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 02:12:02 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.65 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210311370 0.527772920 0.318241480 0.262267880 0.397584000 0.269470310 0.132069220 0.456535520 0.219572220 0.649998060 0.638151920 0.494368670 0.553820710 0.580568740 0.496537910 0.599950170 0.775208270 0.494230080 0.264222010 0.490756150 0.276483660 0.163634750 0.536216490 0.237272550 0.355666390 0.539995400 0.352559860 0.444602260 0.475271380 0.352914680 0.370052140 0.422855170 0.476995630 0.610619800 0.574325300 0.446643750 0.647517000 0.724731610 0.449475340 0.640741750 0.421607890 0.442927660 0.575842040 0.320226490 0.372428460 0.570676150 0.366086310 0.567474890 0.276763290 0.523674920 0.178557720 0.304195410 0.511078280 0.347346560 0.188116930 0.562096790 0.142964830 0.128281310 0.597301540 0.264339760 0.607896080 0.582600550 0.337014790 0.630221020 0.499524200 0.470821740 0.643347300 0.713923090 0.339040580 0.695126430 0.766146550 0.465160190 0.390311150 0.477060080 0.394277130 0.340910190 0.460638220 0.562371260 0.466059050 0.555290190 0.358215260 0.595361290 0.369471570 0.461040910 0.605917910 0.384870010 0.654464870 0.610832890 0.257517180 0.335124640 0.198700700 0.499141430 0.376706630 0.218181000 0.578606030 0.342402950 0.251303920 0.543991680 0.147851670 0.257104630 0.374548500 0.335260120 0.293976720 0.378511380 0.242734480 0.235493440 0.380496610 0.224771570 0.105564400 0.462760010 0.169503870 0.116526020 0.438810850 0.281757090 0.154461010 0.416723760 0.195952210 0.169598530 0.585196700 0.099813000 0.099884770 0.584957870 0.290337930 0.372086960 0.559970020 0.262751350 0.354568770 0.598842960 0.413627830 0.468887540 0.423291610 0.405740390 0.446949510 0.457918860 0.256252040 0.338600840 0.373713990 0.436662970 0.409552510 0.388591590 0.516183560 0.309293460 0.477137110 0.551396080 0.356898150 0.491063980 0.606339570 0.489643180 0.569971120 0.313427730 0.471865740 0.577430930 0.418173970 0.645787300 0.639596680 0.567427570 0.684044150 0.619395920 0.481925720 0.620387940 0.624807340 0.315020580 0.553673350 0.570637960 0.568685030 0.532269990 0.543073910 0.464645000 0.539063870 0.630242980 0.484979660 0.599191080 0.825637040 0.464822360 0.601999600 0.780721140 0.567180260 0.567877350 0.751070390 0.479072180 0.651267590 0.751350330 0.301058340 0.695501130 0.801167410 0.509847690 0.652253270 0.416600530 0.346186250 0.679931690 0.401256810 0.497740520 0.534047540 0.288236610 0.405292890 0.567638910 0.363064350 0.292873860 0.533479600 0.415470300 0.573798570 0.553539390 0.296630910 0.579167420 0.612497460 0.433479870 0.669333750 0.632961270 0.355797150 0.667593400 0.635441610 0.268586090 0.290847300 0.620349980 0.219715520 0.376325380 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) 0.21031137 0.52777292 0.31824148 0.26226788 0.39758400 0.26947031 0.13206922 0.45653552 0.21957222 0.64999806 0.63815192 0.49436867 0.55382071 0.58056874 0.49653791 0.59995017 0.77520827 0.49423008 0.26422201 0.49075615 0.27648366 0.16363475 0.53621649 0.23727255 0.35566639 0.53999540 0.35255986 0.44460226 0.47527138 0.35291468 0.37005214 0.42285517 0.47699563 0.61061980 0.57432530 0.44664375 0.64751700 0.72473161 0.44947534 0.64074175 0.42160789 0.44292766 0.57584204 0.32022649 0.37242846 0.57067615 0.36608631 0.56747489 0.27676329 0.52367492 0.17855772 0.30419541 0.51107828 0.34734656 0.18811693 0.56209679 0.14296483 0.12828131 0.59730154 0.26433976 0.60789608 0.58260055 0.33701479 0.63022102 0.49952420 0.47082174 0.64334730 0.71392309 0.33904058 0.69512643 0.76614655 0.46516019 0.39031115 0.47706008 0.39427713 0.34091019 0.46063822 0.56237126 0.46605905 0.55529019 0.35821526 0.59536129 0.36947157 0.46104091 0.60591791 0.38487001 0.65446487 0.61083289 0.25751718 0.33512464 0.19870070 0.49914143 0.37670663 0.21818100 0.57860603 0.34240295 0.25130392 0.54399168 0.14785167 0.25710463 0.37454850 0.33526012 0.29397672 0.37851138 0.24273448 0.23549344 0.38049661 0.22477157 0.10556440 0.46276001 0.16950387 0.11652602 0.43881085 0.28175709 0.15446101 0.41672376 0.19595221 0.16959853 0.58519670 0.09981300 0.09988477 0.58495787 0.29033793 0.37208696 0.55997002 0.26275135 0.35456877 0.59884296 0.41362783 0.46888754 0.42329161 0.40574039 0.44694951 0.45791886 0.25625204 0.33860084 0.37371399 0.43666297 0.40955251 0.38859159 0.51618356 0.30929346 0.47713711 0.55139608 0.35689815 0.49106398 0.60633957 0.48964318 0.56997112 0.31342773 0.47186574 0.57743093 0.41817397 0.64578730 0.63959668 0.56742757 0.68404415 0.61939592 0.48192572 0.62038794 0.62480734 0.31502058 0.55367335 0.57063796 0.56868503 0.53226999 0.54307391 0.46464500 0.53906387 0.63024298 0.48497966 0.59919108 0.82563704 0.46482236 0.60199960 0.78072114 0.56718026 0.56787735 0.75107039 0.47907218 0.65126759 0.75135033 0.30105834 0.69550113 0.80116741 0.50984769 0.65225327 0.41660053 0.34618625 0.67993169 0.40125681 0.49774052 0.53404754 0.28823661 0.40529289 0.56763891 0.36306435 0.29287386 0.53347960 0.41547030 0.57379857 0.55353939 0.29663091 0.57916742 0.61249746 0.43347987 0.66933375 0.63296127 0.35579715 0.66759340 0.63544161 0.26858609 0.29084730 0.62034998 0.21971552 0.37632538 position of ions in cartesian coordinates (Angst): 6.30934110 10.55545840 4.77362220 7.86803640 7.95168000 4.04205465 3.96207660 9.13071040 3.29358330 19.49994180 12.76303840 7.41553005 16.61462130 11.61137480 7.44806865 17.99850510 15.50416540 7.41345120 7.92666030 9.81512300 4.14725490 4.90904250 10.72432980 3.55908825 10.66999170 10.79990800 5.28839790 13.33806780 9.50542760 5.29372020 11.10156420 8.45710340 7.15493445 18.31859400 11.48650600 6.69965625 19.42551000 14.49463220 6.74213010 19.22225250 8.43215780 6.64391490 17.27526120 6.40452980 5.58642690 17.12028450 7.32172620 8.51212335 8.30289870 10.47349840 2.67836580 9.12586230 10.22156560 5.21019840 5.64350790 11.24193580 2.14447245 3.84843930 11.94603080 3.96509640 18.23688240 11.65201100 5.05522185 18.90663060 9.99048400 7.06232610 19.30041900 14.27846180 5.08560870 20.85379290 15.32293100 6.97740285 11.70933450 9.54120160 5.91415695 10.22730570 9.21276440 8.43556890 13.98177150 11.10580380 5.37322890 17.86083870 7.38943140 6.91561365 18.17753730 7.69740020 9.81697305 18.32498670 5.15034360 5.02686960 5.96102100 9.98282860 5.65059945 6.54543000 11.57212060 5.13604425 7.53911760 10.87983360 2.21777505 7.71313890 7.49097000 5.02890180 8.81930160 7.57022760 3.64101720 7.06480320 7.60993220 3.37157355 3.16693200 9.25520020 2.54255805 3.49578060 8.77621700 4.22635635 4.63383030 8.33447520 2.93928315 5.08795590 11.70393400 1.49719500 2.99654310 11.69915740 4.35506895 11.16260880 11.19940040 3.94127025 10.63706310 11.97685920 6.20441745 14.06662620 8.46583220 6.08610585 13.40848530 9.15837720 3.84378060 10.15802520 7.47427980 6.54994455 12.28657530 7.77183180 7.74275340 9.27880380 9.54274220 8.27094120 10.70694450 9.82127960 9.09509355 14.68929540 11.39942240 4.70141595 14.15597220 11.54861860 6.27260955 19.37361900 12.79193360 8.51141355 20.52132450 12.38791840 7.22888580 18.61163820 12.49614680 4.72530870 16.61020050 11.41275920 8.53027545 15.96809970 10.86147820 6.96967500 16.17191610 12.60485960 7.27469490 17.97573240 16.51274080 6.97233540 18.05998800 15.61442280 8.50770390 17.03632050 15.02140780 7.18608270 19.53802770 15.02700660 4.51587510 20.86503390 16.02334820 7.64771535 19.56759810 8.33201060 5.19279375 20.39795070 8.02513620 7.46610780 16.02142620 5.76473220 6.07939335 17.02916730 7.26128700 4.39310790 16.00438800 8.30940600 8.60697855 16.60618170 5.93261820 8.68751130 18.37492380 8.66959740 10.04000625 18.98883810 7.11594300 10.01390100 19.06324830 5.37172180 4.36270950 18.61049940 4.39431040 5.64488070 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1426 (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) : 0.1449648E+04 (-0.4420220E+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 = 14405.12939934 -Hartree energ DENC = -19922.74242707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95606395 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01030139 eigenvalues EBANDS = -1102.55568633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.64760346 eV energy without entropy = 1449.63730207 energy(sigma->0) = 1449.64416966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224328E+04 (-0.1149578E+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 = 14405.12939934 -Hartree energ DENC = -19922.74242707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95606395 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05524013 eigenvalues EBANDS = -2326.92839767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.31983086 eV energy without entropy = 225.26459073 energy(sigma->0) = 225.30141748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877336E+03 (-0.5844252E+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 = 14405.12939934 -Hartree energ DENC = -19922.74242707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95606395 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02178388 eigenvalues EBANDS = -2914.62858277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.41381049 eV energy without entropy = -362.43559437 energy(sigma->0) = -362.42107178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7090958E+02 (-0.7064906E+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 = 14405.12939934 -Hartree energ DENC = -19922.74242707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95606395 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923344 eigenvalues EBANDS = -2985.55561441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32339257 eV energy without entropy = -433.36262601 energy(sigma->0) = -433.33647038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587222E+01 (-0.1584788E+01) number of electron 184.0000085 magnetization augmentation part 8.2847571 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -19922.74242707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95606395 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950370 eigenvalues EBANDS = -2987.14310694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91061484 eV energy without entropy = -434.95011854 energy(sigma->0) = -434.92378274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588709E+02 (-0.1476377E+02) number of electron 184.0000070 magnetization augmentation part 6.3919765 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20351.18156999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23825113 PAW double counting = 10125.88705555 -9980.39606493 entropy T*S EENTRO = 0.04983476 eigenvalues EBANDS = -2532.99213676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02352531 eV energy without entropy = -389.07336007 energy(sigma->0) = -389.04013689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3451441E+01 (-0.1348521E+01) number of electron 184.0000068 magnetization augmentation part 6.0998680 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20494.19365360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43736670 PAW double counting = 15026.32669609 -14881.55898144 entropy T*S EENTRO = 0.03000417 eigenvalues EBANDS = -2393.98462131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57208445 eV energy without entropy = -385.60208862 energy(sigma->0) = -385.58208584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460665E+01 (-0.2224833E+00) number of electron 184.0000069 magnetization augmentation part 6.1956437 magnetization Broyden mixing: rms(total) = 0.43481E+00 rms(broyden)= 0.43473E+00 rms(prec ) = 0.45412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.2692 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20567.50978868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40629332 PAW double counting = 17241.95718436 -17097.39966922 entropy T*S EENTRO = 0.03854108 eigenvalues EBANDS = -2322.97508489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11141909 eV energy without entropy = -384.14996017 energy(sigma->0) = -384.12426612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5396936E+00 (-0.1626567E+00) number of electron 184.0000068 magnetization augmentation part 6.1688618 magnetization Broyden mixing: rms(total) = 0.13228E+00 rms(broyden)= 0.13213E+00 rms(prec ) = 0.15077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 2.2886 1.1057 0.9347 0.9347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20650.02636591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57660429 PAW double counting = 18930.15763690 -18785.90623218 entropy T*S EENTRO = 0.02149824 eigenvalues EBANDS = -2243.76597176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57172548 eV energy without entropy = -383.59322372 energy(sigma->0) = -383.57889156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7667207E-01 (-0.2136391E-01) number of electron 184.0000068 magnetization augmentation part 6.1602873 magnetization Broyden mixing: rms(total) = 0.98029E-01 rms(broyden)= 0.97896E-01 rms(prec ) = 0.11468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 2.3094 1.1124 1.0204 0.8360 0.8360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20667.25701763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02308697 PAW double counting = 18995.01722494 -18850.73751636 entropy T*S EENTRO = 0.03820279 eigenvalues EBANDS = -2226.95013907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49505341 eV energy without entropy = -383.53325620 energy(sigma->0) = -383.50778768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2042737E-01 (-0.2357170E-01) number of electron 184.0000067 magnetization augmentation part 6.1554445 magnetization Broyden mixing: rms(total) = 0.10059E+00 rms(broyden)= 0.10041E+00 rms(prec ) = 0.11826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.2541 1.0971 1.0971 1.2944 0.9195 0.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20677.61217653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24953325 PAW double counting = 19021.85555508 -18877.54778644 entropy T*S EENTRO = 0.04552510 eigenvalues EBANDS = -2216.83638143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47462604 eV energy without entropy = -383.52015114 energy(sigma->0) = -383.48980107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1126948E-01 (-0.3779936E-01) number of electron 184.0000068 magnetization augmentation part 6.1593574 magnetization Broyden mixing: rms(total) = 0.99084E-01 rms(broyden)= 0.98808E-01 rms(prec ) = 0.11227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1152 2.1271 1.7715 1.0602 1.0602 0.7291 0.7291 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20690.28772835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43363325 PAW double counting = 19005.20434084 -18860.84800127 entropy T*S EENTRO = 0.04279805 eigenvalues EBANDS = -2204.37950401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46335656 eV energy without entropy = -383.50615462 energy(sigma->0) = -383.47762258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2495398E-01 (-0.1390648E-01) number of electron 184.0000069 magnetization augmentation part 6.1550286 magnetization Broyden mixing: rms(total) = 0.68362E-01 rms(broyden)= 0.68109E-01 rms(prec ) = 0.81188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.0960 2.0960 1.0844 1.0844 0.7771 0.7771 0.4211 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20699.55441281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60419150 PAW double counting = 18996.95463549 -18852.57755064 entropy T*S EENTRO = 0.04814510 eigenvalues EBANDS = -2195.28451617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43840259 eV energy without entropy = -383.48654769 energy(sigma->0) = -383.45445095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1036702E-01 (-0.6601243E-02) number of electron 184.0000068 magnetization augmentation part 6.1538657 magnetization Broyden mixing: rms(total) = 0.57757E-01 rms(broyden)= 0.57634E-01 rms(prec ) = 0.68166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 2.5097 2.5097 1.0852 1.0852 0.9135 0.9135 0.7945 0.3925 0.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20711.12938544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79285779 PAW double counting = 18990.20668340 -18845.80337832 entropy T*S EENTRO = 0.04860564 eigenvalues EBANDS = -2183.91452357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42803557 eV energy without entropy = -383.47664121 energy(sigma->0) = -383.44423745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6137136E-02 (-0.3981167E-02) number of electron 184.0000068 magnetization augmentation part 6.1505015 magnetization Broyden mixing: rms(total) = 0.42723E-01 rms(broyden)= 0.42445E-01 rms(prec ) = 0.50130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 2.6160 2.6160 1.1214 1.1214 0.9631 0.8477 0.8477 0.4718 0.4378 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20728.04407461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04196092 PAW double counting = 18968.18683157 -18823.74967659 entropy T*S EENTRO = 0.05079955 eigenvalues EBANDS = -2167.27884421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42189843 eV energy without entropy = -383.47269798 energy(sigma->0) = -383.43883162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1020162E-02 (-0.1861118E-02) number of electron 184.0000068 magnetization augmentation part 6.1498225 magnetization Broyden mixing: rms(total) = 0.17371E-01 rms(broyden)= 0.17309E-01 rms(prec ) = 0.24622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 2.9668 2.6505 0.9037 0.9037 1.1036 1.1036 1.0033 1.0033 0.4441 0.4441 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20734.01605126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11735809 PAW double counting = 18963.68394411 -18819.24060536 entropy T*S EENTRO = 0.05087410 eigenvalues EBANDS = -2161.38954321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42291860 eV energy without entropy = -383.47379269 energy(sigma->0) = -383.43987663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6207218E-02 (-0.7144013E-03) number of electron 184.0000068 magnetization augmentation part 6.1493526 magnetization Broyden mixing: rms(total) = 0.18629E-01 rms(broyden)= 0.18585E-01 rms(prec ) = 0.23035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 3.2257 2.5434 1.1081 1.1081 0.9752 0.9164 0.9164 0.8592 0.8592 0.4300 0.4300 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20741.52804230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18367018 PAW double counting = 18947.98700049 -18803.53377477 entropy T*S EENTRO = 0.04965062 eigenvalues EBANDS = -2153.95873497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42912581 eV energy without entropy = -383.47877644 energy(sigma->0) = -383.44567602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2965378E-02 (-0.2699156E-03) number of electron 184.0000068 magnetization augmentation part 6.1493067 magnetization Broyden mixing: rms(total) = 0.12608E-01 rms(broyden)= 0.12596E-01 rms(prec ) = 0.17108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 3.9243 2.4886 1.6456 1.0909 1.0909 1.0111 1.0111 0.8357 0.8357 0.6815 0.4346 0.4346 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20744.60073052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21337613 PAW double counting = 18945.44579080 -18800.99019359 entropy T*S EENTRO = 0.05033122 eigenvalues EBANDS = -2150.92177018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43209119 eV energy without entropy = -383.48242242 energy(sigma->0) = -383.44886827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1186393E-01 (-0.3641536E-03) number of electron 184.0000068 magnetization augmentation part 6.1482182 magnetization Broyden mixing: rms(total) = 0.12636E-01 rms(broyden)= 0.12597E-01 rms(prec ) = 0.15015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 4.3032 2.5223 1.9722 1.0884 1.0884 0.8552 0.8552 1.1440 0.9878 0.9878 0.5421 0.4308 0.4308 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20753.41336766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27398544 PAW double counting = 18934.81533003 -18790.35689223 entropy T*S EENTRO = 0.04924617 eigenvalues EBANDS = -2142.18336182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44395513 eV energy without entropy = -383.49320130 energy(sigma->0) = -383.46037052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6293166E-02 (-0.1342373E-03) number of electron 184.0000068 magnetization augmentation part 6.1485193 magnetization Broyden mixing: rms(total) = 0.56709E-02 rms(broyden)= 0.56516E-02 rms(prec ) = 0.74938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 4.7197 2.4377 2.2193 1.2465 1.0887 1.0887 0.8548 0.8548 1.0481 1.0481 0.7844 0.5330 0.4319 0.4319 0.3909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20756.41720896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28401617 PAW double counting = 18932.66996290 -18788.21107641 entropy T*S EENTRO = 0.04998684 eigenvalues EBANDS = -2139.19703377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45024829 eV energy without entropy = -383.50023513 energy(sigma->0) = -383.46691057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6816460E-02 (-0.5636933E-04) number of electron 184.0000068 magnetization augmentation part 6.1482351 magnetization Broyden mixing: rms(total) = 0.53317E-02 rms(broyden)= 0.53166E-02 rms(prec ) = 0.65066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 5.3724 2.5083 2.5083 1.4248 1.4248 1.1790 0.8613 0.8613 0.9688 0.9688 0.9366 0.9366 0.5192 0.4320 0.4320 0.3917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20758.70921164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28973793 PAW double counting = 18934.90988493 -18790.45119932 entropy T*S EENTRO = 0.05008719 eigenvalues EBANDS = -2136.91746878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45706475 eV energy without entropy = -383.50715194 energy(sigma->0) = -383.47376048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6546330E-02 (-0.4703313E-04) number of electron 184.0000068 magnetization augmentation part 6.1482237 magnetization Broyden mixing: rms(total) = 0.36570E-02 rms(broyden)= 0.36413E-02 rms(prec ) = 0.44033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 6.7471 3.0394 2.4203 1.3526 1.3526 1.3471 0.8557 0.8557 1.0435 1.0435 0.9527 0.9527 0.7082 0.4319 0.4319 0.5304 0.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20760.65095049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28736109 PAW double counting = 18937.25594736 -18792.79589592 entropy T*S EENTRO = 0.04991200 eigenvalues EBANDS = -2134.98109007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46361108 eV energy without entropy = -383.51352308 energy(sigma->0) = -383.48024842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3187502E-02 (-0.1616430E-04) number of electron 184.0000068 magnetization augmentation part 6.1482915 magnetization Broyden mixing: rms(total) = 0.22606E-02 rms(broyden)= 0.22545E-02 rms(prec ) = 0.27625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 6.9300 3.1732 2.3664 1.6047 1.5037 1.5037 1.1363 1.1363 0.8609 0.8609 0.9339 0.9339 0.8522 0.7240 0.4318 0.4318 0.5268 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20761.66450766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28556458 PAW double counting = 18937.72874360 -18793.26824664 entropy T*S EENTRO = 0.05011967 eigenvalues EBANDS = -2133.96957707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46679858 eV energy without entropy = -383.51691825 energy(sigma->0) = -383.48350514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2879728E-02 (-0.1576072E-04) number of electron 184.0000068 magnetization augmentation part 6.1481281 magnetization Broyden mixing: rms(total) = 0.14739E-02 rms(broyden)= 0.14648E-02 rms(prec ) = 0.17634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 7.5029 3.8522 2.3957 2.3957 1.3424 1.3424 1.1885 1.1885 0.8592 0.8592 0.9806 0.9806 0.8807 0.8807 0.6936 0.4318 0.4318 0.5273 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20761.92874784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28165771 PAW double counting = 18939.29277120 -18794.83236857 entropy T*S EENTRO = 0.05008825 eigenvalues EBANDS = -2133.70418400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46967831 eV energy without entropy = -383.51976657 energy(sigma->0) = -383.48637440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1900326E-02 (-0.1075818E-04) number of electron 184.0000068 magnetization augmentation part 6.1480343 magnetization Broyden mixing: rms(total) = 0.16117E-02 rms(broyden)= 0.16101E-02 rms(prec ) = 0.18023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 7.7761 4.1193 2.4352 2.4352 1.4160 1.4160 1.2040 1.2040 0.8616 0.8616 1.1093 0.9325 0.9325 0.8583 0.8583 0.7049 0.4318 0.4318 0.5275 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.10027120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27744858 PAW double counting = 18940.70077511 -18796.24034452 entropy T*S EENTRO = 0.05007592 eigenvalues EBANDS = -2133.53036745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47157864 eV energy without entropy = -383.52165456 energy(sigma->0) = -383.48827061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4236151E-03 (-0.1253538E-05) number of electron 184.0000068 magnetization augmentation part 6.1480852 magnetization Broyden mixing: rms(total) = 0.60452E-03 rms(broyden)= 0.59974E-03 rms(prec ) = 0.72863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5863 7.9940 4.5629 2.5861 2.5861 1.5330 1.5330 0.8608 0.8608 1.2092 1.2092 1.1558 1.0462 1.0462 0.8817 0.8817 0.8417 0.7411 0.4318 0.4318 0.5271 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.15101396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27658033 PAW double counting = 18940.51206461 -18796.05150141 entropy T*S EENTRO = 0.05011240 eigenvalues EBANDS = -2133.47934915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47200225 eV energy without entropy = -383.52211465 energy(sigma->0) = -383.48870639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4754741E-03 (-0.2641035E-05) number of electron 184.0000068 magnetization augmentation part 6.1481551 magnetization Broyden mixing: rms(total) = 0.88967E-03 rms(broyden)= 0.88678E-03 rms(prec ) = 0.98662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5987 8.2393 4.9724 2.6585 2.6585 1.4502 1.4502 1.2934 1.2934 1.3240 0.8610 0.8610 1.0028 1.0028 0.9333 0.9333 0.8695 0.8695 0.7143 0.4318 0.4318 0.5272 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.17862042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27546294 PAW double counting = 18939.93639156 -18795.47572181 entropy T*S EENTRO = 0.05009902 eigenvalues EBANDS = -2133.45119396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47247773 eV energy without entropy = -383.52257675 energy(sigma->0) = -383.48917740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1356397E-03 (-0.3033608E-06) number of electron 184.0000068 magnetization augmentation part 6.1481046 magnetization Broyden mixing: rms(total) = 0.39790E-03 rms(broyden)= 0.39377E-03 rms(prec ) = 0.46094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6304 8.5013 5.2060 2.7391 2.7391 1.7100 1.7100 1.3485 1.3485 0.8612 0.8612 1.0987 1.0987 1.1078 1.1078 0.8884 0.8884 0.8920 0.8920 0.7168 0.4318 0.4318 0.5272 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.20037802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27587463 PAW double counting = 18940.04408566 -18795.58354431 entropy T*S EENTRO = 0.05007463 eigenvalues EBANDS = -2133.42983089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47261337 eV energy without entropy = -383.52268800 energy(sigma->0) = -383.48930491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1352600E-03 (-0.5013656E-06) number of electron 184.0000068 magnetization augmentation part 6.1480850 magnetization Broyden mixing: rms(total) = 0.26316E-03 rms(broyden)= 0.26292E-03 rms(prec ) = 0.30199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6470 8.5281 5.7205 3.1619 2.5347 2.3469 1.4078 1.4078 1.1539 1.1539 0.8611 0.8611 1.1697 1.0577 1.0577 1.0454 0.8871 0.8871 0.8928 0.8928 0.7169 0.4318 0.4318 0.5272 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.22054696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27585522 PAW double counting = 18939.80718166 -18795.34669003 entropy T*S EENTRO = 0.05008096 eigenvalues EBANDS = -2133.40973441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47274863 eV energy without entropy = -383.52282958 energy(sigma->0) = -383.48944228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5931390E-04 (-0.2000071E-06) number of electron 184.0000068 magnetization augmentation part 6.1480977 magnetization Broyden mixing: rms(total) = 0.25592E-03 rms(broyden)= 0.25451E-03 rms(prec ) = 0.28710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6502 8.5515 5.8262 3.3115 2.5732 2.4138 1.5252 1.5252 1.2450 1.2450 0.8613 0.8613 1.0733 1.0733 1.1146 1.1146 0.8900 0.8900 0.9057 0.8761 0.8761 0.7197 0.4318 0.4318 0.5272 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.22678027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27582935 PAW double counting = 18939.77265778 -18795.31217362 entropy T*S EENTRO = 0.05008711 eigenvalues EBANDS = -2133.40353322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47280794 eV energy without entropy = -383.52289505 energy(sigma->0) = -383.48950364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3375843E-04 (-0.1320377E-06) number of electron 184.0000068 magnetization augmentation part 6.1481088 magnetization Broyden mixing: rms(total) = 0.19157E-03 rms(broyden)= 0.19147E-03 rms(prec ) = 0.21176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6985 8.6875 6.3388 3.8639 2.5798 2.5798 1.7072 1.7072 1.2510 1.2510 1.1249 1.1249 0.8613 0.8613 1.1138 1.1138 0.9201 0.9201 0.9555 0.9555 0.8702 0.8702 0.7192 0.4318 0.4318 0.5272 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.23241142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27576834 PAW double counting = 18939.74832094 -18795.28782097 entropy T*S EENTRO = 0.05008024 eigenvalues EBANDS = -2133.39788377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47284170 eV energy without entropy = -383.52292194 energy(sigma->0) = -383.48953511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2544285E-04 (-0.1007180E-06) number of electron 184.0000068 magnetization augmentation part 6.1481088 magnetization Broyden mixing: rms(total) = 0.15013E-03 rms(broyden)= 0.15008E-03 rms(prec ) = 0.16194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6955 8.7127 6.6045 4.1305 2.6456 2.6456 1.8474 1.0647 1.0647 1.4073 1.2424 1.2424 0.8611 0.8611 1.1035 1.1035 1.2125 0.9077 0.9077 1.0483 0.8964 0.8964 0.8689 0.7202 0.4318 0.4318 0.5272 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.23964662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27578354 PAW double counting = 18939.78352326 -18795.32302962 entropy T*S EENTRO = 0.05008167 eigenvalues EBANDS = -2133.39068432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47286714 eV energy without entropy = -383.52294881 energy(sigma->0) = -383.48956103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6407554E-05 (-0.3448901E-07) number of electron 184.0000068 magnetization augmentation part 6.1481088 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.12939934 -Hartree energ DENC = -20762.24189549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27581255 PAW double counting = 18939.81707852 -18795.35659432 entropy T*S EENTRO = 0.05008296 eigenvalues EBANDS = -2133.38846270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47287355 eV energy without entropy = -383.52295651 energy(sigma->0) = -383.48956787 -------------------------------------------------------------------------------------------------------- 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 -57.5814 2 -57.4162 3 -57.9641 4 -57.6517 5 -57.5657 6 -58.0304 7 -93.0605 8 -93.5184 9 -93.0447 10 -92.7826 11 -92.7650 12 -93.1843 13 -93.5820 14 -93.1379 15 -92.8214 16 -92.7885 17 -79.3628 18 -79.7095 19 -80.4275 20 -80.2397 21 -79.5405 22 -79.8193 23 -80.5130 24 -80.2928 25 -71.9752 26 -72.2174 27 -72.2351 28 -71.9360 29 -72.1510 30 -72.3269 31 -41.6983 32 -41.6038 33 -43.4089 34 -41.2149 35 -41.1709 36 -41.2738 37 -41.7618 38 -41.7982 39 -41.7319 40 -44.7526 41 -44.6869 42 -39.7473 43 -39.7256 44 -39.7167 45 -39.7578 46 -39.7128 47 -39.7980 48 -42.9122 49 -42.9320 50 -42.8878 51 -42.9556 52 -41.7771 53 -41.6911 54 -43.5691 55 -41.3940 56 -41.3487 57 -41.4966 58 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-5.8882 2.00001 89 -5.3890 2.05766 90 -5.3883 2.05712 91 -5.3415 1.98166 92 -5.3164 1.90355 93 -0.8342 -0.00000 94 -0.7610 -0.00000 95 -0.3740 -0.00000 96 -0.3128 -0.00000 97 -0.1971 -0.00000 98 -0.1089 -0.00000 99 -0.0453 -0.00000 100 -0.0154 -0.00000 101 0.1508 0.00000 102 0.2515 0.00000 103 0.2859 0.00000 104 0.3418 0.00000 105 0.3852 0.00000 106 0.4069 0.00000 107 0.5217 0.00000 108 0.5343 0.00000 109 0.5596 0.00000 110 0.6141 0.00000 111 0.6497 0.00000 112 0.6684 0.00000 113 0.6780 0.00000 114 0.7048 0.00000 115 0.7521 0.00000 116 0.7796 0.00000 117 0.8063 0.00000 118 0.8207 0.00000 119 0.8389 0.00000 120 0.8565 0.00000 121 0.9106 0.00000 122 0.9219 0.00000 123 0.9358 0.00000 124 1.0517 0.00000 125 1.0658 0.00000 126 1.0838 0.00000 127 1.0954 0.00000 128 1.1186 0.00000 129 1.1611 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 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.251 -3.072 0.101 0.202 -0.037 0.015 0.031 -0.006 -3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4994.38408 3985.69691 5425.03560 644.40824 -456.85791 1348.57207 Hartree 6971.92005 6119.14362 7671.18362 545.75121 -384.42239 1299.47249 E(xc) -723.87251 -724.17227 -723.97305 0.27301 -0.29801 -0.06479 Local -13957.62471-12093.90294-15063.85473 -1182.52869 819.56531 -2650.01850 n-local -65.34334 -62.89443 -64.57384 -0.11503 -0.27151 -1.36001 augment 10.94597 10.19938 10.07263 -0.35136 1.46517 -0.04947 Kinetic 2746.40411 2742.27572 2722.36648 -7.10046 20.82092 3.83264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4236215 -10.8912766 -10.9805485 0.3369221 0.0015653 0.3844360 in kB -1.8556100 -1.9388618 -1.9547540 0.0599788 0.0002786 0.0684372 external PRESSURE = -1.9164086 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 ----------------------------------------------------------------------------------------------- 0.978E+02 -.311E+02 -.107E+03 -.967E+02 0.297E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.224E-04 -.187E-04 0.568E-04 0.567E+02 0.183E+03 0.277E+02 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-.212E-04 -.287E+02 -.579E+02 -.552E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 -.114E-04 -.259E-04 -.941E-05 -.761E+02 0.573E+02 -.449E+02 0.817E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 -.248E-04 0.245E-04 -.298E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.122E-03 0.645E-04 -.659E-04 -.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.540E+01 -.431E+01 0.503E-04 -.705E-04 0.109E-03 ----------------------------------------------------------------------------------------------- 0.388E+02 -.584E+02 -.319E+02 0.284E-13 0.853E-13 -.277E-12 -.388E+02 0.584E+02 0.319E+02 0.273E-03 0.232E-04 -.367E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30934 10.55546 4.77362 0.008387 -0.002666 0.005422 7.86804 7.95168 4.04205 -0.005072 -0.008315 0.003756 3.96208 9.13071 3.29358 0.002079 0.001825 0.000600 19.49994 12.76304 7.41553 0.024616 0.001309 -0.004184 16.61462 11.61137 7.44807 -0.004602 -0.034585 0.041912 17.99851 15.50417 7.41345 -0.000872 0.005918 -0.005107 7.92666 9.81512 4.14725 -0.006999 -0.014227 -0.013355 4.90904 10.72433 3.55909 -0.005144 0.014785 -0.004130 10.66999 10.79991 5.28840 -0.009880 0.024377 0.003041 13.33807 9.50543 5.29372 -0.017841 0.019186 -0.039333 11.10156 8.45710 7.15493 -0.013902 -0.018576 0.014683 18.31859 11.48651 6.69966 0.026507 0.001019 0.059911 19.42551 14.49463 6.74213 0.034692 0.024504 0.012788 19.22225 8.43216 6.64391 -0.004091 0.000567 0.019503 17.27526 6.40453 5.58643 -0.019749 0.008819 0.018557 17.12028 7.32173 8.51212 0.023021 0.012463 0.036052 8.30290 10.47350 2.67837 0.009949 -0.008804 -0.010607 9.12586 10.22157 5.21020 -0.008591 0.006512 0.006809 5.64351 11.24194 2.14447 -0.004909 -0.005835 0.012556 3.84844 11.94603 3.96510 0.009481 -0.001500 -0.001528 18.23688 11.65201 5.05522 -0.016377 0.005141 0.000270 18.90663 9.99048 7.06233 0.014865 0.005709 -0.007568 19.30042 14.27846 5.08561 0.002040 -0.006811 -0.016354 20.85379 15.32293 6.97740 -0.008398 0.021061 0.012189 11.70933 9.54120 5.91416 0.033905 -0.010730 -0.023334 10.22731 9.21276 8.43557 -0.015854 0.001410 0.002781 13.98177 11.10580 5.37323 0.008143 0.056523 -0.026830 17.86084 7.38943 6.91561 0.010057 -0.000021 -0.028711 18.17754 7.69740 9.81697 -0.007308 -0.011286 -0.013178 18.32499 5.15034 5.02687 0.004144 0.007720 -0.013260 5.96102 9.98283 5.65060 -0.000462 0.005386 -0.001142 6.54543 11.57212 5.13604 -0.002469 -0.002926 -0.003936 7.53912 10.87983 2.21778 -0.008266 -0.000434 -0.003319 7.71314 7.49097 5.02890 -0.005372 -0.005662 0.010746 8.81930 7.57023 3.64102 0.002256 -0.000626 -0.002588 7.06480 7.60993 3.37157 -0.001597 0.001737 -0.001837 3.16693 9.25520 2.54256 -0.002036 0.001515 -0.000740 3.49578 8.77622 4.22636 -0.001874 0.002780 0.000396 4.63383 8.33448 2.93928 -0.000915 -0.008293 -0.001452 5.08796 11.70393 1.49719 -0.007932 0.006506 -0.006009 2.99654 11.69916 4.35507 -0.005176 -0.009976 0.004401 11.16261 11.19940 3.94127 0.000697 0.002107 -0.006738 10.63706 11.97686 6.20442 -0.003439 -0.001470 0.001655 14.06663 8.46583 6.08611 0.003759 -0.005897 0.001988 13.40849 9.15838 3.84378 -0.023153 -0.039396 -0.016198 10.15803 7.47428 6.54994 -0.004571 -0.008170 0.000444 12.28658 7.77183 7.74275 -0.002223 0.002806 -0.002479 9.27880 9.54274 8.27094 0.003296 -0.007072 -0.002235 10.70694 9.82128 9.09509 0.000880 0.005051 0.005869 14.68930 11.39942 4.70142 -0.027101 -0.039199 -0.030164 14.15597 11.54862 6.27261 -0.077000 0.005642 -0.008282 19.37362 12.79193 8.51141 0.006734 0.002177 -0.000367 20.52132 12.38792 7.22889 0.032217 0.015114 0.001025 18.61164 12.49615 4.72531 -0.007257 -0.002803 0.000641 16.61020 11.41276 8.53028 0.044941 0.031660 0.001977 15.96810 10.86148 6.96967 0.017806 -0.014983 0.031796 16.17192 12.60486 7.27469 0.008332 -0.003603 0.016310 17.97573 16.51274 6.97234 0.002187 -0.002032 0.001755 18.05999 15.61442 8.50770 0.004223 0.002198 -0.004441 17.03632 15.02141 7.18608 -0.008648 -0.000070 -0.001146 19.53803 15.02701 4.51588 0.002497 0.000594 -0.001656 20.86503 16.02335 7.64772 -0.002315 -0.014200 -0.014348 19.56760 8.33201 5.19279 0.002470 -0.001095 -0.003875 20.39795 8.02514 7.46611 0.001066 -0.002844 0.000094 16.02143 5.76473 6.07939 0.008240 0.006023 -0.002900 17.02917 7.26129 4.39311 0.001896 0.006165 -0.004833 16.00439 8.30941 8.60698 -0.001158 -0.008275 0.003349 16.60618 5.93262 8.68751 0.000451 -0.006475 -0.000085 18.37492 8.66960 10.04001 -0.001394 0.000087 -0.002076 18.98884 7.11594 10.01390 -0.008939 0.007399 -0.002476 19.06325 5.37172 4.36271 -0.003208 -0.003988 -0.001080 18.61050 4.39431 5.64488 0.000259 -0.010951 0.000604 ----------------------------------------------------------------------------------- total drift: -0.001338 -0.011594 -0.001510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4728735504 eV energy without entropy= -383.5229565094 energy(sigma->0) = -383.48956787 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.985 0.239 1.903 11 0.679 0.982 0.235 1.897 12 0.666 0.962 0.337 1.965 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.274 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.234 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 705.174 User time (sec): 634.864 System time (sec): 70.310 Elapsed time (sec): 708.400 Maximum memory used (kb): 1305092. Average memory used (kb): N/A Minor page faults: 385583 Major page faults: 0 Voluntary context switches: 12535