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 02:15:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.458 0.495 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.343 0.539 0.523- 17 1.65 18 1.66 2 1.87 1 1.87 8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.65 18 0.287 0.538 0.516- 9 1.63 7 1.66 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.629 0.326- 41 0.98 8 1.66 21 0.533 0.603 0.383- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.65 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.385 0.614 0.589- 17 0.98 34 0.353 0.416 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.494 0.505 0.391- 3 1.09 38 0.448 0.471 0.330- 3 1.10 39 0.451 0.460 0.448- 3 1.10 40 0.471 0.625 0.513- 19 0.97 41 0.471 0.628 0.312- 20 0.98 42 0.235 0.586 0.638- 9 1.50 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.659 0.608 0.369- 4 1.10 53 0.624 0.627 0.277- 4 1.11 54 0.537 0.652 0.378- 21 0.99 55 0.625 0.505 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.606 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365576050 0.565973310 0.412695120 0.361327390 0.454240690 0.557833640 0.457610490 0.495336720 0.393493700 0.625610600 0.626743620 0.350388450 0.593080920 0.532203020 0.502897920 0.637572180 0.732121260 0.504281090 0.342545160 0.539463680 0.523188630 0.427130710 0.576407780 0.408181570 0.237182070 0.542252760 0.557240430 0.195008260 0.455795950 0.698977140 0.217992590 0.396386230 0.516450080 0.582697130 0.564409640 0.387926320 0.619582010 0.715126630 0.387088730 0.576280270 0.439279970 0.247847800 0.545166660 0.304940040 0.314468880 0.643386210 0.335864010 0.316233510 0.355653390 0.596067860 0.599155260 0.287378740 0.537886650 0.516037060 0.440154940 0.611841980 0.506747480 0.439619760 0.628618090 0.325517830 0.533379750 0.602900980 0.382698110 0.582715820 0.499984480 0.320788660 0.564678760 0.730116370 0.375651270 0.647100540 0.764555550 0.317132300 0.217463560 0.464086700 0.591517310 0.211890790 0.417600990 0.405998080 0.144524800 0.494763120 0.719299730 0.588784210 0.361244590 0.290973710 0.684431130 0.382069450 0.265003770 0.521352760 0.261902810 0.227462910 0.355846730 0.530291400 0.360240870 0.350264550 0.614364770 0.395462160 0.385484510 0.614495690 0.589472250 0.352692410 0.415594860 0.508553150 0.345645860 0.440335470 0.621532750 0.397673730 0.452945390 0.567829490 0.493518090 0.504898090 0.390537780 0.448235620 0.471125270 0.330338030 0.451420480 0.459956620 0.448155380 0.471119930 0.625282500 0.513359210 0.471424210 0.628223590 0.311885570 0.235379870 0.586405600 0.637598770 0.208179330 0.570338100 0.485731900 0.188300520 0.382724060 0.713278600 0.226516970 0.484997140 0.765040410 0.261249420 0.359800020 0.522278990 0.180363820 0.351816430 0.543101560 0.238903900 0.432307390 0.370026290 0.183892170 0.441053640 0.383930250 0.143770810 0.544404180 0.734156650 0.116514760 0.481029230 0.685653730 0.659017830 0.608498710 0.369036720 0.624380260 0.627420300 0.276741610 0.536759730 0.652035680 0.378450730 0.625154840 0.505492730 0.505999230 0.566813750 0.496812270 0.522935240 0.593878910 0.572769270 0.552467360 0.632305220 0.784901170 0.522411170 0.673157880 0.720706750 0.513617180 0.618577970 0.701571970 0.552032850 0.554017580 0.775840840 0.372570120 0.665059690 0.800163550 0.342156170 0.528639210 0.437297740 0.219104150 0.605557420 0.455344880 0.170412190 0.565129360 0.254151780 0.375609320 0.508358280 0.342926260 0.357723570 0.652667300 0.341968460 0.413719720 0.647224860 0.264447540 0.288058160 0.697754450 0.422810260 0.295326310 0.687423520 0.384988780 0.197693120 0.499019100 0.284974070 0.186544210 0.538749800 0.226238890 0.193602180 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) 0.36557605 0.56597331 0.41269512 0.36132739 0.45424069 0.55783364 0.45761049 0.49533672 0.39349370 0.62561060 0.62674362 0.35038845 0.59308092 0.53220302 0.50289792 0.63757218 0.73212126 0.50428109 0.34254516 0.53946368 0.52318863 0.42713071 0.57640778 0.40818157 0.23718207 0.54225276 0.55724043 0.19500826 0.45579595 0.69897714 0.21799259 0.39638623 0.51645008 0.58269713 0.56440964 0.38792632 0.61958201 0.71512663 0.38708873 0.57628027 0.43927997 0.24784780 0.54516666 0.30494004 0.31446888 0.64338621 0.33586401 0.31623351 0.35565339 0.59606786 0.59915526 0.28737874 0.53788665 0.51603706 0.44015494 0.61184198 0.50674748 0.43961976 0.62861809 0.32551783 0.53337975 0.60290098 0.38269811 0.58271582 0.49998448 0.32078866 0.56467876 0.73011637 0.37565127 0.64710054 0.76455555 0.31713230 0.21746356 0.46408670 0.59151731 0.21189079 0.41760099 0.40599808 0.14452480 0.49476312 0.71929973 0.58878421 0.36124459 0.29097371 0.68443113 0.38206945 0.26500377 0.52135276 0.26190281 0.22746291 0.35584673 0.53029140 0.36024087 0.35026455 0.61436477 0.39546216 0.38548451 0.61449569 0.58947225 0.35269241 0.41559486 0.50855315 0.34564586 0.44033547 0.62153275 0.39767373 0.45294539 0.56782949 0.49351809 0.50489809 0.39053778 0.44823562 0.47112527 0.33033803 0.45142048 0.45995662 0.44815538 0.47111993 0.62528250 0.51335921 0.47142421 0.62822359 0.31188557 0.23537987 0.58640560 0.63759877 0.20817933 0.57033810 0.48573190 0.18830052 0.38272406 0.71327860 0.22651697 0.48499714 0.76504041 0.26124942 0.35980002 0.52227899 0.18036382 0.35181643 0.54310156 0.23890390 0.43230739 0.37002629 0.18389217 0.44105364 0.38393025 0.14377081 0.54440418 0.73415665 0.11651476 0.48102923 0.68565373 0.65901783 0.60849871 0.36903672 0.62438026 0.62742030 0.27674161 0.53675973 0.65203568 0.37845073 0.62515484 0.50549273 0.50599923 0.56681375 0.49681227 0.52293524 0.59387891 0.57276927 0.55246736 0.63230522 0.78490117 0.52241117 0.67315788 0.72070675 0.51361718 0.61857797 0.70157197 0.55203285 0.55401758 0.77584084 0.37257012 0.66505969 0.80016355 0.34215617 0.52863921 0.43729774 0.21910415 0.60555742 0.45534488 0.17041219 0.56512936 0.25415178 0.37560932 0.50835828 0.34292626 0.35772357 0.65266730 0.34196846 0.41371972 0.64722486 0.26444754 0.28805816 0.69775445 0.42281026 0.29532631 0.68742352 0.38498878 0.19769312 0.49901910 0.28497407 0.18654421 0.53874980 0.22623889 0.19360218 position of ions in cartesian coordinates (Angst): 10.96728150 11.31946620 6.19042680 10.83982170 9.08481380 8.36750460 13.72831470 9.90673440 5.90240550 18.76831800 12.53487240 5.25582675 17.79242760 10.64406040 7.54346880 19.12716540 14.64242520 7.56421635 10.27635480 10.78927360 7.84782945 12.81392130 11.52815560 6.12272355 7.11546210 10.84505520 8.35860645 5.85024780 9.11591900 10.48465710 6.53977770 7.92772460 7.74675120 17.48091390 11.28819280 5.81889480 18.58746030 14.30253260 5.80633095 17.28840810 8.78559940 3.71771700 16.35499980 6.09880080 4.71703320 19.30158630 6.71728020 4.74350265 10.66960170 11.92135720 8.98732890 8.62136220 10.75773300 7.74055590 13.20464820 12.23683960 7.60121220 13.18859280 12.57236180 4.88276745 16.00139250 12.05801960 5.74047165 17.48147460 9.99968960 4.81182990 16.94036280 14.60232740 5.63476905 19.41301620 15.29111100 4.75698450 6.52390680 9.28173400 8.87275965 6.35672370 8.35201980 6.08997120 4.33574400 9.89526240 10.78949595 17.66352630 7.22489180 4.36460565 20.53293390 7.64138900 3.97505655 15.64058280 5.23805620 3.41194365 10.67540190 10.60582800 5.40361305 10.50793650 12.28729540 5.93193240 11.56453530 12.28991380 8.84208375 10.58077230 8.31189720 7.62829725 10.36937580 8.80670940 9.32299125 11.93021190 9.05890780 8.51744235 14.80554270 10.09796180 5.85806670 13.44706860 9.42250540 4.95507045 13.54261440 9.19913240 6.72233070 14.13359790 12.50565000 7.70038815 14.14272630 12.56447180 4.67828355 7.06139610 11.72811200 9.56398155 6.24537990 11.40676200 7.28597850 5.64901560 7.65448120 10.69917900 6.79550910 9.69994280 11.47560615 7.83748260 7.19600040 7.83418485 5.41091460 7.03632860 8.14652340 7.16711700 8.64614780 5.55039435 5.51676510 8.82107280 5.75895375 4.31312430 10.88808360 11.01234975 3.49544280 9.62058460 10.28480595 19.77053490 12.16997420 5.53555080 18.73140780 12.54840600 4.15112415 16.10279190 13.04071360 5.67676095 18.75464520 10.10985460 7.58998845 17.00441250 9.93624540 7.84402860 17.81636730 11.45538540 8.28701040 18.96915660 15.69802340 7.83616755 20.19473640 14.41413500 7.70425770 18.55733910 14.03143940 8.28049275 16.62052740 15.51681680 5.58855180 19.95179070 16.00327100 5.13234255 15.85917630 8.74595480 3.28656225 18.16672260 9.10689760 2.55618285 16.95388080 5.08303560 5.63413980 15.25074840 6.85852520 5.36585355 19.58001900 6.83936920 6.20579580 19.41674580 5.28895080 4.32087240 20.93263350 8.45620520 4.42989465 20.62270560 7.69977560 2.96539680 14.97057300 5.69948140 2.79816315 16.16249400 4.52477780 2.90403270 -------------------------------------------------------------------------------------------------------- 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 1508463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 4255 (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 : 322 total energy-change (2. order) : 0.1512220E+04 (-0.4353866E+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 = 16141.88197030 -Hartree energ DENC = -21658.67253977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14497260 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04192084 eigenvalues EBANDS = -1041.02586738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.22040878 eV energy without entropy = 1512.17848793 energy(sigma->0) = 1512.20643516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258908E+04 (-0.1181678E+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 = 16141.88197030 -Hartree energ DENC = -21658.67253977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14497260 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04484391 eigenvalues EBANDS = -2299.93666343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.31253579 eV energy without entropy = 253.26769188 energy(sigma->0) = 253.29758782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6079091E+03 (-0.6041764E+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 = 16141.88197030 -Hartree energ DENC = -21658.67253977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14497260 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02624735 eigenvalues EBANDS = -2907.82719848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.59659582 eV energy without entropy = -354.62284317 energy(sigma->0) = -354.60534494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7843801E+02 (-0.7810403E+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 = 16141.88197030 -Hartree energ DENC = -21658.67253977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14497260 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03362581 eigenvalues EBANDS = -2986.27259147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03461035 eV energy without entropy = -433.06823616 energy(sigma->0) = -433.04581896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1865438E+01 (-0.1861956E+01) number of electron 184.0000063 magnetization augmentation part 8.2845702 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44181E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -21658.67253977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14497260 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03396461 eigenvalues EBANDS = -2988.13836828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90004836 eV energy without entropy = -434.93401297 energy(sigma->0) = -434.91136990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4578453E+02 (-0.1482398E+02) number of electron 184.0000054 magnetization augmentation part 6.4075089 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22083.51192433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.38914384 PAW double counting = 10129.34652817 -9983.84886580 entropy T*S EENTRO = 0.04278584 eigenvalues EBANDS = -2537.65686325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.11551964 eV energy without entropy = -389.15830547 energy(sigma->0) = -389.12978158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3473222E+01 (-0.1256109E+01) number of electron 184.0000054 magnetization augmentation part 6.1093493 magnetization Broyden mixing: rms(total) = 0.10357E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 1.2914 1.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22224.38994621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61285967 PAW double counting = 15059.81833664 -14915.06553923 entropy T*S EENTRO = 0.04709527 eigenvalues EBANDS = -2400.78877920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.64229716 eV energy without entropy = -385.68939243 energy(sigma->0) = -385.65799558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1412517E+01 (-0.2205381E+00) number of electron 184.0000055 magnetization augmentation part 6.2093128 magnetization Broyden mixing: rms(total) = 0.42134E+00 rms(broyden)= 0.42129E+00 rms(prec ) = 0.44000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.3038 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22295.41839118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54470007 PAW double counting = 17265.23912785 -17120.70099013 entropy T*S EENTRO = 0.02645358 eigenvalues EBANDS = -2332.04435631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.22978023 eV energy without entropy = -384.25623381 energy(sigma->0) = -384.23859809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5690659E+00 (-0.6931036E-01) number of electron 184.0000054 magnetization augmentation part 6.1768178 magnetization Broyden mixing: rms(total) = 0.10320E+00 rms(broyden)= 0.10304E+00 rms(prec ) = 0.12262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.3080 1.1310 0.9885 0.9885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22379.82856765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84351049 PAW double counting = 18974.17684778 -18829.96059387 entropy T*S EENTRO = 0.03665900 eigenvalues EBANDS = -2251.05224597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66071432 eV energy without entropy = -383.69737332 energy(sigma->0) = -383.67293399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3952831E-01 (-0.2790885E-01) number of electron 184.0000054 magnetization augmentation part 6.1658294 magnetization Broyden mixing: rms(total) = 0.79362E-01 rms(broyden)= 0.79195E-01 rms(prec ) = 0.95947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 2.2350 1.5081 1.0478 1.0478 0.5865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22397.20417869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26958122 PAW double counting = 19016.11018853 -18871.85119637 entropy T*S EENTRO = 0.03655318 eigenvalues EBANDS = -2234.10580977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62118601 eV energy without entropy = -383.65773919 energy(sigma->0) = -383.63337040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3454117E-01 (-0.2677853E-02) number of electron 184.0000054 magnetization augmentation part 6.1657532 magnetization Broyden mixing: rms(total) = 0.54052E-01 rms(broyden)= 0.54023E-01 rms(prec ) = 0.69534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.2081 1.6524 1.1398 1.1398 0.9258 0.7159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22411.22269763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49305344 PAW double counting = 19000.13106569 -18855.81079299 entropy T*S EENTRO = 0.04072335 eigenvalues EBANDS = -2220.34167260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58664484 eV energy without entropy = -383.62736819 energy(sigma->0) = -383.60021929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1340840E-01 (-0.1138098E-01) number of electron 184.0000054 magnetization augmentation part 6.1651071 magnetization Broyden mixing: rms(total) = 0.78690E-01 rms(broyden)= 0.78403E-01 rms(prec ) = 0.90355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 2.3841 2.3841 1.1399 1.1399 1.0153 0.5269 0.5269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22428.06231367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80147956 PAW double counting = 19000.15612460 -18855.79623639 entropy T*S EENTRO = 0.04031984 eigenvalues EBANDS = -2203.83628628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57323644 eV energy without entropy = -383.61355628 energy(sigma->0) = -383.58667639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1875626E-01 (-0.8688858E-02) number of electron 184.0000054 magnetization augmentation part 6.1649925 magnetization Broyden mixing: rms(total) = 0.22865E-01 rms(broyden)= 0.22411E-01 rms(prec ) = 0.33740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 2.5975 2.5975 1.0948 1.0948 0.9689 0.9689 0.5141 0.5141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22443.25784268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03606732 PAW double counting = 18986.13518335 -18841.72988444 entropy T*S EENTRO = 0.04017839 eigenvalues EBANDS = -2188.90185803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55448018 eV energy without entropy = -383.59465857 energy(sigma->0) = -383.56787298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3208830E-02 (-0.9892077E-03) number of electron 184.0000054 magnetization augmentation part 6.1620794 magnetization Broyden mixing: rms(total) = 0.17415E-01 rms(broyden)= 0.17369E-01 rms(prec ) = 0.26079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.9901 2.6183 1.0681 1.0681 1.0745 1.0745 0.7041 0.5235 0.5235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22453.59318469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18268038 PAW double counting = 18974.40377488 -18829.98617310 entropy T*S EENTRO = 0.04100360 eigenvalues EBANDS = -2178.72946597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55768901 eV energy without entropy = -383.59869261 energy(sigma->0) = -383.57135688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5474363E-02 (-0.7195653E-03) number of electron 184.0000054 magnetization augmentation part 6.1595639 magnetization Broyden mixing: rms(total) = 0.25287E-01 rms(broyden)= 0.25210E-01 rms(prec ) = 0.31087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 3.4271 2.5520 1.3306 1.3306 1.0396 1.0396 0.9050 0.5166 0.5166 0.3647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22462.99479017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29088743 PAW double counting = 18957.33969420 -18812.90975581 entropy T*S EENTRO = 0.03953716 eigenvalues EBANDS = -2169.45241208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56316337 eV energy without entropy = -383.60270053 energy(sigma->0) = -383.57634243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8433837E-02 (-0.7508643E-03) number of electron 184.0000054 magnetization augmentation part 6.1591191 magnetization Broyden mixing: rms(total) = 0.18283E-01 rms(broyden)= 0.18133E-01 rms(prec ) = 0.21967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 4.0192 2.4399 2.1632 0.9720 0.9720 1.1041 1.0229 1.0229 0.5082 0.5082 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22470.66855926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35304380 PAW double counting = 18944.83240880 -18800.39690331 entropy T*S EENTRO = 0.04221416 eigenvalues EBANDS = -2161.85747730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57159721 eV energy without entropy = -383.61381137 energy(sigma->0) = -383.58566860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1068614E-01 (-0.4785104E-03) number of electron 184.0000054 magnetization augmentation part 6.1588631 magnetization Broyden mixing: rms(total) = 0.11052E-01 rms(broyden)= 0.11023E-01 rms(prec ) = 0.13518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 5.0088 2.4476 2.4476 1.2364 1.2364 1.0782 1.0782 0.9054 0.9054 0.5081 0.5081 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22477.80667823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40419497 PAW double counting = 18940.15465383 -18795.71870886 entropy T*S EENTRO = 0.04189993 eigenvalues EBANDS = -2154.78132090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58228335 eV energy without entropy = -383.62418328 energy(sigma->0) = -383.59624999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1112371E-01 (-0.3704325E-03) number of electron 184.0000054 magnetization augmentation part 6.1598684 magnetization Broyden mixing: rms(total) = 0.65581E-02 rms(broyden)= 0.65136E-02 rms(prec ) = 0.77709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 5.3959 2.5005 2.5005 1.2408 1.2408 1.0298 1.0298 0.9718 0.8177 0.8177 0.5064 0.5064 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22482.59277376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41226393 PAW double counting = 18936.96812591 -18792.52858385 entropy T*S EENTRO = 0.04198202 eigenvalues EBANDS = -2150.01809721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59340706 eV energy without entropy = -383.63538908 energy(sigma->0) = -383.60740107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3814331E-02 (-0.6965912E-04) number of electron 184.0000054 magnetization augmentation part 6.1596138 magnetization Broyden mixing: rms(total) = 0.50708E-02 rms(broyden)= 0.50674E-02 rms(prec ) = 0.60013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 5.6521 2.5647 2.5647 1.2480 1.2480 0.8678 0.8678 1.0797 1.0027 1.0027 0.8020 0.5077 0.5077 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22483.63345243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41445746 PAW double counting = 18939.14806098 -18794.70888965 entropy T*S EENTRO = 0.04237953 eigenvalues EBANDS = -2148.98345317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59722139 eV energy without entropy = -383.63960091 energy(sigma->0) = -383.61134790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3693942E-02 (-0.2250011E-04) number of electron 184.0000054 magnetization augmentation part 6.1594003 magnetization Broyden mixing: rms(total) = 0.33916E-02 rms(broyden)= 0.33887E-02 rms(prec ) = 0.42467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 6.7035 3.1306 2.4425 1.5973 1.3040 1.3040 1.0835 1.0835 0.9921 0.9921 0.7953 0.7953 0.5075 0.5075 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22484.44086830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41159211 PAW double counting = 18942.78074889 -18798.34116205 entropy T*S EENTRO = 0.04254087 eigenvalues EBANDS = -2148.17744275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60091533 eV energy without entropy = -383.64345620 energy(sigma->0) = -383.61509562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6723767E-02 (-0.5181303E-04) number of electron 184.0000054 magnetization augmentation part 6.1592185 magnetization Broyden mixing: rms(total) = 0.26771E-02 rms(broyden)= 0.26677E-02 rms(prec ) = 0.30465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5877 7.0627 3.3280 2.3274 2.0528 1.3260 1.3260 0.9687 0.9687 1.0717 1.0717 0.8899 0.8899 0.7870 0.5074 0.5074 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22485.58497757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40095227 PAW double counting = 18948.59356435 -18804.15317703 entropy T*S EENTRO = 0.04313328 eigenvalues EBANDS = -2147.03081029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60763910 eV energy without entropy = -383.65077238 energy(sigma->0) = -383.62201686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1865651E-02 (-0.1572162E-04) number of electron 184.0000054 magnetization augmentation part 6.1587846 magnetization Broyden mixing: rms(total) = 0.20161E-02 rms(broyden)= 0.20151E-02 rms(prec ) = 0.22983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5678 7.3244 3.4358 2.2503 2.2503 1.1505 1.1505 1.1879 1.1879 1.0806 1.0806 0.9106 0.9106 0.5074 0.5074 0.7000 0.7000 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22485.80436096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39838965 PAW double counting = 18948.94239126 -18804.50220420 entropy T*S EENTRO = 0.04339288 eigenvalues EBANDS = -2146.81078927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60950475 eV energy without entropy = -383.65289763 energy(sigma->0) = -383.62396904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9010808E-03 (-0.6117576E-05) number of electron 184.0000054 magnetization augmentation part 6.1589735 magnetization Broyden mixing: rms(total) = 0.11143E-02 rms(broyden)= 0.11117E-02 rms(prec ) = 0.13959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 7.6622 3.7437 2.3425 2.3425 1.1221 1.1221 1.2877 1.2877 0.9148 0.9148 1.1163 0.9942 0.9942 0.8242 0.8242 0.5074 0.5074 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22485.88618950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39526350 PAW double counting = 18947.66179859 -18803.22128650 entropy T*S EENTRO = 0.04348464 eigenvalues EBANDS = -2146.72715246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61040583 eV energy without entropy = -383.65389047 energy(sigma->0) = -383.62490071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1206663E-02 (-0.4367764E-05) number of electron 184.0000054 magnetization augmentation part 6.1589618 magnetization Broyden mixing: rms(total) = 0.76098E-03 rms(broyden)= 0.75960E-03 rms(prec ) = 0.98923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6809 8.2495 4.4191 2.5737 2.5737 1.7960 1.1299 1.1299 1.2901 0.9828 0.9828 1.0015 1.0015 0.9049 0.8947 0.8374 0.8374 0.5074 0.5074 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.03399958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39378172 PAW double counting = 18948.05903444 -18803.61846953 entropy T*S EENTRO = 0.04368307 eigenvalues EBANDS = -2146.57931851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61161249 eV energy without entropy = -383.65529557 energy(sigma->0) = -383.62617352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.9165008E-03 (-0.5405933E-05) number of electron 184.0000054 magnetization augmentation part 6.1590235 magnetization Broyden mixing: rms(total) = 0.56811E-03 rms(broyden)= 0.56676E-03 rms(prec ) = 0.70855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6989 8.4920 4.9219 2.6734 2.5489 1.8906 1.0778 1.0778 1.2436 1.2436 1.0911 1.0911 0.9522 0.9522 0.8832 0.8832 0.8119 0.8119 0.5074 0.5074 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.13435889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39140141 PAW double counting = 18947.16649113 -18802.72569741 entropy T*S EENTRO = 0.04394418 eigenvalues EBANDS = -2146.47798531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61252899 eV energy without entropy = -383.65647318 energy(sigma->0) = -383.62717705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2170455E-03 (-0.2981897E-05) number of electron 184.0000054 magnetization augmentation part 6.1590157 magnetization Broyden mixing: rms(total) = 0.54816E-03 rms(broyden)= 0.54734E-03 rms(prec ) = 0.65137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 8.5235 4.9718 2.7608 2.5500 1.8305 1.0995 1.0995 1.2224 1.2224 1.0032 1.0032 1.0472 1.0472 0.9254 0.9254 0.7858 0.7858 0.5074 0.5074 0.3176 0.4780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.19145766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39154017 PAW double counting = 18947.21053761 -18802.76990666 entropy T*S EENTRO = 0.04416329 eigenvalues EBANDS = -2146.42129869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61274604 eV energy without entropy = -383.65690933 energy(sigma->0) = -383.62746713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.6324425E-04 (-0.2894956E-06) number of electron 184.0000054 magnetization augmentation part 6.1590005 magnetization Broyden mixing: rms(total) = 0.43657E-03 rms(broyden)= 0.43631E-03 rms(prec ) = 0.54688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 8.6393 5.1665 2.9464 2.4192 2.0807 1.2068 1.2068 0.9053 0.9053 1.2100 1.2100 1.1010 1.1010 0.8803 0.8803 0.8922 0.8922 0.8040 0.8040 0.5074 0.5074 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.21679590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39168041 PAW double counting = 18947.19400813 -18802.75332230 entropy T*S EENTRO = 0.04423624 eigenvalues EBANDS = -2146.39629176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61280928 eV energy without entropy = -383.65704553 energy(sigma->0) = -383.62755470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1082134E-03 (-0.3208965E-06) number of electron 184.0000054 magnetization augmentation part 6.1589954 magnetization Broyden mixing: rms(total) = 0.32467E-03 rms(broyden)= 0.32390E-03 rms(prec ) = 0.44664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7241 9.1325 5.6504 3.3455 2.3630 2.3630 1.5292 1.5292 1.0605 1.0605 1.1833 1.0838 1.0838 0.9969 0.9969 0.8744 0.8744 0.8428 0.8428 0.5074 0.5074 0.3176 0.7547 0.7547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.27212198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39203824 PAW double counting = 18947.20676170 -18802.76608699 entropy T*S EENTRO = 0.04441252 eigenvalues EBANDS = -2146.34159690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61291750 eV energy without entropy = -383.65733002 energy(sigma->0) = -383.62772167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8973650E-04 (-0.9887373E-06) number of electron 184.0000054 magnetization augmentation part 6.1589821 magnetization Broyden mixing: rms(total) = 0.54466E-03 rms(broyden)= 0.54377E-03 rms(prec ) = 0.62695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 9.1593 5.6729 3.3606 2.3656 2.3656 1.5440 1.5440 1.0683 1.0683 1.1761 1.0778 1.0778 0.9976 0.9976 0.8810 0.8810 0.8443 0.8443 0.5074 0.5074 0.7246 0.7246 0.3176 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.35224282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39228872 PAW double counting = 18947.18592789 -18802.74524774 entropy T*S EENTRO = 0.04469342 eigenvalues EBANDS = -2146.26210259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61300723 eV energy without entropy = -383.65770065 energy(sigma->0) = -383.62790504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.7706491E-05 (-0.7389224E-06) number of electron 184.0000054 magnetization augmentation part 6.1589821 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.88197030 -Hartree energ DENC = -22486.36754422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39233696 PAW double counting = 18947.17839279 -18802.73772654 entropy T*S EENTRO = 0.04475935 eigenvalues EBANDS = -2146.24690918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61301494 eV energy without entropy = -383.65777429 energy(sigma->0) = -383.62793472 -------------------------------------------------------------------------------------------------------- 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 -57.1678 2 -57.2339 3 -57.2474 4 -57.9969 5 -57.8953 6 -58.3341 7 -92.8671 8 -92.8871 9 -93.1100 10 -92.9480 11 -92.9206 12 -93.6040 13 -93.9234 14 -93.4204 15 -93.0136 16 -93.1523 17 -79.1774 18 -79.6774 19 -79.8482 20 -79.4723 21 -80.0642 22 -80.1556 23 -80.9235 24 -80.5918 25 -72.1049 26 -72.3109 27 -72.4709 28 -72.1718 29 -72.6580 30 -72.3517 31 -41.3117 32 -41.2285 33 -43.2774 34 -41.0554 35 -41.0207 36 -41.0732 37 -41.0879 38 -41.0918 39 -41.1048 40 -44.1700 41 -43.7192 42 -39.8810 43 -39.7959 44 -39.9683 45 -39.9599 46 -39.8874 47 -39.9396 48 -43.0111 49 -43.0318 50 -43.1414 51 -43.1605 52 -42.1028 53 -42.0314 54 -43.9317 55 -41.6832 56 -41.6338 57 -41.7300 58 -42.1476 59 -42.1204 60 -42.0987 61 -45.2139 62 -45.0161 63 -40.1644 64 -40.1353 65 -40.0875 66 -40.0569 67 -40.0911 68 -40.0855 69 -43.4025 70 -43.3716 71 -43.0627 72 -43.0761 E-fermi : -5.3177 XC(G=0): -1.0278 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4406 2.00000 2 -24.8828 2.00000 3 -24.5936 2.00000 4 -24.3489 2.00000 5 -24.0558 2.00000 6 -23.9521 2.00000 7 -23.7470 2.00000 8 -23.4214 2.00000 9 -20.8246 2.00000 10 -20.6306 2.00000 11 -20.5079 2.00000 12 -20.4533 2.00000 13 -19.8066 2.00000 14 -19.6529 2.00000 15 -17.6242 2.00000 16 -17.1373 2.00000 17 -16.7668 2.00000 18 -16.7307 2.00000 19 -16.2649 2.00000 20 -15.9615 2.00000 21 -14.1868 2.00000 22 -13.7944 2.00000 23 -13.4869 2.00000 24 -13.0329 2.00000 25 -12.9814 2.00000 26 -12.8790 2.00000 27 -12.7058 2.00000 28 -12.5984 2.00000 29 -12.2123 2.00000 30 -12.0976 2.00000 31 -11.8046 2.00000 32 -11.6718 2.00000 33 -11.5763 2.00000 34 -11.4977 2.00000 35 -11.4563 2.00000 36 -11.4280 2.00000 37 -10.9334 2.00000 38 -10.5798 2.00000 39 -10.4575 2.00000 40 -10.4007 2.00000 41 -10.1995 2.00000 42 -10.0919 2.00000 43 -9.8680 2.00000 44 -9.7981 2.00000 45 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-0.00000 98 -0.2144 -0.00000 99 -0.1164 -0.00000 100 0.1031 0.00000 101 0.1400 0.00000 102 0.1418 0.00000 103 0.1857 0.00000 104 0.2962 0.00000 105 0.3276 0.00000 106 0.3804 0.00000 107 0.4311 0.00000 108 0.4526 0.00000 109 0.4929 0.00000 110 0.5286 0.00000 111 0.5519 0.00000 112 0.6060 0.00000 113 0.6343 0.00000 114 0.6467 0.00000 115 0.7240 0.00000 116 0.7377 0.00000 117 0.7552 0.00000 118 0.7908 0.00000 119 0.8214 0.00000 120 0.8756 0.00000 121 0.8914 0.00000 122 0.9418 0.00000 123 0.9491 0.00000 124 0.9671 0.00000 125 0.9926 0.00000 126 1.0268 0.00000 127 1.0630 0.00000 128 1.0706 0.00000 129 1.1037 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 10.155 13.503 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.503 17.954 0.001 -0.004 -0.002 -0.003 0.012 0.006 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4692.72587 5596.75444 5852.38933 1741.64752 965.28590 -2188.04788 Hartree 6440.22474 7669.76571 8376.51259 1476.99592 793.69030 -2005.63212 E(xc) -723.13672 -723.90392 -725.15247 0.71063 0.40445 -0.19582 Local -13067.30108-15243.86251-16264.84896 -3193.21136 -1731.46751 4198.14428 n-local -65.58855 -62.72137 -66.32496 0.50301 0.51457 0.51473 augment 8.22018 9.76793 13.51280 -1.32839 -1.10957 -0.13931 Kinetic 2692.23734 2730.14190 2789.66900 -24.02777 -27.26063 -4.74991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8554850 -11.2950802 -11.4799206 1.2895555 0.0575135 -0.1060283 in kB -1.7544705 -2.0107468 -2.0436521 0.2295663 0.0102385 -0.0188751 external PRESSURE = -1.9362898 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.157847 -0.032655 -0.032687 12.81392 11.52816 6.12272 0.049270 -0.052238 0.002288 7.11546 10.84506 8.35861 -0.113279 0.021677 0.050621 5.85025 9.11592 10.48466 -0.001121 -0.003358 -0.001046 6.53978 7.92772 7.74675 -0.006005 -0.003797 -0.008692 17.48091 11.28819 5.81889 0.016019 0.033583 0.021080 18.58746 14.30253 5.80633 0.031295 -0.007437 -0.011168 17.28841 8.78560 3.71772 0.005289 0.024948 0.052104 16.35500 6.09880 4.71703 -0.016513 -0.019060 -0.039058 19.30159 6.71728 4.74350 -0.040416 0.025981 -0.012378 10.66960 11.92136 8.98733 -0.019484 0.021815 0.050249 8.62136 10.75773 7.74056 0.200740 -0.009164 -0.028643 13.20465 12.23684 7.60121 -0.000753 -0.021136 0.056581 13.18859 12.57236 4.88277 0.021347 -0.040445 -0.046210 16.00139 12.05802 5.74047 0.035474 0.138631 0.001701 17.48147 9.99969 4.81183 -0.031637 -0.028101 -0.061038 16.94036 14.60233 5.63477 0.035988 0.011983 0.006106 19.41302 15.29111 4.75698 0.001144 0.017131 -0.019079 6.52391 9.28173 8.87276 0.004302 0.008819 -0.004529 6.35672 8.35202 6.08997 -0.000683 0.006268 0.004633 4.33574 9.89526 10.78950 0.015621 -0.001231 -0.011196 17.66353 7.22489 4.36461 0.051290 0.035930 0.018040 20.53293 7.64139 3.97506 -0.009435 -0.013830 0.034552 15.64058 5.23806 3.41194 -0.029774 -0.043397 -0.089285 10.67540 10.60583 5.40361 -0.032196 -0.031386 -0.022736 10.50794 12.28730 5.93193 -0.047751 0.047028 -0.008924 11.56454 12.28991 8.84208 0.038776 0.014268 -0.004668 10.58077 8.31190 7.62830 -0.008350 0.000482 -0.009817 10.36938 8.80671 9.32299 -0.008350 0.001120 0.003018 11.93021 9.05891 8.51744 -0.015678 0.004625 0.001160 14.80554 10.09796 5.85807 -0.010342 -0.048028 0.008513 13.44707 9.42251 4.95507 -0.062755 -0.027394 0.015145 13.54261 9.19913 6.72233 -0.074957 -0.021526 -0.000675 14.13360 12.50565 7.70039 -0.015731 -0.057134 -0.018358 14.14273 12.56447 4.67828 -0.053554 -0.072555 -0.028459 7.06140 11.72811 9.56398 -0.001992 -0.000063 -0.001583 6.24538 11.40676 7.28598 -0.009377 -0.001528 0.001915 5.64902 7.65448 10.69918 0.005829 0.000676 -0.001850 6.79551 9.69994 11.47561 0.009961 0.004225 -0.002270 7.83748 7.19600 7.83418 0.003005 -0.000733 0.000939 5.41091 7.03633 8.14652 0.000402 0.006661 -0.003326 7.16712 8.64615 5.55039 -0.003419 0.000488 -0.000035 5.51677 8.82107 5.75895 0.009632 0.001352 0.002077 4.31312 10.88808 11.01235 0.002108 -0.002885 -0.002398 3.49544 9.62058 10.28481 0.006619 0.000079 0.003791 19.77053 12.16997 5.53555 0.041115 0.027790 -0.031373 18.73141 12.54841 4.15112 0.035388 0.003730 0.010574 16.10279 13.04071 5.67676 0.081115 -0.031734 0.013252 18.75465 10.10985 7.58999 -0.021636 0.005789 0.016983 17.00441 9.93625 7.84403 0.003616 0.016394 -0.017694 17.81637 11.45539 8.28701 0.001983 -0.002776 -0.001273 18.96916 15.69802 7.83617 0.001748 0.000779 0.003686 20.19474 14.41413 7.70426 0.006224 -0.001543 0.009512 18.55734 14.03144 8.28049 0.001697 -0.000245 -0.005227 16.62053 15.51682 5.58855 0.000175 0.003562 -0.003595 19.95179 16.00327 5.13234 0.017800 0.031017 0.000377 15.85918 8.74595 3.28656 0.008046 0.010289 0.003756 18.16672 9.10690 2.55618 -0.005269 0.006299 0.007038 16.95388 5.08304 5.63414 0.000648 0.010048 0.004807 15.25075 6.85853 5.36585 -0.001143 0.005308 0.003532 19.58002 6.83937 6.20580 0.005485 0.003567 0.006647 19.41675 5.28895 4.32087 0.002469 0.007127 0.001767 20.93263 8.45621 4.42989 0.010173 0.011270 0.005441 20.62271 7.69978 2.96540 -0.001373 0.004365 -0.038068 14.97057 5.69948 2.79816 0.057009 -0.036609 0.052433 16.16249 4.52478 2.90403 -0.044981 0.074690 0.049956 ----------------------------------------------------------------------------------- total drift: 0.023954 0.016117 -0.010343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6130149396 eV energy without entropy= -383.6577742945 energy(sigma->0) = -383.62793472 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.499 0.013 2.183 2 0.672 1.505 0.017 2.194 3 0.673 1.508 0.017 2.198 4 0.671 1.495 0.013 2.180 5 0.672 1.505 0.017 2.193 6 0.671 1.505 0.017 2.193 7 0.667 0.958 0.332 1.957 8 0.673 0.960 0.315 1.948 9 0.673 0.967 0.277 1.918 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.896 12 0.664 0.959 0.336 1.959 13 0.672 0.959 0.317 1.949 14 0.671 0.963 0.276 1.910 15 0.678 0.982 0.238 1.898 16 0.679 0.978 0.238 1.895 17 1.244 2.949 0.011 4.204 18 1.233 2.980 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.247 2.939 0.011 4.198 21 1.244 2.950 0.010 4.204 22 1.230 2.988 0.004 4.222 23 1.240 2.958 0.010 4.207 24 1.245 2.945 0.011 4.201 25 0.976 2.186 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.208 28 0.974 2.197 0.006 3.177 29 0.959 2.244 0.014 3.217 30 0.962 2.237 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.145 0.006 0.000 0.151 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 287.293 User time (sec): 282.567 System time (sec): 4.727 Elapsed time (sec): 287.341 Maximum memory used (kb): 2893056. Average memory used (kb): N/A Minor page faults: 234916 Major page faults: 0 Voluntary context switches: 3158