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 21:06:50 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.470 0.220 0.491- 5 1.63 6 1.65 2 0.560 0.455 0.394- 6 1.65 8 1.68 3 0.329 0.358 0.675- 7 1.65 5 1.66 4 0.364 0.597 0.543- 8 1.66 7 1.70 5 0.335 0.221 0.582- 9 1.48 10 1.49 1 1.63 3 1.66 6 0.604 0.304 0.442- 11 1.49 12 1.49 2 1.65 1 1.65 7 0.293 0.519 0.675- 14 1.53 13 1.54 3 1.65 4 1.70 8 0.499 0.603 0.446- 17 1.50 16 1.56 4 1.66 2 1.68 9 0.339 0.108 0.677- 5 1.48 10 0.217 0.217 0.491- 5 1.49 11 0.662 0.230 0.326- 6 1.49 12 0.701 0.314 0.555- 6 1.49 13 0.139 0.525 0.678- 7 1.54 14 0.345 0.565 0.811- 7 1.53 15 0.329 0.850 0.415- 18 0.73 16 0.508 0.680 0.311- 8 1.56 17 0.602 0.670 0.531- 8 1.50 18 0.315 0.836 0.486- 15 0.73 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470473550 0.219861120 0.491164850 0.559919640 0.455209720 0.394091840 0.328594130 0.358123600 0.674659810 0.364351510 0.596922980 0.542695980 0.334600730 0.221118420 0.581937680 0.603816810 0.303646010 0.442052210 0.292551760 0.519016160 0.675291800 0.499285740 0.602782930 0.446404490 0.338545680 0.107961070 0.677274310 0.216807390 0.216560620 0.490654530 0.661684350 0.230301240 0.326307040 0.700687340 0.313898130 0.555417670 0.139017860 0.525011740 0.678291250 0.344855540 0.565435390 0.811226680 0.328793430 0.850036140 0.415308730 0.508474360 0.680168240 0.311301040 0.602469460 0.670451110 0.530935400 0.315156870 0.836013350 0.486042690 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47047355 0.21986112 0.49116485 0.55991964 0.45520972 0.39409184 0.32859413 0.35812360 0.67465981 0.36435151 0.59692298 0.54269598 0.33460073 0.22111842 0.58193768 0.60381681 0.30364601 0.44205221 0.29255176 0.51901616 0.67529180 0.49928574 0.60278293 0.44640449 0.33854568 0.10796107 0.67727431 0.21680739 0.21656062 0.49065453 0.66168435 0.23030124 0.32630704 0.70068734 0.31389813 0.55541767 0.13901786 0.52501174 0.67829125 0.34485554 0.56543539 0.81122668 0.32879343 0.85003614 0.41530873 0.50847436 0.68016824 0.31130104 0.60246946 0.67045111 0.53093540 0.31515687 0.83601335 0.48604269 position of ions in cartesian coordinates (Angst): 4.70473550 2.19861120 4.91164850 5.59919640 4.55209720 3.94091840 3.28594130 3.58123600 6.74659810 3.64351510 5.96922980 5.42695980 3.34600730 2.21118420 5.81937680 6.03816810 3.03646010 4.42052210 2.92551760 5.19016160 6.75291800 4.99285740 6.02782930 4.46404490 3.38545680 1.07961070 6.77274310 2.16807390 2.16560620 4.90654530 6.61684350 2.30301240 3.26307040 7.00687340 3.13898130 5.55417670 1.39017860 5.25011740 6.78291250 3.44855540 5.65435390 8.11226680 3.28793430 8.50036140 4.15308730 5.08474360 6.80168240 3.11301040 6.02469460 6.70451110 5.30935400 3.15156870 8.36013350 4.86042690 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3697761E+03 (-0.1425397E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2834.68742686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76309549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01184669 eigenvalues EBANDS = -264.43574075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.77612385 eV energy without entropy = 369.76427716 energy(sigma->0) = 369.77217495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3674702E+03 (-0.3551896E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2834.68742686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76309549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00489707 eigenvalues EBANDS = -631.89902189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.30589309 eV energy without entropy = 2.30099601 energy(sigma->0) = 2.30426073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9849195E+02 (-0.9815624E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2834.68742686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76309549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01308046 eigenvalues EBANDS = -730.39915586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.18605749 eV energy without entropy = -96.19913795 energy(sigma->0) = -96.19041765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4342300E+01 (-0.4330083E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2834.68742686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76309549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01374756 eigenvalues EBANDS = -734.74212284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.52835738 eV energy without entropy = -100.54210494 energy(sigma->0) = -100.53293990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8762816E-01 (-0.8757484E-01) number of electron 50.0000044 magnetization augmentation part 2.6912321 magnetization Broyden mixing: rms(total) = 0.22158E+01 rms(broyden)= 0.22149E+01 rms(prec ) = 0.27244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2834.68742686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76309549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01364791 eigenvalues EBANDS = -734.82965136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.61598554 eV energy without entropy = -100.62963345 energy(sigma->0) = -100.62053484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8545705E+01 (-0.3077136E+01) number of electron 50.0000037 magnetization augmentation part 2.1133817 magnetization Broyden mixing: rms(total) = 0.11576E+01 rms(broyden)= 0.11572E+01 rms(prec ) = 0.12897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2934.84549052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.50874909 PAW double counting = 3073.11001696 -3011.43563752 entropy T*S EENTRO = 0.01352298 eigenvalues EBANDS = -631.45612350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.07028004 eV energy without entropy = -92.08380302 energy(sigma->0) = -92.07478770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8197422E+00 (-0.1720285E+00) number of electron 50.0000036 magnetization augmentation part 2.0303658 magnetization Broyden mixing: rms(total) = 0.47449E+00 rms(broyden)= 0.47443E+00 rms(prec ) = 0.57926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1141 1.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2958.83171060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.53002011 PAW double counting = 4635.22932770 -4573.63399904 entropy T*S EENTRO = 0.01330955 eigenvalues EBANDS = -608.59216807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25053787 eV energy without entropy = -91.26384741 energy(sigma->0) = -91.25497438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3656734E+00 (-0.5800750E-01) number of electron 50.0000036 magnetization augmentation part 2.0508584 magnetization Broyden mixing: rms(total) = 0.16577E+00 rms(broyden)= 0.16575E+00 rms(prec ) = 0.22459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.1644 1.1047 1.1047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2973.75712271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.79156884 PAW double counting = 5328.04406526 -5266.44440698 entropy T*S EENTRO = 0.01267885 eigenvalues EBANDS = -594.56633023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88486448 eV energy without entropy = -90.89754334 energy(sigma->0) = -90.88909077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8148090E-01 (-0.1270682E-01) number of electron 50.0000036 magnetization augmentation part 2.0503987 magnetization Broyden mixing: rms(total) = 0.44299E-01 rms(broyden)= 0.44275E-01 rms(prec ) = 0.85845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 2.3949 1.0775 1.0775 1.5409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2989.35733982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78410989 PAW double counting = 5594.33747308 -5532.79262748 entropy T*S EENTRO = 0.01251695 eigenvalues EBANDS = -579.82219867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80338358 eV energy without entropy = -90.81590053 energy(sigma->0) = -90.80755589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8831295E-02 (-0.3126604E-02) number of electron 50.0000036 magnetization augmentation part 2.0431167 magnetization Broyden mixing: rms(total) = 0.27404E-01 rms(broyden)= 0.27395E-01 rms(prec ) = 0.53190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.4742 2.4742 0.9733 1.1561 1.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -2997.52750895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11838946 PAW double counting = 5612.88605161 -5551.35203058 entropy T*S EENTRO = 0.01262102 eigenvalues EBANDS = -571.96675732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79455228 eV energy without entropy = -90.80717330 energy(sigma->0) = -90.79875929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4694491E-02 (-0.1246878E-02) number of electron 50.0000036 magnetization augmentation part 2.0502458 magnetization Broyden mixing: rms(total) = 0.18292E-01 rms(broyden)= 0.18282E-01 rms(prec ) = 0.32677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 2.4552 2.4552 1.1426 1.1426 0.9696 0.9696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3000.20682424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08235089 PAW double counting = 5532.08454982 -5470.51047989 entropy T*S EENTRO = 0.01282232 eigenvalues EBANDS = -569.29634815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79924677 eV energy without entropy = -90.81206910 energy(sigma->0) = -90.80352088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1013869E-02 (-0.2229348E-03) number of electron 50.0000036 magnetization augmentation part 2.0474706 magnetization Broyden mixing: rms(total) = 0.11596E-01 rms(broyden)= 0.11594E-01 rms(prec ) = 0.23514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6012 2.7440 2.5427 0.9250 1.1228 1.1228 1.3757 1.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3001.96274693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15840111 PAW double counting = 5552.18892182 -5490.61995433 entropy T*S EENTRO = 0.01271649 eigenvalues EBANDS = -567.61228128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80026064 eV energy without entropy = -90.81297713 energy(sigma->0) = -90.80449947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 691 total energy-change (2. order) :-0.4934683E-02 (-0.5195760E-03) number of electron 50.0000036 magnetization augmentation part 2.0455120 magnetization Broyden mixing: rms(total) = 0.10172E-01 rms(broyden)= 0.10163E-01 rms(prec ) = 0.15716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 3.4029 2.2596 2.2596 1.1241 1.1241 0.9459 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3004.28209043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19996943 PAW double counting = 5555.74105116 -5494.16190971 entropy T*S EENTRO = 0.01250911 eigenvalues EBANDS = -565.34940736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80519533 eV energy without entropy = -90.81770444 energy(sigma->0) = -90.80936503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1006448E-02 (-0.8159698E-04) number of electron 50.0000036 magnetization augmentation part 2.0461038 magnetization Broyden mixing: rms(total) = 0.66028E-02 rms(broyden)= 0.66023E-02 rms(prec ) = 0.10477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6103 3.8064 2.5047 2.2162 0.9888 0.9888 1.1160 1.1160 0.9035 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3004.82212710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20857263 PAW double counting = 5556.02167383 -5494.44185457 entropy T*S EENTRO = 0.01260320 eigenvalues EBANDS = -564.81975225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80620177 eV energy without entropy = -90.81880497 energy(sigma->0) = -90.81040284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2064711E-02 (-0.1270717E-03) number of electron 50.0000036 magnetization augmentation part 2.0463360 magnetization Broyden mixing: rms(total) = 0.36599E-02 rms(broyden)= 0.36519E-02 rms(prec ) = 0.63564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7881 5.3797 2.7210 2.1501 1.5250 1.0950 1.0950 0.9333 0.9333 1.0245 1.0245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.13105993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20612482 PAW double counting = 5554.62418525 -5493.04591356 entropy T*S EENTRO = 0.01270263 eigenvalues EBANDS = -564.50898816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80826648 eV energy without entropy = -90.82096911 energy(sigma->0) = -90.81250069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.1945761E-02 (-0.2991281E-04) number of electron 50.0000036 magnetization augmentation part 2.0457693 magnetization Broyden mixing: rms(total) = 0.26073E-02 rms(broyden)= 0.26066E-02 rms(prec ) = 0.39177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 5.9309 2.6762 2.3781 1.7642 0.9849 0.9849 1.0850 1.0850 0.9216 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.39964091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20573033 PAW double counting = 5554.08462543 -5492.50782403 entropy T*S EENTRO = 0.01267391 eigenvalues EBANDS = -564.24045946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81021225 eV energy without entropy = -90.82288615 energy(sigma->0) = -90.81443688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1038838E-02 (-0.1135810E-04) number of electron 50.0000036 magnetization augmentation part 2.0460987 magnetization Broyden mixing: rms(total) = 0.94140E-03 rms(broyden)= 0.94067E-03 rms(prec ) = 0.18246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9380 7.0282 3.1858 2.5104 2.0821 1.0093 1.0093 1.2679 1.1054 1.1054 0.9163 1.0180 1.0180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.42441339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20308346 PAW double counting = 5554.44551653 -5492.86883038 entropy T*S EENTRO = 0.01266790 eigenvalues EBANDS = -564.21395769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81125108 eV energy without entropy = -90.82391898 energy(sigma->0) = -90.81547372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.6161865E-03 (-0.7916899E-05) number of electron 50.0000036 magnetization augmentation part 2.0464087 magnetization Broyden mixing: rms(total) = 0.11022E-02 rms(broyden)= 0.11016E-02 rms(prec ) = 0.14654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8852 7.0651 3.2783 2.6131 2.1615 1.0100 1.0100 1.3107 0.9368 0.9368 1.0728 1.0728 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.34719091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19760205 PAW double counting = 5553.82504714 -5492.24798019 entropy T*S EENTRO = 0.01265956 eigenvalues EBANDS = -564.28668740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81186727 eV energy without entropy = -90.82452683 energy(sigma->0) = -90.81608712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1410015E-03 (-0.1229305E-05) number of electron 50.0000036 magnetization augmentation part 2.0463078 magnetization Broyden mixing: rms(total) = 0.55167E-03 rms(broyden)= 0.55156E-03 rms(prec ) = 0.71837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9505 7.4336 3.8660 2.6594 2.2780 1.7066 1.0010 1.0010 1.2205 1.2205 1.0864 1.0864 0.9174 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.35979593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19839324 PAW double counting = 5554.24160978 -5492.66478106 entropy T*S EENTRO = 0.01266600 eigenvalues EBANDS = -564.27478279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81200827 eV energy without entropy = -90.82467427 energy(sigma->0) = -90.81623027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.8347289E-04 (-0.2066201E-05) number of electron 50.0000036 magnetization augmentation part 2.0461041 magnetization Broyden mixing: rms(total) = 0.55608E-03 rms(broyden)= 0.55563E-03 rms(prec ) = 0.71369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9169 7.5204 4.1957 2.6072 2.3562 1.8037 1.1130 1.1130 1.0152 1.0152 0.9321 0.9321 1.0884 1.0884 0.9863 0.9863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.35735414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19873259 PAW double counting = 5554.75886595 -5493.18202546 entropy T*S EENTRO = 0.01266385 eigenvalues EBANDS = -564.27765700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81209174 eV energy without entropy = -90.82475559 energy(sigma->0) = -90.81631303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1450054E-04 (-0.2749801E-06) number of electron 50.0000036 magnetization augmentation part 2.0461460 magnetization Broyden mixing: rms(total) = 0.36029E-03 rms(broyden)= 0.36023E-03 rms(prec ) = 0.46406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9704 7.7247 4.5657 2.6061 2.6061 1.8647 1.5505 1.3010 1.3010 0.9956 0.9956 1.1125 1.1125 0.9807 0.9807 0.9146 0.9146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.34428360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19811828 PAW double counting = 5554.61525441 -5493.03827775 entropy T*S EENTRO = 0.01266140 eigenvalues EBANDS = -564.29026147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81210624 eV energy without entropy = -90.82476765 energy(sigma->0) = -90.81632671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2787165E-04 (-0.7180092E-06) number of electron 50.0000036 magnetization augmentation part 2.0461635 magnetization Broyden mixing: rms(total) = 0.29526E-03 rms(broyden)= 0.29503E-03 rms(prec ) = 0.37397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9489 7.8688 4.8234 2.8082 2.7305 1.9076 1.9076 1.1191 1.1191 1.0037 1.0037 1.1109 1.1109 0.9618 0.9618 0.8933 0.9006 0.9006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.34397914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19813825 PAW double counting = 5554.47782575 -5492.90088349 entropy T*S EENTRO = 0.01266444 eigenvalues EBANDS = -564.29058241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81213412 eV energy without entropy = -90.82479856 energy(sigma->0) = -90.81635560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3206761E-05 (-0.1547989E-06) number of electron 50.0000036 magnetization augmentation part 2.0461635 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1036.39953128 -Hartree energ DENC = -3005.34584300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19826215 PAW double counting = 5554.47912464 -5492.90216591 entropy T*S EENTRO = 0.01266655 eigenvalues EBANDS = -564.28886422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81213732 eV energy without entropy = -90.82480387 energy(sigma->0) = -90.81635951 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6544 2 -79.6188 3 -79.6744 4 -79.9747 5 -93.1195 6 -93.1283 7 -93.5086 8 -93.3747 9 -39.6939 10 -39.6870 11 -39.7044 12 -39.6211 13 -39.7067 14 -39.6639 15 -40.5343 16 -39.4980 17 -39.3624 18 -40.5605 E-fermi : -5.6152 XC(G=0): -2.6151 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2381 2.00000 2 -23.8063 2.00000 3 -23.6547 2.00000 4 -23.1943 2.00000 5 -14.2067 2.00000 6 -13.0501 2.00000 7 -12.9501 2.00000 8 -11.0369 2.00000 9 -10.2601 2.00000 10 -9.6774 2.00000 11 -9.5199 2.00000 12 -9.1931 2.00000 13 -9.1230 2.00000 14 -8.8897 2.00000 15 -8.7128 2.00000 16 -8.3600 2.00000 17 -8.0235 2.00000 18 -7.7648 2.00000 19 -7.5651 2.00000 20 -7.1626 2.00000 21 -6.8912 2.00000 22 -6.7656 2.00000 23 -6.1944 2.00033 24 -6.1104 2.00258 25 -5.7798 1.99139 26 -0.0503 0.00000 27 0.1622 0.00000 28 0.3951 0.00000 29 0.5917 0.00000 30 0.6372 0.00000 31 1.2236 0.00000 32 1.3957 0.00000 33 1.4524 0.00000 34 1.5074 0.00000 35 1.7333 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2386 2.00000 2 -23.8067 2.00000 3 -23.6553 2.00000 4 -23.1948 2.00000 5 -14.2069 2.00000 6 -13.0506 2.00000 7 -12.9502 2.00000 8 -11.0374 2.00000 9 -10.2582 2.00000 10 -9.6789 2.00000 11 -9.5210 2.00000 12 -9.1937 2.00000 13 -9.1241 2.00000 14 -8.8900 2.00000 15 -8.7126 2.00000 16 -8.3607 2.00000 17 -8.0239 2.00000 18 -7.7657 2.00000 19 -7.5660 2.00000 20 -7.1640 2.00000 21 -6.8922 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-.421E+01 0.702E+01 0.653E+01 -.631E-03 0.170E-03 -.175E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70474 2.19861 4.91165 0.272127 -0.032401 -0.140827 5.59920 4.55210 3.94092 -0.518605 0.363834 0.475400 3.28594 3.58124 6.74660 0.063219 0.002744 -0.313336 3.64352 5.96923 5.42696 -0.523567 -0.749537 0.371600 3.34601 2.21118 5.81938 -0.054815 0.258171 0.227516 6.03817 3.03646 4.42052 -0.235547 0.018732 0.104444 2.92552 5.19016 6.75292 -0.025503 -0.113207 0.129404 4.99286 6.02783 4.46404 1.402977 0.142571 -0.632824 3.38546 1.07961 6.77274 -0.024679 -0.119531 -0.009839 2.16807 2.16561 4.90655 0.007100 -0.022668 0.028284 6.61684 2.30301 3.26307 -0.028305 0.099897 0.017908 7.00687 3.13898 5.55418 -0.035957 -0.012619 -0.048149 1.39018 5.25012 6.78291 0.773577 0.350911 -0.400960 3.44856 5.65435 8.11227 -0.055738 0.156033 -0.791286 3.28793 8.50036 4.15309 0.084965 0.247382 -0.606811 5.08474 6.80168 3.11301 -0.925256 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1.235 2.944 0.004 4.184 5 0.673 0.957 0.305 1.935 6 0.672 0.950 0.300 1.921 7 0.665 0.906 0.273 1.844 8 0.662 0.912 0.279 1.853 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.146 0.001 0.000 0.146 14 0.147 0.001 0.000 0.147 15 0.161 0.001 0.000 0.162 16 0.143 0.001 0.000 0.143 17 0.152 0.001 0.000 0.153 18 0.160 0.001 0.000 0.162 -------------------------------------------------- tot 9.13 15.57 1.18 25.88 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.879 User time (sec): 160.087 System time (sec): 0.792 Elapsed time (sec): 161.082 Maximum memory used (kb): 897880. Average memory used (kb): N/A Minor page faults: 119494 Major page faults: 0 Voluntary context switches: 4056