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 10:35:20 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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.136 0.455 0.226- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87 5 0.559 0.581 0.512- 57 1.10 56 1.10 55 1.11 12 1.85 6 0.596 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.268 0.489 0.283- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.168 0.535 0.244- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.358 0.539 0.359- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.444 0.472 0.346- 44 1.48 45 1.51 27 1.73 25 1.74 11 0.374 0.421 0.483- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.612 0.577 0.448- 22 1.65 21 1.65 5 1.85 4 1.87 13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.571 0.322 0.365- 66 1.48 65 1.49 30 1.74 28 1.77 16 0.567 0.366 0.561- 68 1.49 67 1.50 29 1.70 28 1.77 17 0.281 0.520 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.355- 9 1.65 7 1.65 19 0.192 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.595 0.273- 41 0.97 8 1.67 21 0.599 0.586 0.342- 54 0.97 12 1.65 22 0.631 0.501 0.465- 14 1.64 12 1.65 23 0.640 0.715 0.332- 61 0.97 13 1.68 24 0.692 0.771 0.455- 62 0.98 13 1.67 25 0.392 0.474 0.397- 10 1.74 9 1.75 11 1.75 26 0.345 0.459 0.569- 49 1.02 48 1.02 11 1.73 27 0.455 0.557 0.334- 50 1.03 51 1.03 10 1.73 28 0.591 0.371 0.454- 14 1.74 16 1.77 15 1.77 29 0.602 0.386 0.647- 69 1.03 70 1.04 16 1.70 30 0.606 0.258 0.327- 72 1.01 71 1.02 15 1.74 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.154- 17 0.98 34 0.261 0.373 0.343- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.240 0.380 0.232- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.121 0.438 0.288- 3 1.10 39 0.158 0.415 0.203- 3 1.10 40 0.173 0.585 0.107- 19 0.97 41 0.104 0.582 0.299- 20 0.97 42 0.374 0.559 0.269- 9 1.48 43 0.359 0.598 0.422- 9 1.50 44 0.473 0.432 0.404- 10 1.48 45 0.446 0.442 0.254- 10 1.51 46 0.342 0.371 0.446- 11 1.49 47 0.413 0.388 0.523- 11 1.50 48 0.313 0.476 0.558- 26 1.02 49 0.360 0.491 0.613- 26 1.02 50 0.487 0.564 0.312- 27 1.03 51 0.450 0.584 0.392- 27 1.03 52 0.647 0.643 0.560- 4 1.10 53 0.688 0.627 0.478- 4 1.11 54 0.613 0.624 0.311- 21 0.97 55 0.563 0.582 0.585- 5 1.11 56 0.543 0.535 0.490- 5 1.10 57 0.539 0.624 0.491- 5 1.10 58 0.595 0.827 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.752 0.472- 6 1.10 61 0.647 0.752 0.292- 23 0.97 62 0.692 0.804 0.503- 24 0.98 63 0.648 0.417 0.340- 14 1.49 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.563 0.364 0.286- 15 1.48 67 0.529 0.415 0.569- 16 1.50 68 0.550 0.297 0.572- 16 1.49 69 0.608 0.435 0.663- 29 1.03 70 0.629 0.356 0.661- 29 1.04 71 0.630 0.269 0.283- 30 1.02 72 0.615 0.219 0.366- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.214499630 0.526995860 0.323692530 0.266320400 0.396050840 0.277078770 0.136408950 0.455457680 0.225951400 0.652861850 0.640924650 0.487876320 0.559188060 0.581284230 0.511618520 0.596419360 0.775980710 0.487006500 0.268203780 0.489367380 0.282863420 0.167817790 0.535169620 0.243739480 0.358488550 0.539447950 0.358517470 0.443855670 0.472491320 0.346109490 0.373556180 0.421146810 0.482766480 0.611841370 0.577206170 0.447820660 0.645278930 0.727077200 0.441916250 0.637678390 0.422326360 0.436871410 0.571254520 0.321630040 0.365064190 0.566983210 0.366297100 0.561217320 0.280814990 0.519558670 0.183341060 0.306789200 0.512119880 0.354978880 0.191754820 0.562294900 0.149433870 0.132222520 0.595344840 0.273369530 0.599152440 0.586219370 0.341580870 0.630826380 0.501024400 0.465164420 0.639704340 0.715443670 0.331854290 0.691989510 0.771486230 0.455261720 0.391815720 0.474000850 0.397272010 0.344875610 0.459440740 0.569231820 0.455291700 0.556747880 0.334433980 0.591435310 0.371295390 0.454269980 0.601713580 0.385707170 0.646775540 0.605720320 0.257911230 0.327135140 0.203136770 0.498945280 0.382755490 0.222842180 0.577738830 0.347470060 0.256034920 0.542653710 0.153633630 0.260775580 0.372626950 0.342542710 0.297911700 0.376696430 0.250037620 0.239540330 0.379710590 0.231826180 0.109907910 0.462132170 0.176106570 0.120714940 0.438454840 0.288267600 0.158185510 0.414830010 0.202651400 0.172839450 0.585033890 0.106879530 0.104006870 0.581656430 0.298722460 0.374460080 0.559230030 0.269306980 0.358844960 0.597561920 0.421570130 0.473332150 0.431885880 0.403692790 0.446103260 0.441757750 0.253981100 0.341917250 0.370730170 0.445809440 0.413491300 0.387871580 0.522620560 0.313173570 0.476168340 0.558189560 0.360349380 0.490707510 0.612861880 0.487181860 0.564410020 0.311942960 0.449788130 0.584120140 0.391762610 0.646602130 0.642503550 0.560389280 0.688304660 0.627198130 0.477703550 0.613281800 0.623761120 0.311330510 0.562519670 0.582268340 0.585364580 0.542771530 0.534555970 0.490368090 0.538760320 0.624092080 0.490702750 0.595254330 0.826637670 0.457755340 0.598302160 0.782153740 0.559955030 0.564148460 0.752080240 0.472172160 0.647183770 0.752056860 0.292030600 0.692111780 0.804337200 0.503294520 0.648174490 0.417284950 0.339981950 0.676656410 0.401016480 0.491502020 0.529744960 0.289402020 0.399580320 0.563449660 0.364496620 0.286201680 0.529029140 0.414888700 0.569006190 0.549736330 0.296892920 0.571923910 0.607775720 0.434862030 0.663270370 0.629312610 0.356292950 0.661272690 0.630360920 0.268940460 0.282784490 0.614895760 0.219209180 0.366373510 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) 0.21449963 0.52699586 0.32369253 0.26632040 0.39605084 0.27707877 0.13640895 0.45545768 0.22595140 0.65286185 0.64092465 0.48787632 0.55918806 0.58128423 0.51161852 0.59641936 0.77598071 0.48700650 0.26820378 0.48936738 0.28286342 0.16781779 0.53516962 0.24373948 0.35848855 0.53944795 0.35851747 0.44385567 0.47249132 0.34610949 0.37355618 0.42114681 0.48276648 0.61184137 0.57720617 0.44782066 0.64527893 0.72707720 0.44191625 0.63767839 0.42232636 0.43687141 0.57125452 0.32163004 0.36506419 0.56698321 0.36629710 0.56121732 0.28081499 0.51955867 0.18334106 0.30678920 0.51211988 0.35497888 0.19175482 0.56229490 0.14943387 0.13222252 0.59534484 0.27336953 0.59915244 0.58621937 0.34158087 0.63082638 0.50102440 0.46516442 0.63970434 0.71544367 0.33185429 0.69198951 0.77148623 0.45526172 0.39181572 0.47400085 0.39727201 0.34487561 0.45944074 0.56923182 0.45529170 0.55674788 0.33443398 0.59143531 0.37129539 0.45426998 0.60171358 0.38570717 0.64677554 0.60572032 0.25791123 0.32713514 0.20313677 0.49894528 0.38275549 0.22284218 0.57773883 0.34747006 0.25603492 0.54265371 0.15363363 0.26077558 0.37262695 0.34254271 0.29791170 0.37669643 0.25003762 0.23954033 0.37971059 0.23182618 0.10990791 0.46213217 0.17610657 0.12071494 0.43845484 0.28826760 0.15818551 0.41483001 0.20265140 0.17283945 0.58503389 0.10687953 0.10400687 0.58165643 0.29872246 0.37446008 0.55923003 0.26930698 0.35884496 0.59756192 0.42157013 0.47333215 0.43188588 0.40369279 0.44610326 0.44175775 0.25398110 0.34191725 0.37073017 0.44580944 0.41349130 0.38787158 0.52262056 0.31317357 0.47616834 0.55818956 0.36034938 0.49070751 0.61286188 0.48718186 0.56441002 0.31194296 0.44978813 0.58412014 0.39176261 0.64660213 0.64250355 0.56038928 0.68830466 0.62719813 0.47770355 0.61328180 0.62376112 0.31133051 0.56251967 0.58226834 0.58536458 0.54277153 0.53455597 0.49036809 0.53876032 0.62409208 0.49070275 0.59525433 0.82663767 0.45775534 0.59830216 0.78215374 0.55995503 0.56414846 0.75208024 0.47217216 0.64718377 0.75205686 0.29203060 0.69211178 0.80433720 0.50329452 0.64817449 0.41728495 0.33998195 0.67665641 0.40101648 0.49150202 0.52974496 0.28940202 0.39958032 0.56344966 0.36449662 0.28620168 0.52902914 0.41488870 0.56900619 0.54973633 0.29689292 0.57192391 0.60777572 0.43486203 0.66327037 0.62931261 0.35629295 0.66127269 0.63036092 0.26894046 0.28278449 0.61489576 0.21920918 0.36637351 position of ions in cartesian coordinates (Angst): 6.43498890 10.53991720 4.85538795 7.98961200 7.92101680 4.15618155 4.09226850 9.10915360 3.38927100 19.58585550 12.81849300 7.31814480 16.77564180 11.62568460 7.67427780 17.89258080 15.51961420 7.30509750 8.04611340 9.78734760 4.24295130 5.03453370 10.70339240 3.65609220 10.75465650 10.78895900 5.37776205 13.31567010 9.44982640 5.19164235 11.20668540 8.42293620 7.24149720 18.35524110 11.54412340 6.71730990 19.35836790 14.54154400 6.62874375 19.13035170 8.44652720 6.55307115 17.13763560 6.43260080 5.47596285 17.00949630 7.32594200 8.41825980 8.42444970 10.39117340 2.75011590 9.20367600 10.24239760 5.32468320 5.75264460 11.24589800 2.24150805 3.96667560 11.90689680 4.10054295 17.97457320 11.72438740 5.12371305 18.92479140 10.02048800 6.97746630 19.19113020 14.30887340 4.97781435 20.75968530 15.42972460 6.82892580 11.75447160 9.48001700 5.95908015 10.34626830 9.18881480 8.53847730 13.65875100 11.13495760 5.01650970 17.74305930 7.42590780 6.81404970 18.05140740 7.71414340 9.70163310 18.17160960 5.15822460 4.90702710 6.09410310 9.97890560 5.74133235 6.68526540 11.55477660 5.21205090 7.68104760 10.85307420 2.30450445 7.82326740 7.45253900 5.13814065 8.93735100 7.53392860 3.75056430 7.18620990 7.59421180 3.47739270 3.29723730 9.24264340 2.64159855 3.62144820 8.76909680 4.32401400 4.74556530 8.29660020 3.03977100 5.18518350 11.70067780 1.60319295 3.12020610 11.63312860 4.48083690 11.23380240 11.18460060 4.03960470 10.76534880 11.95123840 6.32355195 14.19996450 8.63771760 6.05539185 13.38309780 8.83515500 3.80971650 10.25751750 7.41460340 6.68714160 12.40473900 7.75743160 7.83930840 9.39520710 9.52336680 8.37284340 10.81048140 9.81415020 9.19292820 14.61545580 11.28820040 4.67914440 13.49364390 11.68240280 5.87643915 19.39806390 12.85007100 8.40583920 20.64913980 12.54396260 7.16555325 18.39845400 12.47522240 4.66995765 16.87559010 11.64536680 8.78046870 16.28314590 10.69111940 7.35552135 16.16280960 12.48184160 7.36054125 17.85762990 16.53275340 6.86633010 17.94906480 15.64307480 8.39932545 16.92445380 15.04160480 7.08258240 19.41551310 15.04113720 4.38045900 20.76335340 16.08674400 7.54941780 19.44523470 8.34569900 5.09972925 20.29969230 8.02032960 7.37253030 15.89234880 5.78804040 5.99370480 16.90348980 7.28993240 4.29302520 15.87087420 8.29777400 8.53509285 16.49208990 5.93785840 8.57885865 18.23327160 8.69724060 9.94905555 18.87937830 7.12585900 9.91909035 18.91082760 5.37880920 4.24176735 18.44687280 4.38418360 5.49560265 -------------------------------------------------------------------------------------------------------- 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 2382 Maximum index for augmentation-charges 1424 (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) : 0.1445635E+04 (-0.4421764E+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 = 14563.14315749 -Hartree energ DENC = -20082.48709303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85840462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04190527 eigenvalues EBANDS = -1104.77130601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1445.63502052 eV energy without entropy = 1445.59311525 energy(sigma->0) = 1445.62105210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215557E+04 (-0.1138932E+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 = 14563.14315749 -Hartree energ DENC = -20082.48709303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85840462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05992816 eigenvalues EBANDS = -2320.34664822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.07770120 eV energy without entropy = 230.01777304 energy(sigma->0) = 230.05772514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5941943E+03 (-0.5910580E+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 = 14563.14315749 -Hartree energ DENC = -20082.48709303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85840462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02464178 eigenvalues EBANDS = -2914.50565566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.11659261 eV energy without entropy = -364.14123440 energy(sigma->0) = -364.12480654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6877905E+02 (-0.6851995E+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 = 14563.14315749 -Hartree energ DENC = -20082.48709303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85840462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02711292 eigenvalues EBANDS = -2983.28717869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.89564451 eV energy without entropy = -432.92275743 energy(sigma->0) = -432.90468215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1561270E+01 (-0.1558422E+01) number of electron 184.0000004 magnetization augmentation part 8.2716035 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20082.48709303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85840462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02739105 eigenvalues EBANDS = -2984.84872658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45691427 eV energy without entropy = -434.48430532 energy(sigma->0) = -434.46604462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4578875E+02 (-0.1492423E+02) number of electron 184.0000008 magnetization augmentation part 6.3718507 magnetization Broyden mixing: rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20510.96985770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11896960 PAW double counting = 10130.72011213 -9985.22218751 entropy T*S EENTRO = 0.03253636 eigenvalues EBANDS = -2530.73259811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.66816214 eV energy without entropy = -388.70069851 energy(sigma->0) = -388.67900760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3458213E+01 (-0.1294106E+01) number of electron 184.0000009 magnetization augmentation part 6.0844665 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20652.66438724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26142110 PAW double counting = 15030.01160515 -14885.21959015 entropy T*S EENTRO = 0.01859111 eigenvalues EBANDS = -2393.00245250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.20994945 eV energy without entropy = -385.22854056 energy(sigma->0) = -385.21614649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1470303E+01 (-0.1895211E+00) number of electron 184.0000007 magnetization augmentation part 6.1772187 magnetization Broyden mixing: rms(total) = 0.42853E+00 rms(broyden)= 0.42847E+00 rms(prec ) = 0.44791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.2720 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20726.56197362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26592613 PAW double counting = 17259.89345899 -17115.31397380 entropy T*S EENTRO = 0.03609839 eigenvalues EBANDS = -2321.44404585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73964668 eV energy without entropy = -383.77574507 energy(sigma->0) = -383.75167947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5421345E+00 (-0.1283180E+00) number of electron 184.0000008 magnetization augmentation part 6.1526956 magnetization Broyden mixing: rms(total) = 0.10165E+00 rms(broyden)= 0.10153E+00 rms(prec ) = 0.12171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.3239 1.0517 1.0517 0.8940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20809.93585482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39643335 PAW double counting = 18929.38001999 -18785.09718506 entropy T*S EENTRO = 0.01684585 eigenvalues EBANDS = -2241.34263453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19751214 eV energy without entropy = -383.21435799 energy(sigma->0) = -383.20312742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6373053E-01 (-0.1064275E-01) number of electron 184.0000008 magnetization augmentation part 6.1401416 magnetization Broyden mixing: rms(total) = 0.86405E-01 rms(broyden)= 0.86364E-01 rms(prec ) = 0.10330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.2784 1.2350 0.9325 1.0105 1.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20829.72398958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96245363 PAW double counting = 19024.80431116 -18880.50003140 entropy T*S EENTRO = 0.03185455 eigenvalues EBANDS = -2222.09324304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13378161 eV energy without entropy = -383.16563616 energy(sigma->0) = -383.14439979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3324351E-01 (-0.1494818E-01) number of electron 184.0000007 magnetization augmentation part 6.1386106 magnetization Broyden mixing: rms(total) = 0.83412E-01 rms(broyden)= 0.83253E-01 rms(prec ) = 0.98554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 2.0965 1.8248 1.0684 1.0684 0.7191 0.7191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20843.85490478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17022705 PAW double counting = 19011.24697091 -18866.87797934 entropy T*S EENTRO = 0.04052030 eigenvalues EBANDS = -2208.21023533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10053811 eV energy without entropy = -383.14105841 energy(sigma->0) = -383.11404487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2191516E-01 (-0.1606808E-01) number of electron 184.0000008 magnetization augmentation part 6.1397349 magnetization Broyden mixing: rms(total) = 0.48185E-01 rms(broyden)= 0.47961E-01 rms(prec ) = 0.62563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 2.2886 2.2886 1.1088 1.1088 0.8251 0.6159 0.6159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20857.71942369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40303167 PAW double counting = 18996.41349441 -18852.00420437 entropy T*S EENTRO = 0.04571551 eigenvalues EBANDS = -2194.60209956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07862295 eV energy without entropy = -383.12433846 energy(sigma->0) = -383.09386145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1350426E-01 (-0.4137488E-02) number of electron 184.0000008 magnetization augmentation part 6.1350655 magnetization Broyden mixing: rms(total) = 0.45909E-01 rms(broyden)= 0.45775E-01 rms(prec ) = 0.56528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.6269 2.6269 1.1254 1.1254 0.9380 0.8278 0.8278 0.4107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20873.43682684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67115429 PAW double counting = 18994.02484581 -18849.58164429 entropy T*S EENTRO = 0.04264695 eigenvalues EBANDS = -2179.17015768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06511868 eV energy without entropy = -383.10776564 energy(sigma->0) = -383.07933433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5392441E-02 (-0.2137792E-02) number of electron 184.0000008 magnetization augmentation part 6.1333064 magnetization Broyden mixing: rms(total) = 0.22022E-01 rms(broyden)= 0.22004E-01 rms(prec ) = 0.29777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 3.0423 2.5714 1.1691 1.1691 0.9516 0.9516 0.9486 0.7500 0.4360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20889.53657507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91517201 PAW double counting = 18987.06953594 -18842.60201684 entropy T*S EENTRO = 0.04371990 eigenvalues EBANDS = -2163.33442526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05972624 eV energy without entropy = -383.10344614 energy(sigma->0) = -383.07429954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9201189E-02 (-0.7025428E-03) number of electron 184.0000008 magnetization augmentation part 6.1319460 magnetization Broyden mixing: rms(total) = 0.16315E-01 rms(broyden)= 0.16310E-01 rms(prec ) = 0.21608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 3.6403 2.5096 1.4343 1.3765 0.8747 0.8747 1.0724 0.8887 0.8887 0.4245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20900.72023093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01112624 PAW double counting = 18959.12720140 -18814.64848465 entropy T*S EENTRO = 0.04427314 eigenvalues EBANDS = -2152.26767572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06892743 eV energy without entropy = -383.11320057 energy(sigma->0) = -383.08368514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1153125E-01 (-0.5499411E-03) number of electron 184.0000008 magnetization augmentation part 6.1320659 magnetization Broyden mixing: rms(total) = 0.16133E-01 rms(broyden)= 0.16064E-01 rms(prec ) = 0.19296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 4.2747 2.3633 2.3633 0.9734 0.9734 1.1444 1.1444 0.9658 0.7368 0.7368 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20910.70910109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08576627 PAW double counting = 18941.85537200 -18797.37062055 entropy T*S EENTRO = 0.04647477 eigenvalues EBANDS = -2142.37321315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08045868 eV energy without entropy = -383.12693344 energy(sigma->0) = -383.09595026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7550171E-02 (-0.2339387E-03) number of electron 184.0000008 magnetization augmentation part 6.1320878 magnetization Broyden mixing: rms(total) = 0.10954E-01 rms(broyden)= 0.10944E-01 rms(prec ) = 0.12783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 4.5013 2.4056 2.4056 1.0330 1.0330 1.1376 1.1376 0.9928 0.7545 0.7545 0.4240 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20915.90514497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11811214 PAW double counting = 18939.80761471 -18795.32236604 entropy T*S EENTRO = 0.04772472 eigenvalues EBANDS = -2137.21881249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08800885 eV energy without entropy = -383.13573357 energy(sigma->0) = -383.10391709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4443158E-02 (-0.7061795E-04) number of electron 184.0000008 magnetization augmentation part 6.1319471 magnetization Broyden mixing: rms(total) = 0.76734E-02 rms(broyden)= 0.76618E-02 rms(prec ) = 0.92502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 4.8373 2.4703 2.4703 1.0553 1.0553 1.0967 1.0967 0.9767 0.7178 0.7178 0.7070 0.7070 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20917.39714674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12042405 PAW double counting = 18941.66939360 -18797.18371124 entropy T*S EENTRO = 0.04853178 eigenvalues EBANDS = -2135.73480653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09245200 eV energy without entropy = -383.14098378 energy(sigma->0) = -383.10862926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3782957E-02 (-0.2255399E-04) number of electron 184.0000008 magnetization augmentation part 6.1319201 magnetization Broyden mixing: rms(total) = 0.73784E-02 rms(broyden)= 0.73733E-02 rms(prec ) = 0.89306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 4.8658 2.4704 2.4704 1.0307 1.0307 1.1004 1.1004 0.9877 0.7848 0.7848 0.7120 0.7120 0.4222 0.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20918.68737080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12276818 PAW double counting = 18945.28992772 -18800.80363235 entropy T*S EENTRO = 0.04981083 eigenvalues EBANDS = -2134.45260161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09623496 eV energy without entropy = -383.14604579 energy(sigma->0) = -383.11283857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1966690E-02 (-0.2050195E-04) number of electron 184.0000008 magnetization augmentation part 6.1319002 magnetization Broyden mixing: rms(total) = 0.77381E-02 rms(broyden)= 0.77344E-02 rms(prec ) = 0.93537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 4.8778 2.4831 2.4831 0.8658 1.1030 1.1030 1.0077 1.0317 1.0317 0.9179 0.9179 0.7129 0.7129 0.4230 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20918.99400856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11999265 PAW double counting = 18946.86620900 -18802.37956769 entropy T*S EENTRO = 0.05075903 eigenvalues EBANDS = -2134.14644917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09820165 eV energy without entropy = -383.14896068 energy(sigma->0) = -383.11512133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3080856E-03 (-0.6255800E-05) number of electron 184.0000008 magnetization augmentation part 6.1319674 magnetization Broyden mixing: rms(total) = 0.79704E-02 rms(broyden)= 0.79699E-02 rms(prec ) = 0.94986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 4.9535 2.4880 2.4880 1.4579 1.1074 1.1074 1.1161 1.1161 1.0372 0.9331 0.9331 0.6947 0.6947 0.4225 0.5210 0.5210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20919.00997107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12113025 PAW double counting = 18947.09707261 -18802.61039781 entropy T*S EENTRO = 0.05025219 eigenvalues EBANDS = -2134.13084282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09789356 eV energy without entropy = -383.14814575 energy(sigma->0) = -383.11464429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4890992E-03 (-0.1072926E-04) number of electron 184.0000008 magnetization augmentation part 6.1319989 magnetization Broyden mixing: rms(total) = 0.85506E-02 rms(broyden)= 0.85479E-02 rms(prec ) = 0.10060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 5.7884 2.9488 2.7268 2.3271 1.6477 1.3281 1.3281 1.0380 1.0380 0.8200 0.8200 0.8702 0.8702 0.4228 0.7457 0.6416 0.6416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20919.21963650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12163463 PAW double counting = 18947.51002158 -18803.02322561 entropy T*S EENTRO = 0.04959500 eigenvalues EBANDS = -2133.92163484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09838266 eV energy without entropy = -383.14797766 energy(sigma->0) = -383.11491433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.5935957E-02 (-0.1424987E-03) number of electron 184.0000008 magnetization augmentation part 6.1317459 magnetization Broyden mixing: rms(total) = 0.46649E-02 rms(broyden)= 0.46153E-02 rms(prec ) = 0.52172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 6.2890 3.3552 2.8953 2.3313 1.8790 1.1948 1.1948 1.0953 1.0953 0.8595 0.8595 0.8112 0.8112 0.8350 0.8350 0.4228 0.6086 0.6086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20920.97803887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12024600 PAW double counting = 18954.64196246 -18810.15390232 entropy T*S EENTRO = 0.04526789 eigenvalues EBANDS = -2132.16471687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10431862 eV energy without entropy = -383.14958651 energy(sigma->0) = -383.11940792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1799380E-02 (-0.1031813E-03) number of electron 184.0000008 magnetization augmentation part 6.1315729 magnetization Broyden mixing: rms(total) = 0.52870E-02 rms(broyden)= 0.52755E-02 rms(prec ) = 0.58678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 6.3725 3.5493 2.8940 2.2742 1.9204 1.2179 1.2179 1.0780 1.0780 0.9027 0.9027 0.8097 0.8097 0.9100 0.7704 0.6263 0.6263 0.4228 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.45521216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11948212 PAW double counting = 18954.48761665 -18809.99891463 entropy T*S EENTRO = 0.04362861 eigenvalues EBANDS = -2131.68758167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10611800 eV energy without entropy = -383.14974661 energy(sigma->0) = -383.12066087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.9610590E-03 (-0.2283281E-04) number of electron 184.0000008 magnetization augmentation part 6.1316420 magnetization Broyden mixing: rms(total) = 0.55834E-02 rms(broyden)= 0.55791E-02 rms(prec ) = 0.59664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 6.4038 3.7361 2.8760 2.3051 1.7415 1.0453 1.0453 1.2294 1.2294 1.0523 1.0523 0.8176 0.8176 0.8455 0.8455 0.6288 0.6288 0.4228 0.4517 0.4517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.56773926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11833341 PAW double counting = 18953.99999154 -18809.51115997 entropy T*S EENTRO = 0.04284318 eigenvalues EBANDS = -2131.57421103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10707906 eV energy without entropy = -383.14992224 energy(sigma->0) = -383.12136012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4417394E-03 (-0.9125163E-05) number of electron 184.0000008 magnetization augmentation part 6.1316511 magnetization Broyden mixing: rms(total) = 0.46799E-02 rms(broyden)= 0.46761E-02 rms(prec ) = 0.50841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 6.4678 4.3427 2.9342 2.3160 1.6079 1.6079 1.7631 1.2160 1.2160 1.0171 1.0171 0.7190 0.7190 0.8581 0.8581 0.7814 0.7814 0.6487 0.6487 0.4228 0.5401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.65263273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11852326 PAW double counting = 18952.85177809 -18808.36278004 entropy T*S EENTRO = 0.04186996 eigenvalues EBANDS = -2131.48914243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10752080 eV energy without entropy = -383.14939076 energy(sigma->0) = -383.12147745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.2301468E-02 (-0.1062840E-03) number of electron 184.0000008 magnetization augmentation part 6.1318010 magnetization Broyden mixing: rms(total) = 0.60566E-02 rms(broyden)= 0.60490E-02 rms(prec ) = 0.65795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 6.4659 4.3072 2.9402 2.3164 1.6144 1.6144 1.7621 1.2148 1.2148 1.0160 1.0160 0.8615 0.8615 0.7199 0.7199 0.7723 0.7723 0.6492 0.6492 0.4228 0.5488 0.0664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.89141092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11582053 PAW double counting = 18952.41426297 -18807.92515559 entropy T*S EENTRO = 0.03954468 eigenvalues EBANDS = -2131.24774701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10982227 eV energy without entropy = -383.14936695 energy(sigma->0) = -383.12300383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7245428E-04 (-0.4390483E-04) number of electron 184.0000008 magnetization augmentation part 6.1317632 magnetization Broyden mixing: rms(total) = 0.64575E-02 rms(broyden)= 0.64565E-02 rms(prec ) = 0.69755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 6.4704 4.3012 2.9412 2.3211 1.6244 1.6244 1.7527 1.2168 1.2168 1.0163 1.0163 0.8628 0.8628 0.7240 0.7240 0.7734 0.7734 0.6494 0.6494 0.4228 0.5370 0.1988 0.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.87356031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11526725 PAW double counting = 18952.35963193 -18807.87047519 entropy T*S EENTRO = 0.03996007 eigenvalues EBANDS = -2131.26558155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10989472 eV energy without entropy = -383.14985479 energy(sigma->0) = -383.12321475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1344117E-04 (-0.4094751E-05) number of electron 184.0000008 magnetization augmentation part 6.1317134 magnetization Broyden mixing: rms(total) = 0.59088E-02 rms(broyden)= 0.59087E-02 rms(prec ) = 0.64393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 6.5185 4.3330 3.0033 2.2795 1.7269 1.7269 1.6226 0.6974 1.3075 1.3075 1.0031 1.0031 0.7854 0.7854 0.8956 0.8956 0.7795 0.7795 0.6438 0.6438 0.4228 0.4906 0.4171 0.4171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.87589912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11530496 PAW double counting = 18952.41261602 -18807.92346436 entropy T*S EENTRO = 0.03999722 eigenvalues EBANDS = -2131.26329909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10988128 eV energy without entropy = -383.14987850 energy(sigma->0) = -383.12321369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9229092E-03 (-0.3426606E-05) number of electron 184.0000008 magnetization augmentation part 6.1317928 magnetization Broyden mixing: rms(total) = 0.55896E-02 rms(broyden)= 0.55892E-02 rms(prec ) = 0.61672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 6.9517 3.2970 3.3551 1.8270 2.3919 2.3919 1.6324 1.6324 1.0885 1.0885 1.1771 0.9349 0.9349 1.0104 1.0104 0.8358 0.8358 0.6849 0.6849 0.6867 0.6867 0.4228 0.5786 0.5786 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20921.93336424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11261164 PAW double counting = 18952.71990472 -18808.23063157 entropy T*S EENTRO = 0.04004123 eigenvalues EBANDS = -2131.20422905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11080419 eV energy without entropy = -383.15084542 energy(sigma->0) = -383.12415127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.2401191E-02 (-0.2100341E-03) number of electron 184.0000008 magnetization augmentation part 6.1315563 magnetization Broyden mixing: rms(total) = 0.39300E-02 rms(broyden)= 0.39018E-02 rms(prec ) = 0.41650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 7.3549 3.5846 2.5848 2.5848 2.3765 2.3765 1.5282 1.5282 1.0087 1.0087 1.1600 1.1600 1.0729 1.0729 0.9170 0.9170 0.9406 0.7717 0.7717 0.6207 0.6207 0.4228 0.6364 0.5996 0.5996 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.27123683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10939273 PAW double counting = 18957.02175507 -18812.53220906 entropy T*S EENTRO = 0.04328144 eigenvalues EBANDS = -2130.86905182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11320538 eV energy without entropy = -383.15648682 energy(sigma->0) = -383.12763253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9666936E-03 (-0.1795786E-03) number of electron 184.0000008 magnetization augmentation part 6.1316579 magnetization Broyden mixing: rms(total) = 0.61490E-02 rms(broyden)= 0.61389E-02 rms(prec ) = 0.64179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 7.5012 3.7664 2.6347 2.6347 2.3065 2.3065 1.3516 1.3516 1.4075 1.4075 1.1081 1.1081 0.9731 0.9731 0.9571 0.9571 0.9081 0.7634 0.7634 0.6693 0.6693 0.6495 0.6495 0.4228 0.5510 0.3664 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.32029877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10636905 PAW double counting = 18956.39079908 -18811.90112838 entropy T*S EENTRO = 0.04567293 eigenvalues EBANDS = -2130.82044907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11417207 eV energy without entropy = -383.15984501 energy(sigma->0) = -383.12939638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2106757E-03 (-0.4188783E-04) number of electron 184.0000008 magnetization augmentation part 6.1317634 magnetization Broyden mixing: rms(total) = 0.68864E-02 rms(broyden)= 0.68822E-02 rms(prec ) = 0.72243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 7.6237 3.7897 2.6743 2.6743 2.3927 2.3927 1.2796 1.2796 1.3123 1.3123 1.3372 1.3372 0.9594 0.9594 0.9654 0.9654 0.9598 0.7661 0.7661 0.6294 0.6294 0.6816 0.6115 0.6115 0.4228 0.4350 0.4350 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.31864636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10521915 PAW double counting = 18955.92075925 -18811.43118827 entropy T*S EENTRO = 0.04670910 eigenvalues EBANDS = -2130.82209870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11438275 eV energy without entropy = -383.16109185 energy(sigma->0) = -383.12995245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) : 0.8036970E-04 (-0.1604016E-04) number of electron 184.0000008 magnetization augmentation part 6.1317042 magnetization Broyden mixing: rms(total) = 0.75243E-02 rms(broyden)= 0.75149E-02 rms(prec ) = 0.80533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 7.6387 3.8296 2.6998 2.6998 2.4032 2.4032 1.3212 1.3212 1.3273 1.3273 1.3026 1.3026 0.9510 0.9510 0.9573 0.9573 0.9584 0.7764 0.7764 0.6181 0.6181 0.6402 0.6103 0.6103 0.4228 0.4662 0.4662 0.3705 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.30773220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10531985 PAW double counting = 18955.95930414 -18811.46975680 entropy T*S EENTRO = 0.04867032 eigenvalues EBANDS = -2130.83497078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11430238 eV energy without entropy = -383.16297270 energy(sigma->0) = -383.13052582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1108204E-03 (-0.1594094E-04) number of electron 184.0000008 magnetization augmentation part 6.1317313 magnetization Broyden mixing: rms(total) = 0.81702E-02 rms(broyden)= 0.81675E-02 rms(prec ) = 0.87759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 7.6534 3.8592 2.7360 2.7360 2.4151 2.4151 1.2980 1.2980 1.3686 1.3686 1.2773 1.2773 0.9426 0.9426 1.0074 0.9035 0.9035 0.7923 0.7923 0.6310 0.6310 0.6632 0.6131 0.6131 0.4909 0.4909 0.4228 0.4336 0.4336 0.3630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.29488467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10522862 PAW double counting = 18956.11371972 -18811.62416880 entropy T*S EENTRO = 0.04941147 eigenvalues EBANDS = -2130.84836098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11419156 eV energy without entropy = -383.16360303 energy(sigma->0) = -383.13066205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1466426E-03 (-0.3861895E-05) number of electron 184.0000008 magnetization augmentation part 6.1317558 magnetization Broyden mixing: rms(total) = 0.88084E-02 rms(broyden)= 0.88061E-02 rms(prec ) = 0.95247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 7.6779 3.8577 2.6686 2.6686 2.3964 2.3964 1.3889 1.3889 1.3715 1.3715 1.3098 1.3098 0.5068 0.9227 0.9227 0.9381 0.9151 0.9151 0.5956 0.5956 0.7984 0.7984 0.7024 0.6336 0.6336 0.5994 0.5994 0.4228 0.4371 0.4371 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.28039784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10518730 PAW double counting = 18956.19981433 -18811.71023940 entropy T*S EENTRO = 0.05019104 eigenvalues EBANDS = -2130.86346344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11404492 eV energy without entropy = -383.16423596 energy(sigma->0) = -383.13077526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1949084E-03 (-0.5595782E-05) number of electron 184.0000008 magnetization augmentation part 6.1317739 magnetization Broyden mixing: rms(total) = 0.84696E-02 rms(broyden)= 0.84674E-02 rms(prec ) = 0.90497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 7.6858 3.8963 2.4646 2.4646 2.4209 2.4209 1.6350 1.6350 1.1195 1.3771 1.3771 1.3023 1.3023 0.9125 0.9125 0.7228 0.7228 0.9404 0.9404 0.8223 0.8223 0.7977 0.7440 0.6396 0.6396 0.6159 0.6159 0.4607 0.4607 0.4228 0.4437 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.30682576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10535357 PAW double counting = 18955.80896477 -18811.31944687 entropy T*S EENTRO = 0.04915671 eigenvalues EBANDS = -2130.83630532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11423983 eV energy without entropy = -383.16339654 energy(sigma->0) = -383.13062540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.2159609E-03 (-0.2838898E-04) number of electron 184.0000008 magnetization augmentation part 6.1316647 magnetization Broyden mixing: rms(total) = 0.61304E-02 rms(broyden)= 0.61233E-02 rms(prec ) = 0.65349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 7.6658 4.0570 3.2181 2.3752 2.3752 1.6321 1.6321 1.8772 1.8772 1.6416 1.3931 1.1421 1.1421 1.0212 1.0212 0.9314 0.9314 0.7830 0.7830 0.7851 0.7851 0.7067 0.7067 0.7422 0.6319 0.6319 0.4930 0.4930 0.4228 0.5435 0.5055 0.5055 0.3630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.35174481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10605210 PAW double counting = 18955.34495835 -18810.85570866 entropy T*S EENTRO = 0.04760161 eigenvalues EBANDS = -2130.79047746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11445579 eV energy without entropy = -383.16205739 energy(sigma->0) = -383.13032299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.3689366E-03 (-0.7284375E-04) number of electron 184.0000008 magnetization augmentation part 6.1316056 magnetization Broyden mixing: rms(total) = 0.36389E-02 rms(broyden)= 0.35950E-02 rms(prec ) = 0.37777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 7.7699 3.7789 4.1865 2.3992 2.3992 1.5755 1.5755 1.9317 1.9317 1.6473 1.4050 1.1228 1.1228 0.9553 0.9553 1.0172 1.0172 0.9006 0.9006 0.8163 0.8163 0.6464 0.6464 0.7690 0.6077 0.6077 0.6531 0.6531 0.4745 0.4745 0.5617 0.4228 0.5014 0.3630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.44179875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10679379 PAW double counting = 18954.12434153 -18809.63559354 entropy T*S EENTRO = 0.04410972 eigenvalues EBANDS = -2130.69754056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11482472 eV energy without entropy = -383.15893445 energy(sigma->0) = -383.12952796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.3427464E-03 (-0.1360980E-03) number of electron 184.0000008 magnetization augmentation part 6.1314160 magnetization Broyden mixing: rms(total) = 0.27607E-02 rms(broyden)= 0.27301E-02 rms(prec ) = 0.28767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 7.7822 4.0462 4.2880 2.4324 2.4324 1.5537 1.5537 1.8391 1.8391 1.4922 1.4922 1.0865 1.0865 1.1053 1.1053 0.9318 0.9318 0.9999 0.9999 0.6372 0.6372 0.8082 0.8082 0.7446 0.7446 0.6151 0.6151 0.6340 0.6340 0.4770 0.4770 0.4228 0.4740 0.4740 0.3631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.53001318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10747841 PAW double counting = 18953.55465972 -18809.06630437 entropy T*S EENTRO = 0.04146131 eigenvalues EBANDS = -2130.60731245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11516747 eV energy without entropy = -383.15662878 energy(sigma->0) = -383.12898791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2275434E-03 (-0.7623162E-04) number of electron 184.0000008 magnetization augmentation part 6.1313450 magnetization Broyden mixing: rms(total) = 0.41193E-02 rms(broyden)= 0.41156E-02 rms(prec ) = 0.43655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 7.9234 4.1884 4.3623 2.4908 2.4908 1.5433 1.5433 1.6898 1.6898 1.5422 1.5422 1.2106 1.2106 1.0502 1.0502 0.9341 0.9341 1.0228 0.9961 0.9961 0.7860 0.7860 0.6157 0.6157 0.7029 0.5968 0.5968 0.6256 0.6256 0.4613 0.4613 0.4228 0.4825 0.4825 0.4635 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.56465754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10737826 PAW double counting = 18953.61652082 -18809.12818143 entropy T*S EENTRO = 0.04058157 eigenvalues EBANDS = -2130.57189976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11539501 eV energy without entropy = -383.15597658 energy(sigma->0) = -383.12892220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2418875E-03 (-0.9431457E-05) number of electron 184.0000008 magnetization augmentation part 6.1313686 magnetization Broyden mixing: rms(total) = 0.47455E-02 rms(broyden)= 0.47447E-02 rms(prec ) = 0.50421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 8.0463 4.3164 4.4783 1.5344 1.5344 2.4440 2.4440 1.4936 1.4936 1.4115 1.4115 1.5794 1.5794 1.1081 1.1081 0.8785 0.8785 0.9336 0.9236 0.9236 0.7491 0.7491 0.7915 0.7915 0.6164 0.6164 0.6338 0.6338 0.6183 0.6183 0.5448 0.5448 0.4228 0.4757 0.4757 0.3631 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.60886950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10756134 PAW double counting = 18953.25807235 -18808.76968217 entropy T*S EENTRO = 0.04013797 eigenvalues EBANDS = -2130.52771996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11563690 eV energy without entropy = -383.15577487 energy(sigma->0) = -383.12901622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1618007E-03 (-0.3977564E-05) number of electron 184.0000008 magnetization augmentation part 6.1314193 magnetization Broyden mixing: rms(total) = 0.48413E-02 rms(broyden)= 0.48410E-02 rms(prec ) = 0.52006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 8.1179 4.5873 4.6079 2.4927 2.4927 1.5133 1.5133 1.5180 1.5180 1.9829 1.6792 1.6792 1.2836 1.1593 1.1593 0.9276 0.9276 1.0903 0.8855 0.8855 0.6357 0.6357 0.9024 0.9024 0.8195 0.8195 0.5981 0.5981 0.6842 0.6258 0.6258 0.4727 0.4727 0.4979 0.4979 0.4228 0.4273 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.63508127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10743139 PAW double counting = 18953.45882494 -18808.97038873 entropy T*S EENTRO = 0.03983254 eigenvalues EBANDS = -2130.50128066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11579870 eV energy without entropy = -383.15563124 energy(sigma->0) = -383.12907621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.5328750E-03 (-0.3869955E-04) number of electron 184.0000008 magnetization augmentation part 6.1315140 magnetization Broyden mixing: rms(total) = 0.69140E-02 rms(broyden)= 0.69133E-02 rms(prec ) = 0.75369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 8.1228 4.6223 4.6031 2.5009 2.5009 1.5108 1.5108 1.9786 1.5216 1.5216 1.6983 1.6983 1.2878 1.1594 1.1594 0.9329 0.9329 1.0893 0.8876 0.8876 0.9086 0.9086 0.8177 0.8177 0.6338 0.6338 0.6786 0.5947 0.5947 0.6243 0.6243 0.1044 0.4725 0.4725 0.4959 0.4959 0.4228 0.4318 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.70066109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10726192 PAW double counting = 18953.25991630 -18808.77144834 entropy T*S EENTRO = 0.03892103 eigenvalues EBANDS = -2130.43518448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11633158 eV energy without entropy = -383.15525261 energy(sigma->0) = -383.12930525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5781782E-05 (-0.1956352E-04) number of electron 184.0000008 magnetization augmentation part 6.1314910 magnetization Broyden mixing: rms(total) = 0.78323E-02 rms(broyden)= 0.78320E-02 rms(prec ) = 0.84666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 8.1220 4.6360 4.6063 2.5114 2.5114 1.5100 1.5100 1.9876 1.5157 1.5157 1.7080 1.7080 1.2719 1.1561 1.1561 0.9349 0.9349 1.0927 0.8881 0.8881 0.9094 0.9094 0.8166 0.8166 0.6339 0.6339 0.0189 0.5907 0.5907 0.6746 0.6222 0.6222 0.4715 0.4715 0.4920 0.4920 0.4228 0.1802 0.4421 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.69836477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10724366 PAW double counting = 18953.26592558 -18808.77745679 entropy T*S EENTRO = 0.03894545 eigenvalues EBANDS = -2130.43749358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11633736 eV energy without entropy = -383.15528280 energy(sigma->0) = -383.12931917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) : 0.9692862E-05 (-0.3316723E-06) number of electron 184.0000008 magnetization augmentation part 6.1314910 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14563.14315749 -Hartree energ DENC = -20922.69745645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10723330 PAW double counting = 18953.27772725 -18808.78925531 entropy T*S EENTRO = 0.03895618 eigenvalues EBANDS = -2130.43839572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11632767 eV energy without entropy = -383.15528385 energy(sigma->0) = -383.12931306 -------------------------------------------------------------------------------------------------------- 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 -57.4877 2 -57.3685 3 -57.9161 4 -57.7334 5 -57.5089 6 -58.0486 7 -92.9874 8 -93.4361 9 -92.9506 10 -92.7249 11 -92.7526 12 -93.1486 13 -93.6415 14 -93.1446 15 -92.8813 16 -92.8789 17 -79.3316 18 -79.6422 19 -80.3612 20 -80.1714 21 -79.6535 22 -79.8054 23 -80.4672 24 -80.2857 25 -71.9078 26 -72.1851 27 -72.1370 28 -71.9531 29 -72.5623 30 -72.2546 31 -41.6511 32 -41.5425 33 -43.3727 34 -41.1527 35 -41.1150 36 -41.2183 37 -41.7330 38 -41.7696 39 -41.6913 40 -44.7219 41 -44.6429 42 -39.6525 43 -39.7683 44 -39.7246 45 -39.6556 46 -39.6484 47 -39.7513 48 -42.8169 49 -42.8873 50 -42.7419 51 -42.7892 52 -41.8605 53 -41.7021 54 -43.7660 55 -41.3270 56 -41.3134 57 -41.3774 58 -41.7871 59 -41.8203 60 -41.7547 61 -44.7901 62 -44.6606 63 -39.9421 64 -39.8397 65 -39.8770 66 -39.9612 67 -39.6989 68 -39.9028 69 -43.1143 70 -43.0316 71 -42.9605 72 -43.0697 E-fermi : -5.1438 XC(G=0): -1.0563 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0166 2.00000 2 -24.9399 2.00000 3 -24.4813 2.00000 4 -24.3926 2.00000 5 -24.2503 2.00000 6 -24.0225 2.00000 7 -23.7146 2.00000 8 -23.4980 2.00000 9 -20.6371 2.00000 10 -20.5628 2.00000 11 -20.3821 2.00000 12 -20.2619 2.00000 13 -19.5180 2.00000 14 -19.4468 2.00000 15 -17.2954 2.00000 16 -17.1888 2.00000 17 -16.8245 2.00000 18 -16.6533 2.00000 19 -16.3795 2.00000 20 -16.2224 2.00000 21 -13.7086 2.00000 22 -13.5277 2.00000 23 -13.3957 2.00000 24 -13.1519 2.00000 25 -12.8201 2.00000 26 -12.7741 2.00000 27 -12.5344 2.00000 28 -12.4263 2.00000 29 -12.3569 2.00000 30 -12.0626 2.00000 31 -11.8450 2.00000 32 -11.5439 2.00000 33 -11.5382 2.00000 34 -11.3876 2.00000 35 -11.2348 2.00000 36 -11.1901 2.00000 37 -10.5941 2.00000 38 -10.4544 2.00000 39 -10.2888 2.00000 40 -10.1376 2.00000 41 -10.0340 2.00000 42 -9.8825 2.00000 43 -9.8189 2.00000 44 -9.7344 2.00000 45 -9.6768 2.00000 46 -9.6253 2.00000 47 -9.5085 2.00000 48 -9.4925 2.00000 49 -9.3632 2.00000 50 -9.3459 2.00000 51 -9.2422 2.00000 52 -9.2040 2.00000 53 -9.0601 2.00000 54 -9.0406 2.00000 55 -8.9981 2.00000 56 -8.8783 2.00000 57 -8.7939 2.00000 58 -8.6603 2.00000 59 -8.6345 2.00000 60 -8.5939 2.00000 61 -8.5035 2.00000 62 -8.3893 2.00000 63 -8.2495 2.00000 64 -8.1559 2.00000 65 -8.1168 2.00000 66 -8.0081 2.00000 67 -7.9033 2.00000 68 -7.8811 2.00000 69 -7.8461 2.00000 70 -7.7363 2.00000 71 -7.5649 2.00000 72 -7.5374 2.00000 73 -7.4630 2.00000 74 -7.3189 2.00000 75 -7.2501 2.00000 76 -7.1616 2.00000 77 -7.1248 2.00000 78 -6.9616 2.00000 79 -6.9349 2.00000 80 -6.7985 2.00000 81 -6.7948 2.00000 82 -6.6715 2.00000 83 -6.6496 2.00000 84 -6.5056 2.00000 85 -6.1490 2.00000 86 -6.0453 2.00000 87 -5.8862 2.00000 88 -5.7218 2.00034 89 -5.6233 2.00362 90 -5.4108 2.06771 91 -5.3184 2.01280 92 -5.2826 1.91553 93 -0.8483 -0.00000 94 -0.7157 -0.00000 95 -0.4500 -0.00000 96 -0.3143 -0.00000 97 -0.2072 -0.00000 98 -0.1380 -0.00000 99 -0.0675 -0.00000 100 0.0083 -0.00000 101 0.1660 -0.00000 102 0.2163 0.00000 103 0.2266 0.00000 104 0.3350 0.00000 105 0.3538 0.00000 106 0.3967 0.00000 107 0.4835 0.00000 108 0.5070 0.00000 109 0.5380 0.00000 110 0.5938 0.00000 111 0.6006 0.00000 112 0.6459 0.00000 113 0.6541 0.00000 114 0.6904 0.00000 115 0.7200 0.00000 116 0.7655 0.00000 117 0.8039 0.00000 118 0.8101 0.00000 119 0.8294 0.00000 120 0.8673 0.00000 121 0.8737 0.00000 122 0.8975 0.00000 123 0.9513 0.00000 124 1.0150 0.00000 125 1.0308 0.00000 126 1.0440 0.00000 127 1.0756 0.00000 128 1.0930 0.00000 129 1.1276 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.529 17.989 0.002 0.004 -0.001 -0.006 -0.014 0.004 0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005 0.003 0.004 0.001 -4.308 0.001 -0.003 8.431 -0.001 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.423 -0.004 -0.006 8.435 -0.003 0.005 -18.640 0.005 -0.010 -0.010 -0.014 -0.003 8.431 -0.001 0.005 -18.632 0.003 0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.618 total augmentation occupancy for first ion, spin component: 1 7.307 -3.105 0.100 0.198 -0.037 0.015 0.031 -0.006 -3.105 1.347 -0.075 -0.158 0.035 -0.008 -0.018 0.004 0.100 -0.075 1.592 -0.001 -0.007 0.138 -0.003 0.005 0.198 -0.158 -0.001 1.592 0.006 -0.003 0.132 -0.001 -0.037 0.035 -0.007 0.006 1.614 0.005 -0.001 0.125 0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 4819.44772 4165.04370 5578.63920 614.99400 -486.31256 1251.24099 Hartree 6803.74046 6288.33453 7830.37430 542.52345 -415.03194 1225.46092 E(xc) -723.60733 -724.02005 -723.93518 0.13078 -0.24428 -0.21541 Local -13607.83519-12444.73148-15382.64402 -1155.22241 881.52390 -2482.98011 n-local -64.97073 -61.08742 -62.72755 -0.59644 0.10834 -1.11849 augment 10.77051 10.25460 9.86946 -0.26169 1.44120 0.03616 Kinetic 2741.61908 2741.18134 2725.60790 0.11569 16.53748 8.77025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.0727368 -12.2620525 -12.0531330 1.6833860 -1.9778597 1.1943040 in kB -1.4371062 -2.1828869 -2.1456952 0.2996759 -0.3520980 0.2126096 external PRESSURE = -1.9218961 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.320E+02 -.105E+03 -.999E+02 0.306E+02 0.101E+03 -.106E+01 0.135E+01 0.337E+01 0.895E-02 -.119E-02 0.252E-02 0.596E+02 0.184E+03 0.249E+02 -.592E+02 -.181E+03 -.245E+02 -.375E+00 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0.083634 -0.024423 -0.021845 20.75969 15.42972 6.82893 -0.091973 0.212955 0.182763 11.75447 9.48002 5.95908 0.004903 -0.019647 -0.085961 10.34627 9.18881 8.53848 -0.144707 0.053714 -0.171837 13.65875 11.13496 5.01651 0.690245 0.124586 0.305179 17.74306 7.42591 6.81405 -0.033882 -0.024130 0.011531 18.05141 7.71414 9.70163 1.245851 0.108366 0.801748 18.17161 5.15822 4.90703 -0.144450 0.437155 -0.196482 6.09410 9.97891 5.74133 -0.024208 -0.023263 0.022112 6.68527 11.55478 5.21205 -0.012753 0.013135 -0.018982 7.68105 10.85307 2.30450 0.082676 -0.074856 0.052739 7.82327 7.45254 5.13814 0.014389 0.025375 -0.009745 8.93735 7.53393 3.75056 -0.007697 0.004931 0.022884 7.18621 7.59421 3.47739 0.004869 -0.011775 0.007879 3.29724 9.24264 2.64160 -0.043931 -0.010703 -0.036411 3.62145 8.76910 4.32401 -0.025674 -0.015827 0.033527 4.74557 8.29660 3.03977 0.037908 0.018630 -0.011175 5.18518 11.70068 1.60319 -0.072622 0.065753 -0.094515 3.12021 11.63313 4.48084 -0.083734 -0.010820 0.030800 11.23380 11.18460 4.03960 -0.142077 0.064989 -0.167613 10.76535 11.95124 6.32355 0.038360 -0.053119 -0.044277 14.19996 8.63772 6.05539 0.268729 -0.183000 0.189687 13.38310 8.83516 3.80972 -0.108792 0.156429 0.235267 10.25752 7.41460 6.68714 0.005160 -0.012375 0.010954 12.40474 7.75743 7.83931 -0.025840 0.054967 -0.096837 9.39521 9.52337 8.37284 0.104501 -0.098608 -0.022783 10.81048 9.81415 9.19293 0.123638 -0.026636 -0.011006 14.61546 11.28820 4.67914 -0.121072 0.421228 -0.016672 13.49364 11.68240 5.87644 0.325500 -0.188788 -0.363380 19.39806 12.85007 8.40584 0.201107 0.079540 0.055069 20.64914 12.54396 7.16555 -0.264717 -0.036251 -0.027816 18.39845 12.47522 4.66996 0.050157 0.178739 -0.020901 16.87559 11.64537 8.78047 -0.009418 -0.124993 -0.405905 16.28315 10.69112 7.35552 -0.345346 0.122272 0.268287 16.16281 12.48184 7.36054 -0.102545 -0.023873 0.032590 17.85763 16.53275 6.86633 0.060061 -0.106820 -0.008413 17.94906 15.64307 8.39933 0.020261 -0.032190 -0.018471 16.92445 15.04160 7.08258 0.105553 -0.049648 -0.012706 19.41551 15.04114 4.38046 -0.017454 -0.016375 0.087190 20.76335 16.08674 7.54942 0.020818 -0.154455 -0.216345 19.44523 8.34570 5.09973 0.056012 -0.021613 -0.078659 20.29969 8.02033 7.37253 0.014303 -0.117952 -0.015878 15.89235 5.78804 5.99370 0.034734 0.080476 -0.039060 16.90349 7.28993 4.29303 -0.048550 0.096303 -0.118110 15.87087 8.29777 8.53509 0.111086 -0.077207 -0.019133 16.49209 5.93786 8.57886 0.064720 -0.051697 0.036341 18.23327 8.69724 9.94906 -0.101987 -0.555471 -0.125295 18.87938 7.12586 9.91909 -0.684073 0.532213 -0.166319 18.91083 5.37881 4.24177 -0.039717 0.004544 0.018457 18.44687 4.38418 5.49560 0.025395 -0.207893 0.215733 ----------------------------------------------------------------------------------- total drift: 0.040999 -0.025501 -0.004409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1163276656 eV energy without entropy= -383.1552838456 energy(sigma->0) = -383.12931306 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.183 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.671 1.491 0.013 2.175 5 0.672 1.508 0.017 2.197 6 0.671 1.497 0.017 2.184 7 0.668 0.964 0.336 1.967 8 0.673 0.961 0.319 1.953 9 0.680 0.969 0.271 1.920 10 0.684 0.989 0.238 1.912 11 0.678 0.977 0.234 1.888 12 0.669 0.973 0.344 1.986 13 0.671 0.950 0.312 1.933 14 0.673 0.964 0.275 1.912 15 0.678 0.972 0.228 1.878 16 0.680 0.986 0.241 1.908 17 1.244 2.948 0.010 4.202 18 1.237 2.974 0.005 4.216 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.011 4.200 21 1.243 2.956 0.010 4.209 22 1.234 2.979 0.004 4.218 23 1.241 2.952 0.010 4.203 24 1.246 2.938 0.010 4.194 25 0.973 2.201 0.006 3.180 26 0.964 2.226 0.014 3.204 27 0.976 2.209 0.015 3.200 28 0.974 2.183 0.006 3.163 29 0.963 2.234 0.013 3.209 30 0.963 2.232 0.014 3.209 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 0.154 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.154 45 0.149 0.001 0.000 0.150 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.158 0.004 0.000 0.162 52 0.159 0.002 0.000 0.162 53 0.157 0.002 0.000 0.159 54 0.150 0.006 0.000 0.156 55 0.159 0.002 0.000 0.162 56 0.160 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.152 0.001 0.000 0.153 69 0.157 0.004 0.000 0.161 70 0.155 0.004 0.000 0.159 71 0.161 0.004 0.000 0.165 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.11 55.74 3.04 91.89 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): 728.855 User time (sec): 634.147 System time (sec): 94.708 Elapsed time (sec): 731.352 Maximum memory used (kb): 1330160. Average memory used (kb): N/A Minor page faults: 460552 Major page faults: 0 Voluntary context switches: 14398