRO = 0.04947243 eigenvalues EBANDS = -2136.16868314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47178118 eV energy without entropy = -383.52125360 energy(sigma->0) = -383.48827198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4123645E-02 (-0.1800262E-04) number of electron 184.0000051 magnetization augmentation part 6.1488171 magnetization Broyden mixing: rms(total) = 0.49752E-02 rms(broyden)= 0.49710E-02 rms(prec ) = 0.56748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 6.2663 2.9047 2.4197 1.5418 1.2762 1.2762 1.0278 1.0278 0.9828 0.9828 0.7670 0.7634 0.7634 0.4969 0.4969 0.3808 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20542.52285829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28145070 PAW double counting = 18936.92628496 -18792.46950337 entropy T*S EENTRO = 0.04953933 eigenvalues EBANDS = -2135.44697511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47590482 eV energy without entropy = -383.52544415 energy(sigma->0) = -383.49241793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4607376E-02 (-0.2544752E-04) number of electron 184.0000051 magnetization augmentation part 6.1488715 magnetization Broyden mixing: rms(total) = 0.20611E-02 rms(broyden)= 0.20480E-02 rms(prec ) = 0.25786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 7.1293 3.3235 2.2624 2.0268 1.2442 1.2442 1.0066 1.0066 1.1289 1.1289 0.8862 0.8862 0.7088 0.7088 0.4970 0.4970 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20543.47228609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27552652 PAW double counting = 18939.53323435 -18795.07602362 entropy T*S EENTRO = 0.04955685 eigenvalues EBANDS = -2134.49667718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48051220 eV energy without entropy = -383.53006905 energy(sigma->0) = -383.49703115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2852370E-02 (-0.1271357E-04) number of electron 184.0000051 magnetization augmentation part 6.1487783 magnetization Broyden mixing: rms(total) = 0.17111E-02 rms(broyden)= 0.17109E-02 rms(prec ) = 0.20105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 7.3598 3.4655 2.3242 1.8096 1.8096 1.0193 1.0193 1.1411 1.0156 1.0156 1.0036 1.0036 0.7217 0.7217 0.7293 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20543.97499910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27187789 PAW double counting = 18940.74823519 -18796.29101837 entropy T*S EENTRO = 0.04954248 eigenvalues EBANDS = -2133.99315964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48336457 eV energy without entropy = -383.53290704 energy(sigma->0) = -383.49987873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1125373E-02 (-0.3409422E-05) number of electron 184.0000051 magnetization augmentation part 6.1487308 magnetization Broyden mixing: rms(total) = 0.16999E-02 rms(broyden)= 0.16985E-02 rms(prec ) = 0.19657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 7.8852 4.2601 2.5020 2.5020 1.5255 1.4736 1.2822 1.2822 1.0067 1.0067 1.0363 0.9262 0.9262 0.8207 0.7221 0.7221 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.07866299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27047261 PAW double counting = 18941.03978074 -18796.58267096 entropy T*S EENTRO = 0.04953944 eigenvalues EBANDS = -2133.88910576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48448994 eV energy without entropy = -383.53402938 energy(sigma->0) = -383.50100309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1426564E-02 (-0.9118603E-05) number of electron 184.0000051 magnetization augmentation part 6.1486781 magnetization Broyden mixing: rms(total) = 0.13846E-02 rms(broyden)= 0.13754E-02 rms(prec ) = 0.15350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 8.1043 4.6549 2.6361 2.6361 1.7086 1.7086 1.0245 1.0245 1.1329 1.0470 1.0470 0.9723 0.9723 0.8801 0.8801 0.6976 0.6976 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.16294962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26695966 PAW double counting = 18940.66935091 -18796.21206841 entropy T*S EENTRO = 0.04938788 eigenvalues EBANDS = -2133.80275391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48591650 eV energy without entropy = -383.53530439 energy(sigma->0) = -383.50237913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2833565E-03 (-0.1078652E-05) number of electron 184.0000051 magnetization augmentation part 6.1486529 magnetization Broyden mixing: rms(total) = 0.10586E-02 rms(broyden)= 0.10583E-02 rms(prec ) = 0.11695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 8.1396 4.7709 2.7030 2.7030 1.7397 1.6326 1.0690 1.0690 1.0003 1.0003 1.0919 1.0919 1.0597 0.8821 0.8821 0.4969 0.4969 0.7169 0.7169 0.7082 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.18227449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26673872 PAW double counting = 18940.40403633 -18795.94664071 entropy T*S EENTRO = 0.04940864 eigenvalues EBANDS = -2133.78362533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48619986 eV energy without entropy = -383.53560850 energy(sigma->0) = -383.50266941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1265683E-03 (-0.7366465E-06) number of electron 184.0000051 magnetization augmentation part 6.1487104 magnetization Broyden mixing: rms(total) = 0.54129E-03 rms(broyden)= 0.53953E-03 rms(prec ) = 0.59974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5982 8.2733 5.2428 2.5777 2.5777 1.9597 1.9597 1.2523 1.0304 1.0304 1.0999 1.0999 0.9746 0.9746 0.9855 0.9855 0.8251 0.8251 0.7171 0.7171 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.18847760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26643374 PAW double counting = 18940.18168337 -18795.72420240 entropy T*S EENTRO = 0.04944407 eigenvalues EBANDS = -2133.77736459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48632643 eV energy without entropy = -383.53577050 energy(sigma->0) = -383.50280779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7709972E-04 (-0.2824656E-06) number of electron 184.0000051 magnetization augmentation part 6.1487058 magnetization Broyden mixing: rms(total) = 0.37208E-03 rms(broyden)= 0.36998E-03 rms(prec ) = 0.41552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6223 8.4208 5.4426 2.7699 2.6038 2.1991 2.1991 1.0419 1.0419 1.2057 1.2057 1.0952 1.0952 0.9638 0.9638 0.9140 0.9140 0.9630 0.8212 0.7123 0.7123 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.20438173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26651780 PAW double counting = 18940.58182624 -18796.12451993 entropy T*S EENTRO = 0.04947183 eigenvalues EBANDS = -2133.76147471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48640353 eV energy without entropy = -383.53587536 energy(sigma->0) = -383.50289414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9195009E-04 (-0.2959653E-06) number of electron 184.0000051 magnetization augmentation part 6.1486987 magnetization Broyden mixing: rms(total) = 0.29448E-03 rms(broyden)= 0.29401E-03 rms(prec ) = 0.32968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 8.5853 5.7996 3.2576 2.5839 1.6796 1.6796 1.7069 1.7069 1.1096 1.1096 1.1568 1.1568 1.0229 1.0229 0.9299 0.9299 0.9307 0.7792 0.7792 0.7143 0.7143 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.22418591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26666175 PAW double counting = 18940.34559175 -18795.88827145 entropy T*S EENTRO = 0.04947427 eigenvalues EBANDS = -2133.74192287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48649548 eV energy without entropy = -383.53596975 energy(sigma->0) = -383.50298690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3879479E-04 (-0.1662043E-06) number of electron 184.0000051 magnetization augmentation part 6.1486980 magnetization Broyden mixing: rms(total) = 0.17917E-03 rms(broyden)= 0.17889E-03 rms(prec ) = 0.20300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 8.5827 5.9678 3.3048 2.4220 2.0532 1.9729 1.9729 1.1520 1.1520 1.1966 1.1966 1.0555 1.0555 1.1106 1.1106 0.9209 0.9209 0.9159 0.8345 0.8345 0.7141 0.7141 0.4969 0.4969 0.3807 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.23013689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26657383 PAW double counting = 18940.16575430 -18795.70838837 entropy T*S EENTRO = 0.04946911 eigenvalues EBANDS = -2133.73596323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48653427 eV energy without entropy = -383.53600338 energy(sigma->0) = -383.50302398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2517512E-04 (-0.9537807E-07) number of electron 184.0000051 magnetization augmentation part 6.1486915 magnetization Broyden mixing: rms(total) = 0.66427E-04 rms(broyden)= 0.65537E-04 rms(prec ) = 0.77979E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6852 8.7616 6.3586 3.9360 2.5497 2.5497 1.7427 1.7427 1.3404 1.3404 1.2206 1.2206 1.1083 1.1083 1.0410 1.0410 1.0978 0.9250 0.9250 0.2758 0.4969 0.4969 0.3807 0.8395 0.7867 0.7867 0.7140 0.7140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.23879282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26670948 PAW double counting = 18940.25786805 -18795.80053537 entropy T*S EENTRO = 0.04946058 eigenvalues EBANDS = -2133.72742635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48655945 eV energy without entropy = -383.53602003 energy(sigma->0) = -383.50304631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1232729E-04 (-0.5631780E-07) number of electron 184.0000051 magnetization augmentation part 6.1486867 magnetization Broyden mixing: rms(total) = 0.76266E-04 rms(broyden)= 0.76177E-04 rms(prec ) = 0.83424E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 8.7665 6.5539 4.0476 2.5456 2.5456 2.1252 2.1252 1.3050 1.3050 1.2463 1.0584 1.0584 1.1084 1.1084 1.0916 1.0916 0.9531 0.9531 0.2758 0.4969 0.4969 0.3807 0.9092 0.9092 0.7154 0.7154 0.7888 0.7888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.24400057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26676121 PAW double counting = 18940.25385992 -18795.79654731 entropy T*S EENTRO = 0.04946100 eigenvalues EBANDS = -2133.72226300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48657178 eV energy without entropy = -383.53603278 energy(sigma->0) = -383.50305878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6798589E-05 (-0.2524668E-07) number of electron 184.0000051 magnetization augmentation part 6.1486867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14187.46445138 -Hartree energ DENC = -20544.24466348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26672659 PAW double counting = 18940.25729247 -18795.79997738 entropy T*S EENTRO = 0.04945954 eigenvalues EBANDS = -2133.72157330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48657857 eV energy without entropy = -383.53603812 energy(sigma->0) = -383.50306509 -------------------------------------------------------------------------------------------------------- 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 -57.5768 2 -57.4015 3 -57.9738 4 -57.6459 5 -57.5661 6 -58.0396 7 -93.0525 8 -93.5153 9 -93.0338 10 -92.7730 11 -92.7799 12 -93.1797 13 -93.5829 14 -93.1463 15 -92.8037 16 -92.8518 17 -79.3470 18 -79.6952 19 -80.4370 20 -80.2390 21 -79.5357 22 -79.8292 23 -80.5025 24 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0.031 -0.006 -3.081 1.334 -0.075 -0.157 0.036 -0.008 -0.017 0.004 0.100 -0.075 1.592 -0.001 -0.006 0.138 -0.003 0.006 0.199 -0.157 -0.001 1.588 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.006 0.001 1.602 0.006 -0.002 0.124 0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 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 5004.24014 3847.54058 5335.67095 624.85986 -448.73051 1345.52377 Hartree 6992.18077 5972.15923 7579.90594 530.58649 -379.88102 1304.38739 E(xc) -723.91015 -724.15733 -723.99139 0.26102 -0.30058 -0.09270 Local -13987.71143-11807.40214-14884.36033 -1149.09733 807.55106 -2652.55186 n-local -65.59953 -62.74208 -64.65689 -0.20582 -0.01815 -1.81427 augment 10.96817 10.14855 10.10036 -0.29712 1.43876 -0.02599 Kinetic 2746.89183 2741.32824 2723.06084 -6.11020 20.13435 4.71985 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1774528 -10.3622058 -11.5077711 -0.0030868 0.1939047 0.1462005 in kB -1.8117871 -1.8446768 -2.0486100 -0.0005495 0.0345189 0.0260266 external PRESSURE = -1.9016913 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 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0.306E-12 0.426E-13 -.597E-12 -.399E+02 0.595E+02 0.334E+02 0.146E-02 -.179E-02 0.170E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23839 10.56498 4.70996 0.022899 -0.015883 -0.002969 7.78834 7.95637 3.98787 0.002103 -0.033097 -0.001842 3.88565 9.14143 3.23025 -0.000838 -0.000909 -0.003955 19.58638 12.76159 7.47471 0.046340 0.016956 0.006979 16.71093 11.60199 7.53965 -0.037871 -0.030294 -0.041035 18.07596 15.49817 7.47267 -0.010236 0.001558 -0.025571 7.85046 9.81822 4.08615 0.067857 0.000989 -0.044879 4.83914 10.73121 3.49552 0.009065 -0.000932 0.036459 10.59899 10.81474 5.23483 -0.029126 -0.099453 -0.068243 13.25410 9.50619 5.21307 0.035638 0.035426 0.105390 11.02794 8.46359 7.09561 -0.023200 0.037581 -0.021746 18.40531 11.48427 6.77009 -0.006609 0.024015 0.007104 19.50870 14.49075 6.80042 -0.008467 0.038589 0.003359 19.29912 8.42818 6.71340 0.053883 -0.050642 -0.096904 17.35112 6.39637 5.65296 -0.120514 0.122043 -0.147200 17.18558 7.30775 8.56616 0.284023 0.002617 0.329048 8.21729 10.45212 2.60373 0.042302 0.017553 0.003205 9.05896 10.23004 5.13933 -0.080237 0.008742 0.003200 5.57249 11.25233 2.08249 -0.026863 0.007011 0.003677 3.78375 11.95088 3.91685 -0.031740 0.023962 -0.009154 18.28604 11.65186 5.12511 0.047263 0.056044 0.050361 19.00419 9.99120 7.12462 -0.024698 -0.017133 0.004729 19.40562 14.26417 5.14245 -0.035681 0.070809 -0.034778 20.93115 15.32483 7.03982 0.021332 -0.054700 -0.063803 11.63700 9.55271 5.85613 -0.046532 -0.046385 0.016207 10.14650 9.21452 8.37686 0.079243 0.069061 0.052847 13.87880 11.11457 5.27996 0.123130 0.069241 -0.044795 17.93794 7.38114 6.97819 0.002119 0.063890 0.062134 18.26106 7.69120 9.87278 -0.643766 -0.031379 -0.380280 18.38323 5.14202 5.07579 0.100637 -0.214562 0.138757 5.88823 9.99416 5.58669 -0.001193 0.014803 0.023081 6.47746 11.58278 5.06640 -0.016965 -0.000878 0.010655 7.46659 10.88897 2.14994 -0.012023 -0.029161 0.021992 7.63162 7.48923 4.97014 -0.018523 -0.000990 0.048114 8.73820 7.57192 3.58714 0.010817 0.003081 -0.017449 6.98542 7.62126 3.31431 -0.011672 -0.010544 -0.010878 3.09162 9.27206 2.47849 0.007810 -0.009459 0.005181 3.41572 8.79226 4.16382 0.004008 0.006133 -0.014944 4.55308 8.34022 2.87820 -0.012893 -0.000147 -0.003549 5.01042 11.71491 1.44135 -0.001982 0.015618 -0.026937 2.92755 11.70154 4.29634 0.004340 -0.002973 -0.005517 11.09255 11.21646 3.89316 0.026565 0.030876 -0.065769 10.56114 11.98561 6.14963 -0.012324 0.061831 0.070201 13.98966 8.47638 6.01171 0.015563 -0.019978 -0.007822 13.32319 9.14644 3.77105 -0.039309 -0.057354 -0.094868 10.08664 7.48299 6.48654 -0.016567 -0.024781 -0.004966 12.21345 7.77738 7.67795 0.007654 -0.001437 0.020501 9.20060 9.54807 8.20571 -0.020765 -0.016681 -0.020623 10.62328 9.83513 9.03121 -0.029347 -0.064226 -0.056270 14.61457 11.39529 4.63401 -0.016045 -0.032556 -0.075546 14.03382 11.56196 6.17881 -0.039178 0.030458 0.117952 19.45542 12.78520 8.57002 0.026198 0.019130 0.005207 20.61007 12.39551 7.28746 0.048610 -0.009381 0.007360 18.68113 12.48375 4.78348 -0.041765 -0.063749 0.043157 16.69849 11.42069 8.62481 0.069210 0.003315 -0.026586 16.08717 10.83364 7.06158 -0.131911 -0.016871 0.027062 16.25427 12.58488 7.34725 -0.018858 -0.003072 0.000660 18.04900 16.50669 7.03050 0.010796 -0.007939 0.010578 18.13570 15.61053 8.56789 0.026048 -0.004256 -0.038493 17.11149 15.01705 7.24905 0.014190 -0.012545 -0.009081 19.61712 15.02022 4.56917 -0.011824 -0.066960 0.060516 20.93838 16.02205 7.70942 0.002541 0.089811 0.086568 19.63920 8.32594 5.25667 -0.005393 -0.003678 0.065124 20.47657 8.02053 7.53328 -0.014089 -0.016240 -0.003396 16.09297 5.76704 6.14442 -0.004232 -0.014909 0.026911 17.10045 7.25761 4.45922 0.011306 -0.016361 0.042293 16.06826 8.29116 8.68293 0.000068 -0.014563 -0.030950 16.68705 5.91140 8.75488 0.001089 0.054922 -0.026102 18.44028 8.66024 10.09870 0.064661 0.220752 0.074193 19.05962 7.11364 10.07951 0.347771 -0.229489 0.079456 19.12294 5.36516 4.41480 0.015492 0.006281 -0.021789 18.66986 4.37873 5.69204 -0.049338 0.123451 -0.121528 ----------------------------------------------------------------------------------- total drift: 0.037880 -0.058949 0.005364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4865785745 eV energy without entropy= -383.5360381171 energy(sigma->0) = -383.50306509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.506 0.017 2.196 3 0.671 1.504 0.017 2.192 4 0.672 1.497 0.013 2.182 5 0.673 1.507 0.017 2.197 6 0.671 1.502 0.017 2.191 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.950 9 0.678 0.964 0.268 1.910 10 0.680 0.987 0.240 1.907 11 0.679 0.981 0.234 1.894 12 0.666 0.963 0.336 1.965 13 0.672 0.959 0.318 1.949 14 0.673 0.964 0.274 1.911 15 0.679 0.983 0.238 1.900 16 0.679 0.973 0.232 1.884 17 1.243 2.951 0.010 4.204 18 1.235 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.978 0.005 4.217 23 1.242 2.951 0.010 4.203 24 1.245 2.946 0.011 4.201 25 0.974 2.195 0.006 3.175 26 0.964 2.231 0.014 3.209 27 0.967 2.233 0.014 3.214 28 0.975 2.196 0.006 3.177 29 0.961 2.244 0.014 3.219 30 0.965 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 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 0.151 0.001 0.000 0.152 69 0.163 0.004 0.000 0.167 70 0.164 0.004 0.000 0.168 71 0.161 0.004 0.000 0.165 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.78 3.03 91.93 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 716.147 User time (sec): 642.531 System time (sec): 73.616 Elapsed time (sec): 718.885 Maximum memory used (kb): 1304904. Average memory used (kb): N/A Minor page faults: 384426 Major page faults: 0 Voluntary context switches: 12674