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 2024.09.26 23:13:54 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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 1.65 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 H 15Jun2001 : energy of atom 4 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 0.076 0.982 0.642- 2 0.962 0.655 0.780- 3 0.482 0.406 0.435- 4 0.080 0.318 0.776- 5 0.251 0.062 0.491- 6 0.433 0.121 0.837- 7 0.195 0.008 0.816- 8 0.798 0.116 0.585- 20 1.24 9 0.030 0.759 0.330- 10 0.132 0.460 0.388- 11 0.087 0.626 0.309- 12 0.505 0.657 0.174- 13 0.341 0.136 0.398- 14 0.841 0.897 0.813- 15 0.113 0.806 0.058- 16 0.273 0.745 0.339- 17 0.297 0.552 0.738- 18 0.672 0.759 0.833- 19 0.991 0.321 0.535- 20 0.831 0.196 0.635- 8 1.24 21 0.673 0.314 0.463- 22 0.784 0.183 0.370- 23 0.032 0.906 0.752- 24 0.820 0.351 0.779- 25 0.888 0.780 0.689- 26 0.497 0.813 0.740- 27 0.459 0.659 0.737- 28 0.857 0.005 0.349- 29 0.564 0.198 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.075591570 0.981765630 0.641757240 0.962269520 0.654724300 0.780315410 0.482073940 0.406461280 0.435149540 0.080463630 0.317680780 0.775680280 0.251333090 0.061783660 0.491473260 0.433221610 0.121442300 0.836871360 0.195311350 0.007802560 0.815987840 0.797634130 0.116131160 0.585335460 0.029510250 0.759420350 0.330323960 0.132318930 0.460021820 0.388357890 0.087088010 0.626493250 0.309010060 0.505077050 0.657176860 0.174152030 0.341163740 0.135598240 0.398330710 0.841019540 0.896696580 0.813091770 0.112632890 0.805972240 0.058354980 0.273052260 0.744834810 0.338592270 0.297355190 0.551685700 0.737601180 0.672008340 0.758546120 0.833485980 0.990972360 0.320801930 0.534968890 0.831212370 0.196341630 0.635359060 0.673250180 0.313784570 0.463498420 0.784029850 0.182867870 0.369638290 0.031759880 0.905839760 0.752044470 0.820421220 0.351435140 0.779048420 0.888088180 0.779578800 0.688634040 0.497357520 0.813083780 0.739525890 0.458572900 0.658871110 0.736712760 0.856604290 0.005494340 0.348799470 0.563897550 0.198407700 0.314311050 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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= -0.514E-26a.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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07559157 0.98176563 0.64175724 0.96226952 0.65472430 0.78031541 0.48207394 0.40646128 0.43514954 0.08046363 0.31768078 0.77568028 0.25133309 0.06178366 0.49147326 0.43322161 0.12144230 0.83687136 0.19531135 0.00780256 0.81598784 0.79763413 0.11613116 0.58533546 0.02951025 0.75942035 0.33032396 0.13231893 0.46002182 0.38835789 0.08708801 0.62649325 0.30901006 0.50507705 0.65717686 0.17415203 0.34116374 0.13559824 0.39833071 0.84101954 0.89669658 0.81309177 0.11263289 0.80597224 0.05835498 0.27305226 0.74483481 0.33859227 0.29735519 0.55168570 0.73760118 0.67200834 0.75854612 0.83348598 0.99097236 0.32080193 0.53496889 0.83121237 0.19634163 0.63535906 0.67325018 0.31378457 0.46349842 0.78402985 0.18286787 0.36963829 0.03175988 0.90583976 0.75204447 0.82042122 0.35143514 0.77904842 0.88808818 0.77957880 0.68863404 0.49735752 0.81308378 0.73952589 0.45857290 0.65887111 0.73671276 0.85660429 0.00549434 0.34879947 0.56389755 0.19840770 0.31431105 position of ions in cartesian coordinates (Angst): 1.13387355 11.78118756 7.70108688 14.43404280 7.85669160 9.36378492 7.23110910 4.87753536 5.22179448 1.20695445 3.81216936 9.30816336 3.76999635 0.74140392 5.89767912 6.49832415 1.45730760 10.04245632 2.92967025 0.09363072 9.79185408 11.96451195 1.39357392 7.02402552 0.44265375 9.11304420 3.96388752 1.98478395 5.52026184 4.66029468 1.30632015 7.51791900 3.70812072 7.57615575 7.88612232 2.08982436 5.11745610 1.62717888 4.77996852 12.61529310 10.76035896 9.75710124 1.68949335 9.67166688 0.70025976 4.09578390 8.93801772 4.06310724 4.46032785 6.62022840 8.85121416 10.08012510 9.10255344 10.00183176 14.86458540 3.84962316 6.41962668 12.46818555 2.35609956 7.62430872 10.09875270 3.76541484 5.56198104 11.76044775 2.19441444 4.43565948 0.47639820 10.87007712 9.02453364 12.30631830 4.21722168 9.34858104 13.32132270 9.35494560 8.26360848 7.46036280 9.75700536 8.87431068 6.87859350 7.90645332 8.84055312 12.84906435 0.06593208 4.18559364 8.45846325 2.38089240 3.77173260 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2432 Maximum index for augmentation-charges 4336 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2843869E+03 (-0.1424457E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1267.39802608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.57493615 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02115988 eigenvalues EBANDS = -228.77005784 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 284.38693424 eV energy without entropy = 284.36577436 energy(sigma->0) = 284.37988095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2533733E+03 (-0.2451728E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1267.39802608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.57493615 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02217011 eigenvalues EBANDS = -482.09998595 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 31.01367613 eV energy without entropy = 31.03584625 energy(sigma->0) = 31.02106617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.7436182E+02 (-0.6343519E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1267.39802608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.57493615 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06781494 eigenvalues EBANDS = -556.55178627 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.34813912 eV energy without entropy = -43.41595407 energy(sigma->0) = -43.37074410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1398789E+02 (-0.1046562E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1267.39802608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.57493615 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17822617 eigenvalues EBANDS = -570.29363318 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.33602715 eV energy without entropy = -57.15780098 energy(sigma->0) = -57.27661842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1545053E+01 (-0.1455325E+01) number of electron 63.9999942 magnetization augmentation part 0.7919308 magnetization Broyden mixing: rms(total) = 0.26122E+01 rms(broyden)= 0.26109E+01 rms(prec ) = 0.37143E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1267.39802608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.57493615 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16937527 eigenvalues EBANDS = -571.84753688 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88107994 eV energy without entropy = -58.71170468 energy(sigma->0) = -58.82462152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5638009E+02 (-0.6593540E+02) number of electron 64.0000016 magnetization augmentation part -2.1201964 magnetization Broyden mixing: rms(total) = 0.47493E+01 rms(broyden)= 0.47466E+01 rms(prec ) = 0.64462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3410 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1413.00182747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.71216193 PAW double counting = 1868.66875955 -1769.42373532 entropy T*S EENTRO = -0.00933624 eigenvalues EBANDS = -490.14672943 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.26117494 eV energy without entropy = -115.25183871 energy(sigma->0) = -115.25806286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.6190524E+02 (-0.5583629E+01) number of electron 63.9999997 magnetization augmentation part -1.1359228 magnetization Broyden mixing: rms(total) = 0.27881E+01 rms(broyden)= 0.27870E+01 rms(prec ) = 0.37944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2518 0.2518 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1313.22301372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.08150473 PAW double counting = 1730.64388072 -1630.69021300 entropy T*S EENTRO = 0.07881238 eigenvalues EBANDS = -524.18643769 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -53.35593456 eV energy without entropy = -53.43474694 energy(sigma->0) = -53.38220535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.6766176E+01 (-0.3352732E+01) number of electron 63.9999981 magnetization augmentation part -0.8395215 magnetization Broyden mixing: rms(total) = 0.24296E+01 rms(broyden)= 0.24291E+01 rms(prec ) = 0.33464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2748 0.3532 0.2356 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1307.63935966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77203082 PAW double counting = 1724.72884539 -1624.72874942 entropy T*S EENTRO = 0.04469194 eigenvalues EBANDS = -522.70674939 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.58975829 eV energy without entropy = -46.63445022 energy(sigma->0) = -46.60465560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.2111350E+01 (-0.4853896E+00) number of electron 63.9999982 magnetization augmentation part -1.0183056 magnetization Broyden mixing: rms(total) = 0.24086E+01 rms(broyden)= 0.24083E+01 rms(prec ) = 0.33192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2952 0.3226 0.3226 0.2993 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1310.83189297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.90054935 PAW double counting = 1716.96157017 -1616.99345498 entropy T*S EENTRO = 0.12152110 eigenvalues EBANDS = -517.57623256 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.47840786 eV energy without entropy = -44.59992896 energy(sigma->0) = -44.51891490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.9991707E+00 (-0.6682241E+00) number of electron 64.0000010 magnetization augmentation part -1.7447069 magnetization Broyden mixing: rms(total) = 0.31592E+01 rms(broyden)= 0.31578E+01 rms(prec ) = 0.42587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3264 0.3725 0.3725 0.3840 0.3840 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1310.18031602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.85380859 PAW double counting = 1691.54145525 -1591.59202406 entropy T*S EENTRO = -0.07782428 eigenvalues EBANDS = -516.96386868 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.47923719 eV energy without entropy = -43.40141291 energy(sigma->0) = -43.45329576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1783661E+01 (-0.3588829E+01) number of electron 63.9999978 magnetization augmentation part -0.4289356 magnetization Broyden mixing: rms(total) = 0.18619E+01 rms(broyden)= 0.18559E+01 rms(prec ) = 0.24931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3193 0.4810 0.4810 0.3164 0.3164 0.2257 0.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.64654155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.09160554 PAW double counting = 1649.67686988 -1549.56599048 entropy T*S EENTRO = -0.08923418 eigenvalues EBANDS = -529.10181773 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -41.69557649 eV energy without entropy = -41.60634231 energy(sigma->0) = -41.66583176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.6229406E+01 (-0.2923105E+01) number of electron 63.9999978 magnetization augmentation part -0.7625285 magnetization Broyden mixing: rms(total) = 0.34152E+01 rms(broyden)= 0.34132E+01 rms(prec ) = 0.47056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3571 0.8199 0.3249 0.3249 0.4433 0.2457 0.2457 0.0954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1290.58304360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.72082798 PAW double counting = 1623.33360719 -1523.16334091 entropy T*S EENTRO = 0.01255122 eigenvalues EBANDS = -540.18511665 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.92498274 eV energy without entropy = -47.93753396 energy(sigma->0) = -47.92916648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.5023301E+01 (-0.7272683E+00) number of electron 63.9999954 magnetization augmentation part -0.0074978 magnetization Broyden mixing: rms(total) = 0.20611E+01 rms(broyden)= 0.20605E+01 rms(prec ) = 0.28918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3672 1.0765 0.3424 0.3424 0.3188 0.3188 0.2224 0.2224 0.0941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1289.35491887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.45470039 PAW double counting = 1662.11494107 -1561.93357591 entropy T*S EENTRO = -0.07736964 eigenvalues EBANDS = -536.04499107 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.90168200 eV energy without entropy = -42.82431236 energy(sigma->0) = -42.87589212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.3441766E+01 (-0.4136688E+00) number of electron 63.9999970 magnetization augmentation part -0.3763040 magnetization Broyden mixing: rms(total) = 0.13010E+01 rms(broyden)= 0.12984E+01 rms(prec ) = 0.17713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3511 1.1342 0.3513 0.3513 0.3299 0.3299 0.2109 0.2109 0.0942 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1296.28142001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.74578741 PAW double counting = 1700.06198124 -1599.91681547 entropy T*S EENTRO = -0.16106619 eigenvalues EBANDS = -525.84791500 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.45991600 eV energy without entropy = -39.29884981 energy(sigma->0) = -39.40622727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.1699588E+00 (-0.3517203E+00) number of electron 63.9999974 magnetization augmentation part -0.7157303 magnetization Broyden mixing: rms(total) = 0.10448E+01 rms(broyden)= 0.10419E+01 rms(prec ) = 0.14325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3560 1.1619 0.3416 0.3416 0.4178 0.4178 0.2287 0.2287 0.1637 0.1637 0.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1298.92165131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.83953746 PAW double counting = 1713.36373352 -1613.23012321 entropy T*S EENTRO = -0.16726248 eigenvalues EBANDS = -523.11372322 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.28995721 eV energy without entropy = -39.12269473 energy(sigma->0) = -39.23420305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1929359E+00 (-0.3006073E+00) number of electron 63.9999994 magnetization augmentation part -0.9210622 magnetization Broyden mixing: rms(total) = 0.13595E+01 rms(broyden)= 0.13578E+01 rms(prec ) = 0.18632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3528 1.3255 0.3385 0.3385 0.4106 0.4106 0.2378 0.2378 0.1988 0.1988 0.0921 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1300.17554769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.71954237 PAW double counting = 1717.94764068 -1617.81971130 entropy T*S EENTRO = -0.17366545 eigenvalues EBANDS = -521.92068377 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.48289314 eV energy without entropy = -39.30922769 energy(sigma->0) = -39.42500465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.3605362E+00 (-0.3877779E+00) number of electron 63.9999953 magnetization augmentation part -0.5538070 magnetization Broyden mixing: rms(total) = 0.17194E+01 rms(broyden)= 0.17168E+01 rms(prec ) = 0.24361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3936 1.5714 0.8901 0.3351 0.3351 0.2870 0.2870 0.2373 0.2373 0.2417 0.1600 0.0944 0.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1298.81268505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.65396338 PAW double counting = 1722.17806386 -1622.02644937 entropy T*S EENTRO = -0.08335089 eigenvalues EBANDS = -523.69250326 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.84342930 eV energy without entropy = -39.76007841 energy(sigma->0) = -39.81564567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.4372678E+00 (-0.2453557E+00) number of electron 63.9999959 magnetization augmentation part -0.2897647 magnetization Broyden mixing: rms(total) = 0.10525E+01 rms(broyden)= 0.10515E+01 rms(prec ) = 0.14523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3972 1.6360 1.0575 0.3364 0.3364 0.3279 0.3279 0.2404 0.2404 0.1865 0.1664 0.1664 0.0943 0.0476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.67951437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.23992636 PAW double counting = 1718.94155260 -1618.74088252 entropy T*S EENTRO = -0.13942566 eigenvalues EBANDS = -526.96734990 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.40616147 eV energy without entropy = -39.26673581 energy(sigma->0) = -39.35968625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.2756668E+00 (-0.8410078E-01) number of electron 63.9999962 magnetization augmentation part -0.1053175 magnetization Broyden mixing: rms(total) = 0.13254E+01 rms(broyden)= 0.13245E+01 rms(prec ) = 0.18393E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3878 1.6761 0.9954 0.3375 0.3375 0.3872 0.3872 0.2600 0.2600 0.1851 0.1851 0.1946 0.0941 0.0817 0.0480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1292.90013133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.06232410 PAW double counting = 1714.22452595 -1614.01413681 entropy T*S EENTRO = -0.06987298 eigenvalues EBANDS = -528.92406928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.68182831 eV energy without entropy = -39.61195533 energy(sigma->0) = -39.65853731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) : 0.3282104E+00 (-0.3686553E-01) number of electron 63.9999967 magnetization augmentation part -0.1833431 magnetization Broyden mixing: rms(total) = 0.10254E+01 rms(broyden)= 0.10253E+01 rms(prec ) = 0.14197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3961 1.5413 1.2915 0.5778 0.3388 0.3388 0.2693 0.2693 0.2801 0.2597 0.2034 0.2034 0.0943 0.1201 0.1061 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.22393045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.10536178 PAW double counting = 1714.99632223 -1614.80892300 entropy T*S EENTRO = -0.14439648 eigenvalues EBANDS = -527.21758404 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.35361794 eV energy without entropy = -39.20922146 energy(sigma->0) = -39.30548578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.5237483E-01 (-0.1012993E+00) number of electron 63.9999974 magnetization augmentation part -0.4171843 magnetization Broyden mixing: rms(total) = 0.11551E+01 rms(broyden)= 0.11543E+01 rms(prec ) = 0.16447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3952 1.8491 0.9450 0.7793 0.3385 0.3385 0.2669 0.2669 0.3062 0.3062 0.2068 0.2068 0.1466 0.1466 0.0944 0.0782 0.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.33439311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.11038925 PAW double counting = 1710.54407582 -1610.38900877 entropy T*S EENTRO = -0.19934736 eigenvalues EBANDS = -526.07724062 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.40599277 eV energy without entropy = -39.20664541 energy(sigma->0) = -39.33954365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.1568193E+00 (-0.2670927E-01) number of electron 63.9999976 magnetization augmentation part -0.4924568 magnetization Broyden mixing: rms(total) = 0.10717E+01 rms(broyden)= 0.10714E+01 rms(prec ) = 0.14911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3995 1.9774 1.0354 0.5472 0.5472 0.3382 0.3382 0.2845 0.2845 0.2650 0.2650 0.1925 0.1925 0.1849 0.1111 0.0945 0.0857 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.63250195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.11247004 PAW double counting = 1711.53844320 -1611.38304298 entropy T*S EENTRO = -0.22557236 eigenvalues EBANDS = -525.59850149 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.24917351 eV energy without entropy = -39.02360115 energy(sigma->0) = -39.17398273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.9374356E-01 (-0.2770057E-01) number of electron 63.9999968 magnetization augmentation part -0.3292280 magnetization Broyden mixing: rms(total) = 0.78975E+00 rms(broyden)= 0.78947E+00 rms(prec ) = 0.11067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4042 1.8967 1.3453 0.5702 0.5702 0.3381 0.3381 0.2807 0.2807 0.2873 0.2873 0.2310 0.1874 0.1874 0.1250 0.1250 0.0943 0.0821 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.85018792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.06016438 PAW double counting = 1710.95485185 -1610.78483827 entropy T*S EENTRO = -0.21636420 eigenvalues EBANDS = -526.25858781 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15542995 eV energy without entropy = -38.93906575 energy(sigma->0) = -39.08330855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5679729E-01 (-0.6489569E-02) number of electron 63.9999971 magnetization augmentation part -0.4343463 magnetization Broyden mixing: rms(total) = 0.57460E+00 rms(broyden)= 0.57451E+00 rms(prec ) = 0.81058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4328 1.7631 1.7631 0.7023 0.7023 0.3382 0.3382 0.3598 0.3598 0.2749 0.2749 0.2793 0.1996 0.1996 0.1891 0.1364 0.0943 0.1165 0.0831 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.07898718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.02521124 PAW double counting = 1709.79789969 -1609.63541018 entropy T*S EENTRO = -0.26943698 eigenvalues EBANDS = -525.87744128 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09863266 eV energy without entropy = -38.82919568 energy(sigma->0) = -39.00882033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8684984E-01 (-0.1915709E-01) number of electron 63.9999979 magnetization augmentation part -0.5867151 magnetization Broyden mixing: rms(total) = 0.10148E+01 rms(broyden)= 0.10145E+01 rms(prec ) = 0.13980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4298 1.7979 1.6879 0.7718 0.7718 0.3383 0.3383 0.3950 0.3950 0.2744 0.2744 0.2507 0.2507 0.1899 0.1899 0.1895 0.0943 0.1343 0.1210 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.12040507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96107346 PAW double counting = 1706.46783908 -1606.30931035 entropy T*S EENTRO = -0.29206757 eigenvalues EBANDS = -525.83214408 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18548250 eV energy without entropy = -38.89341492 energy(sigma->0) = -39.08812664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3039712E-01 (-0.1370819E-02) number of electron 63.9999978 magnetization augmentation part -0.6069982 magnetization Broyden mixing: rms(total) = 0.98831E+00 rms(broyden)= 0.98829E+00 rms(prec ) = 0.13554E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4631 1.8071 1.8071 0.9861 0.9861 0.6540 0.3382 0.3382 0.2725 0.2725 0.3327 0.3327 0.2750 0.2750 0.1946 0.1946 0.1809 0.1329 0.1191 0.0943 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.17396546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97175485 PAW double counting = 1706.52556623 -1606.36454365 entropy T*S EENTRO = -0.30067505 eigenvalues EBANDS = -525.75275433 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15508538 eV energy without entropy = -38.85441033 energy(sigma->0) = -39.05486036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2029031E-01 (-0.9816677E-01) number of electron 63.9999972 magnetization augmentation part -0.6820908 magnetization Broyden mixing: rms(total) = 0.71249E+00 rms(broyden)= 0.70995E+00 rms(prec ) = 0.98430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4465 1.8690 1.8690 0.8775 0.8775 0.3383 0.3383 0.4466 0.4466 0.4247 0.2733 0.2733 0.2919 0.2919 0.1945 0.1945 0.1830 0.1557 0.0943 0.1329 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.71101833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96511292 PAW double counting = 1710.53808505 -1610.37456142 entropy T*S EENTRO = -0.27664849 eigenvalues EBANDS = -525.21529682 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.13479507 eV energy without entropy = -38.85814658 energy(sigma->0) = -39.04257891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.3856695E-01 (-0.1414788E-01) number of electron 63.9999969 magnetization augmentation part -0.5603044 magnetization Broyden mixing: rms(total) = 0.44651E+00 rms(broyden)= 0.44643E+00 rms(prec ) = 0.61180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4492 2.0115 1.7270 0.7672 0.7672 0.6528 0.6528 0.3383 0.3383 0.2734 0.2734 0.3324 0.3324 0.3225 0.3225 0.1945 0.1945 0.1772 0.1772 0.0943 0.1325 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1295.08625368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91658671 PAW double counting = 1709.11074256 -1608.94486045 entropy T*S EENTRO = -0.27293850 eigenvalues EBANDS = -525.75903679 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09622812 eV energy without entropy = -38.82328962 energy(sigma->0) = -39.00524862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.2696263E-02 (-0.1360490E-01) number of electron 63.9999971 magnetization augmentation part -0.5091891 magnetization Broyden mixing: rms(total) = 0.29165E+00 rms(broyden)= 0.29047E+00 rms(prec ) = 0.40758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4898 2.2579 1.9350 0.8989 0.8989 0.8151 0.8151 0.3383 0.3383 0.4197 0.4197 0.2741 0.2741 0.2939 0.2939 0.2510 0.1948 0.1948 0.1828 0.1828 0.1324 0.1192 0.0943 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.49879311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87604398 PAW double counting = 1706.02786062 -1605.85653848 entropy T*S EENTRO = -0.31203599 eigenvalues EBANDS = -526.26960090 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09353186 eV energy without entropy = -38.78149586 energy(sigma->0) = -38.98951986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4013965E-01 (-0.9226415E-02) number of electron 63.9999978 magnetization augmentation part -0.6446481 magnetization Broyden mixing: rms(total) = 0.63292E+00 rms(broyden)= 0.63264E+00 rms(prec ) = 0.86443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5047 2.4914 2.0610 1.1404 1.1404 0.7310 0.7310 0.3383 0.3383 0.3685 0.3685 0.2744 0.2744 0.3144 0.3144 0.2521 0.2521 0.1947 0.1947 0.1799 0.1799 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.84101965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86004202 PAW double counting = 1705.70899011 -1605.54352748 entropy T*S EENTRO = -0.33355058 eigenvalues EBANDS = -525.92413796 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.13367151 eV energy without entropy = -38.80012093 energy(sigma->0) = -39.02248798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3635912E-01 (-0.3572218E-01) number of electron 63.9999969 magnetization augmentation part -0.4938017 magnetization Broyden mixing: rms(total) = 0.33272E+00 rms(broyden)= 0.33149E+00 rms(prec ) = 0.45165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5029 2.6142 2.1287 1.0152 1.0152 0.7833 0.7833 0.3383 0.3383 0.3988 0.3988 0.2739 0.2739 0.3365 0.3365 0.3125 0.3125 0.1948 0.1948 0.1979 0.1756 0.1756 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.38789441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84080722 PAW double counting = 1707.14312573 -1606.96959582 entropy T*S EENTRO = -0.28111646 eigenvalues EBANDS = -526.38217068 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09731239 eV energy without entropy = -38.81619593 energy(sigma->0) = -39.00360691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2768071E-01 (-0.6857586E-02) number of electron 63.9999972 magnetization augmentation part -0.6190061 magnetization Broyden mixing: rms(total) = 0.41824E+00 rms(broyden)= 0.41804E+00 rms(prec ) = 0.58082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5245 2.5841 2.3200 1.1865 1.1865 0.7859 0.7859 0.3383 0.3383 0.4778 0.4778 0.4801 0.2741 0.2741 0.3107 0.3107 0.3349 0.2750 0.1947 0.1947 0.1996 0.1771 0.1771 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.85478990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84328808 PAW double counting = 1708.55177803 -1608.38211958 entropy T*S EENTRO = -0.29921031 eigenvalues EBANDS = -525.92347145 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12499311 eV energy without entropy = -38.82578279 energy(sigma->0) = -39.02525634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.2980614E-01 (-0.8088637E-02) number of electron 63.9999974 magnetization augmentation part -0.5902363 magnetization Broyden mixing: rms(total) = 0.13958E+00 rms(broyden)= 0.13862E+00 rms(prec ) = 0.18966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5526 2.7349 2.5941 1.3793 1.3793 0.7944 0.7944 0.3383 0.3383 0.5618 0.5618 0.4216 0.4216 0.2741 0.2741 0.3128 0.3128 0.2777 0.2777 0.1947 0.1947 0.2015 0.1781 0.1781 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.65189639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84002893 PAW double counting = 1707.85084827 -1607.68139195 entropy T*S EENTRO = -0.32221472 eigenvalues EBANDS = -526.07009313 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09518696 eV energy without entropy = -38.77297224 energy(sigma->0) = -38.98778205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1329550E-01 (-0.6052699E-02) number of electron 63.9999969 magnetization augmentation part -0.4956300 magnetization Broyden mixing: rms(total) = 0.20123E+00 rms(broyden)= 0.20100E+00 rms(prec ) = 0.27538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5540 2.7191 2.5250 1.4453 1.4453 0.8466 0.8466 0.5836 0.5836 0.3383 0.3383 0.4435 0.4435 0.2741 0.2741 0.3097 0.3097 0.3083 0.3083 0.2964 0.1947 0.1947 0.2033 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.27700683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81375781 PAW double counting = 1708.14394486 -1607.96880006 entropy T*S EENTRO = -0.29089353 eigenvalues EBANDS = -526.46901674 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10848247 eV energy without entropy = -38.81758894 energy(sigma->0) = -39.01151796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.3184752E-02 (-0.3693888E-03) number of electron 63.9999970 magnetization augmentation part -0.5206930 magnetization Broyden mixing: rms(total) = 0.13485E+00 rms(broyden)= 0.13484E+00 rms(prec ) = 0.18428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5712 3.3527 2.2545 1.1980 1.1980 1.1281 0.8074 0.7626 0.7626 0.3383 0.3383 0.4654 0.4654 0.4284 0.4284 0.2741 0.2741 0.3133 0.3133 0.3035 0.3035 0.1947 0.1947 0.2025 0.1781 0.1781 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.37104455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81636323 PAW double counting = 1708.46141445 -1608.28752887 entropy T*S EENTRO = -0.30015632 eigenvalues EBANDS = -526.36387767 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10529771 eV energy without entropy = -38.80514139 energy(sigma->0) = -39.00524561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.7882864E-03 (-0.2042954E-03) number of electron 63.9999970 magnetization augmentation part -0.5376897 magnetization Broyden mixing: rms(total) = 0.78586E-01 rms(broyden)= 0.78562E-01 rms(prec ) = 0.10749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6189 3.7952 2.4686 1.6021 1.6021 1.1988 0.8114 0.8114 0.6799 0.6799 0.3383 0.3383 0.4502 0.4502 0.3793 0.3793 0.2741 0.2741 0.3128 0.3128 0.3018 0.3018 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.42025545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81861492 PAW double counting = 1708.74570881 -1608.57262014 entropy T*S EENTRO = -0.30731422 eigenvalues EBANDS = -526.30817537 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10450943 eV energy without entropy = -38.79719520 energy(sigma->0) = -39.00207135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1020378E-02 (-0.1721976E-03) number of electron 63.9999971 magnetization augmentation part -0.5604456 magnetization Broyden mixing: rms(total) = 0.71986E-01 rms(broyden)= 0.71953E-01 rms(prec ) = 0.99813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 4.0658 2.4358 1.6673 1.1765 1.1765 1.1750 0.8007 0.8007 0.6238 0.6238 0.3383 0.3383 0.4579 0.4579 0.4153 0.2741 0.2741 0.3128 0.3128 0.3361 0.3060 0.3060 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.51304653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82181194 PAW double counting = 1709.34687682 -1609.17492453 entropy T*S EENTRO = -0.31162020 eigenvalues EBANDS = -526.21415934 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10552981 eV energy without entropy = -38.79390960 energy(sigma->0) = -39.00165641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.3404703E-04 (-0.4414255E-03) number of electron 63.9999972 magnetization augmentation part -0.5569182 magnetization Broyden mixing: rms(total) = 0.48123E-01 rms(broyden)= 0.47930E-01 rms(prec ) = 0.65903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6380 4.2057 2.1228 1.7267 1.7267 1.3592 0.8607 0.8607 0.8461 0.6580 0.6580 0.3383 0.3383 0.4564 0.4564 0.4781 0.4213 0.2741 0.2741 0.3127 0.3127 0.3293 0.3063 0.3063 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.46733364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81882860 PAW double counting = 1709.10565572 -1608.93335725 entropy T*S EENTRO = -0.31582145 eigenvalues EBANDS = -526.25299977 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10549576 eV energy without entropy = -38.78967431 energy(sigma->0) = -39.00022194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3635453E-03 (-0.1360720E-03) number of electron 63.9999972 magnetization augmentation part -0.5601317 magnetization Broyden mixing: rms(total) = 0.17739E-01 rms(broyden)= 0.17677E-01 rms(prec ) = 0.24959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 4.3598 2.2199 2.0796 2.0796 1.0451 1.0451 0.9337 0.9337 0.7584 0.7584 0.3383 0.3383 0.4580 0.4580 0.4916 0.4916 0.2741 0.2741 0.3127 0.3127 0.3721 0.3253 0.3057 0.3057 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.48420834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81819130 PAW double counting = 1709.28523107 -1609.11243747 entropy T*S EENTRO = -0.31474120 eigenvalues EBANDS = -526.23742669 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10585930 eV energy without entropy = -38.79111811 energy(sigma->0) = -39.00094557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.5846043E-04 (-0.2130041E-04) number of electron 63.9999972 magnetization augmentation part -0.5554364 magnetization Broyden mixing: rms(total) = 0.70768E-02 rms(broyden)= 0.70505E-02 rms(prec ) = 0.99036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 4.8302 2.8497 1.9700 1.6181 1.6181 1.1115 1.1115 0.8277 0.8277 0.6843 0.6843 0.3383 0.3383 0.4575 0.4575 0.4675 0.4675 0.2741 0.2741 0.3127 0.3127 0.3400 0.3400 0.3063 0.3063 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.46365908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81683132 PAW double counting = 1709.13337755 -1608.96025010 entropy T*S EENTRO = -0.31423702 eigenvalues EBANDS = -526.25751247 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10591776 eV energy without entropy = -38.79168074 energy(sigma->0) = -39.00117209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) :-0.6608859E-04 (-0.6626126E-05) number of electron 63.9999972 magnetization augmentation part -0.5585084 magnetization Broyden mixing: rms(total) = 0.55973E-02 rms(broyden)= 0.55882E-02 rms(prec ) = 0.79074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 5.1084 3.0033 1.9741 1.6560 1.6560 1.0031 1.0031 0.9527 0.9527 0.7274 0.7274 0.3383 0.3383 0.5459 0.5459 0.4576 0.4576 0.4388 0.2741 0.2741 0.3127 0.3127 0.3430 0.3355 0.3061 0.3061 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.48201545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81815450 PAW double counting = 1709.19206793 -1609.01866286 entropy T*S EENTRO = -0.31467761 eigenvalues EBANDS = -526.24038239 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10598385 eV energy without entropy = -38.79130624 energy(sigma->0) = -39.00109132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.2677639E-04 (-0.2797021E-05) number of electron 63.9999972 magnetization augmentation part -0.5561063 magnetization Broyden mixing: rms(total) = 0.20469E-02 rms(broyden)= 0.20385E-02 rms(prec ) = 0.29117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 5.4061 3.1126 1.8793 1.8793 1.4914 1.4914 0.9905 0.9905 0.7968 0.7968 0.7404 0.7404 0.3383 0.3383 0.5338 0.5338 0.4577 0.4577 0.4399 0.2741 0.2741 0.3127 0.3127 0.3368 0.3368 0.3061 0.3061 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.47478242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81789881 PAW double counting = 1709.11142432 -1608.93790385 entropy T*S EENTRO = -0.31424514 eigenvalues EBANDS = -526.24793438 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10601063 eV energy without entropy = -38.79176549 energy(sigma->0) = -39.00126225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.2078345E-04 (-0.8025017E-06) number of electron 63.9999972 magnetization augmentation part -0.5564378 magnetization Broyden mixing: rms(total) = 0.18797E-02 rms(broyden)= 0.18744E-02 rms(prec ) = 0.25300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 5.6283 3.1445 2.1433 2.1433 1.5571 1.5571 1.0407 1.0407 0.8485 0.7973 0.7973 0.7110 0.7110 0.3383 0.3383 0.4577 0.4577 0.4965 0.4965 0.4222 0.2741 0.2741 0.3127 0.3127 0.3380 0.3380 0.3061 0.3061 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.47794747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81797606 PAW double counting = 1709.05900359 -1608.88549300 entropy T*S EENTRO = -0.31420987 eigenvalues EBANDS = -526.24489275 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10603141 eV energy without entropy = -38.79182154 energy(sigma->0) = -39.00129479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.1203239E-04 (-0.1411102E-05) number of electron 63.9999972 magnetization augmentation part -0.5568762 magnetization Broyden mixing: rms(total) = 0.63403E-02 rms(broyden)= 0.63371E-02 rms(prec ) = 0.86439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7807 5.7395 3.2905 2.3787 2.1299 1.6460 1.2006 1.2006 1.0620 1.0620 0.9088 0.9088 0.7312 0.7312 0.3383 0.3383 0.4576 0.4576 0.5101 0.5101 0.5371 0.4247 0.2741 0.2741 0.3127 0.3127 0.3372 0.3372 0.3061 0.3061 0.1947 0.1947 0.2026 0.1782 0.1782 0.0943 0.1324 0.1192 0.0830 0.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.47919144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81810484 PAW double counting = 1709.00284812 -1608.82932661 entropy T*S EENTRO = -0.31458092 eigenvalues EBANDS = -526.24342946 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10604345 eV energy without entropy = -38.79146253 energy(sigma->0) = -39.00118314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1495363E-05 (-0.3616883E-05) number of electron 63.9999972 magnetization augmentation part -0.5568762 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.70645941 -Hartree energ DENC = -1294.47291168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81787030 PAW double counting = 1708.98089391 -1608.80727360 entropy T*S EENTRO = -0.31394546 eigenvalues EBANDS = -526.25021044 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10604494 eV energy without entropy = -38.79209948 energy(sigma->0) = -39.00139645 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of 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0.192E+02 0.448E+00 0.583E+00 -.699E+00 0.105E-02 0.241E-02 0.331E-03 0.762E+01 -.300E+01 -.697E+01 -.727E+01 0.300E+01 0.694E+01 0.589E-01 -.792E-01 -.790E-02 -.154E-02 -.157E-02 0.660E-03 0.152E+02 -.345E+01 0.803E+01 -.145E+02 0.262E+01 -.655E+01 0.171E+00 -.148E+00 0.266E+00 -.303E-02 0.352E-02 -.121E-02 -.400E+01 -.218E+01 -.853E+00 0.364E+01 0.422E+00 0.928E+00 -.119E+00 -.311E+00 0.220E-01 -.246E-03 0.157E-02 0.155E-02 -.298E+01 0.445E+01 -.246E+01 0.313E+01 -.287E+01 0.248E+01 0.599E-01 0.362E+00 0.143E-01 -.164E-03 0.124E-02 0.179E-02 0.419E+01 0.341E+01 0.903E+01 -.450E+01 -.262E+01 -.876E+01 -.263E-01 0.113E+00 0.811E-01 -.121E-02 0.610E-04 -.367E-03 -.219E+01 0.540E+01 0.773E+01 0.203E+01 -.470E+01 -.725E+01 -.305E-01 0.550E-01 0.435E-01 0.121E-02 -.289E-02 -.180E-02 ----------------------------------------------------------------------------------------------- 0.357E+01 0.873E+01 0.141E+02 0.311E-14 0.888E-15 0.382E-13 -.358E+01 -.874E+01 -.141E+02 0.149E-01 0.163E-01 0.205E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.13387 11.78119 7.70109 0.567874 -1.363523 4.659713 14.43404 7.85669 9.36378 -1.068256 1.503997 -1.114647 7.23111 4.87754 5.22179 0.642481 -0.754135 -0.346330 1.20695 3.81217 9.30816 -0.654148 -0.249093 -1.157850 3.77000 0.74140 5.89768 1.372175 0.914198 -0.995081 6.49832 1.45731 10.04246 -0.840116 -0.395992 -0.339933 2.92967 0.09363 9.79185 -1.159602 0.157532 -2.006470 11.96451 1.39357 7.02403 -3.883603 -6.406681 -4.937764 0.44265 9.11304 3.96389 1.720482 -1.832561 -0.735890 1.98478 5.52026 4.66029 -0.287190 0.305470 -0.019111 1.30632 7.51792 3.70812 -0.945813 1.477716 0.456822 7.57616 7.88612 2.08982 -0.049973 -0.031417 0.073636 5.11746 1.62718 4.77997 -1.617794 -1.116636 1.471894 12.61529 10.76036 9.75710 -0.124112 -0.805968 -0.648596 1.68949 9.67167 0.70026 -0.146720 0.041199 0.399684 4.09578 8.93802 4.06311 -0.420266 0.203275 0.014224 4.46033 6.62023 8.85121 0.306645 0.080141 0.014474 10.08013 9.10255 10.00183 0.211820 0.383244 -0.117753 14.86459 3.84962 6.41963 0.605132 0.017777 0.920685 12.46819 2.35610 7.62431 3.672951 6.726262 3.688152 10.09875 3.76541 5.56198 0.134604 -0.663421 -0.219841 11.76045 2.19441 4.43566 0.151952 -0.605694 1.040648 0.47640 10.87008 9.02453 1.309975 1.940641 -2.814177 12.30632 4.21722 9.34858 0.409669 -0.075815 -0.036936 13.32132 9.35495 8.26361 0.896436 -0.973933 1.743693 7.46036 9.75701 8.87431 -0.482795 -2.069251 0.098152 6.87859 7.90645 8.84055 0.204550 1.941917 0.033269 12.84906 0.06593 4.18559 -0.337083 0.904008 0.354581 8.45846 2.38089 3.77173 -0.189273 0.746743 0.520751 ----------------------------------------------------------------------------------- total drift: 0.002128 0.000298 -0.004141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.1060449406 eV energy without entropy= -38.7920994809 energy(sigma->0) = -39.00139645 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.594 0.001 2.718 2 1.137 1.567 0.000 2.705 3 1.141 1.561 0.000 2.702 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.011 1.404 6 0.948 0.468 0.001 1.416 7 0.939 0.445 0.004 1.389 8 0.923 0.662 0.060 1.645 9 0.936 0.471 0.011 1.417 10 1.324 2.527 0.000 3.852 11 0.114 0.000 0.000 0.114 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.190 0.001 0.000 0.191 21 0.092 0.000 0.000 0.092 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.093 0.000 0.000 0.093 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.17 0.09 22.57 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 41.579 User time (sec): 39.616 System time (sec): 1.963 Elapsed time (sec): 41.700 Maximum memory used (kb): 1245744. Average memory used (kb): N/A Minor page faults: 221341 Major page faults: 0 Voluntary context switches: 527