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 21:46:15 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 0.226 0.483- 5 1.65 6 1.65 2 0.538 0.475 0.398- 6 1.68 8 1.69 3 0.332 0.376 0.661- 7 1.64 5 1.65 4 0.341 0.625 0.572- 18 1.08 7 1.62 5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.65 3 1.65 6 0.595 0.322 0.438- 12 1.51 11 1.52 1 1.65 2 1.68 7 0.283 0.529 0.690- 14 1.46 13 1.46 4 1.62 3 1.64 8 0.506 0.640 0.421- 17 1.47 16 1.49 2 1.69 9 0.331 0.114 0.663- 5 1.50 10 0.216 0.232 0.481- 5 1.49 11 0.664 0.244 0.328- 6 1.52 12 0.694 0.329 0.553- 6 1.51 13 0.137 0.520 0.702- 7 1.46 14 0.339 0.559 0.821- 7 1.46 15 0.367 0.773 0.424- 16 0.543 0.685 0.284- 8 1.49 17 0.591 0.680 0.533- 8 1.47 18 0.330 0.709 0.506- 4 1.08 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) 0.469518130 0.225741800 0.483401170 0.538391160 0.475317160 0.398308620 0.332490350 0.375631900 0.660621030 0.340528590 0.624592290 0.571549890 0.332517090 0.234655930 0.574099880 0.595483220 0.322274060 0.438391480 0.282678350 0.529425150 0.689796860 0.505781150 0.640065180 0.420808120 0.330793640 0.113541190 0.662855360 0.215855710 0.232406030 0.481029130 0.664289020 0.243915240 0.327837930 0.693524350 0.329155530 0.552823380 0.137242170 0.520272610 0.702101880 0.339143160 0.558595880 0.820903180 0.367049620 0.773211730 0.423540950 0.543130720 0.684769810 0.283672910 0.591203320 0.679506520 0.533443180 0.330466390 0.709439940 0.505873050 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) 0.46951813 0.22574180 0.48340117 0.53839116 0.47531716 0.39830862 0.33249035 0.37563190 0.66062103 0.34052859 0.62459229 0.57154989 0.33251709 0.23465593 0.57409988 0.59548322 0.32227406 0.43839148 0.28267835 0.52942515 0.68979686 0.50578115 0.64006518 0.42080812 0.33079364 0.11354119 0.66285536 0.21585571 0.23240603 0.48102913 0.66428902 0.24391524 0.32783793 0.69352435 0.32915553 0.55282338 0.13724217 0.52027261 0.70210188 0.33914316 0.55859588 0.82090318 0.36704962 0.77321173 0.42354095 0.54313072 0.68476981 0.28367291 0.59120332 0.67950652 0.53344318 0.33046639 0.70943994 0.50587305 position of ions in cartesian coordinates (Angst): 4.69518130 2.25741800 4.83401170 5.38391160 4.75317160 3.98308620 3.32490350 3.75631900 6.60621030 3.40528590 6.24592290 5.71549890 3.32517090 2.34655930 5.74099880 5.95483220 3.22274060 4.38391480 2.82678350 5.29425150 6.89796860 5.05781150 6.40065180 4.20808120 3.30793640 1.13541190 6.62855360 2.15855710 2.32406030 4.81029130 6.64289020 2.43915240 3.27837930 6.93524350 3.29155530 5.52823380 1.37242170 5.20272610 7.02101880 3.39143160 5.58595880 8.20903180 3.67049620 7.73211730 4.23540950 5.43130720 6.84769810 2.83672910 5.91203320 6.79506520 5.33443180 3.30466390 7.09439940 5.05873050 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 Maximum index for augmentation-charges 4065 (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 : 632 total energy-change (2. order) : 0.3676113E+03 (-0.1428869E+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 = 1044.54198558 -Hartree energ DENC = -2843.42191866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17165760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00466630 eigenvalues EBANDS = -266.40060700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.61126922 eV energy without entropy = 367.61593552 energy(sigma->0) = 367.61282466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3626256E+03 (-0.3506681E+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 = 1044.54198558 -Hartree energ DENC = -2843.42191866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17165760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00387498 eigenvalues EBANDS = -629.03469853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.98571897 eV energy without entropy = 4.98184398 energy(sigma->0) = 4.98442731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9800542E+02 (-0.9757532E+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 = 1044.54198558 -Hartree energ DENC = -2843.42191866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17165760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01228510 eigenvalues EBANDS = -727.04852540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.01969778 eV energy without entropy = -93.03198288 energy(sigma->0) = -93.02379281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4837389E+01 (-0.4821847E+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 = 1044.54198558 -Hartree energ DENC = -2843.42191866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17165760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160148 eigenvalues EBANDS = -731.88523072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.85708672 eV energy without entropy = -97.86868820 energy(sigma->0) = -97.86095388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1008278E+00 (-0.1007862E+00) number of electron 49.9999987 magnetization augmentation part 2.6732221 magnetization Broyden mixing: rms(total) = 0.21742E+01 rms(broyden)= 0.21733E+01 rms(prec ) = 0.26846E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -2843.42191866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17165760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160059 eigenvalues EBANDS = -731.98605759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.95791447 eV energy without entropy = -97.96951507 energy(sigma->0) = -97.96178134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8384870E+01 (-0.3047608E+01) number of electron 49.9999990 magnetization augmentation part 2.0922310 magnetization Broyden mixing: rms(total) = 0.11216E+01 rms(broyden)= 0.11212E+01 rms(prec ) = 0.12524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 1.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -2944.09503440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.73021664 PAW double counting = 3025.11147241 -2963.42805423 entropy T*S EENTRO = 0.01569074 eigenvalues EBANDS = -628.08447275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57304480 eV energy without entropy = -89.58873555 energy(sigma->0) = -89.57827505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7704318E+00 (-0.1671174E+00) number of electron 49.9999990 magnetization augmentation part 2.0138581 magnetization Broyden mixing: rms(total) = 0.47413E+00 rms(broyden)= 0.47407E+00 rms(prec ) = 0.58090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 1.1063 1.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -2966.62208109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.56336014 PAW double counting = 4480.63889371 -4419.01772464 entropy T*S EENTRO = 0.02385431 eigenvalues EBANDS = -606.56605221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.80261300 eV energy without entropy = -88.82646731 energy(sigma->0) = -88.81056444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3766239E+00 (-0.6127070E-01) number of electron 49.9999990 magnetization augmentation part 2.0356787 magnetization Broyden mixing: rms(total) = 0.16514E+00 rms(broyden)= 0.16512E+00 rms(prec ) = 0.22706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.1201 1.0896 1.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -2981.73661557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.77150476 PAW double counting = 5147.40062019 -5085.77597378 entropy T*S EENTRO = 0.02528828 eigenvalues EBANDS = -592.28794976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.42598910 eV energy without entropy = -88.45127738 energy(sigma->0) = -88.43441853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8721142E-01 (-0.1282385E-01) number of electron 49.9999989 magnetization augmentation part 2.0334989 magnetization Broyden mixing: rms(total) = 0.46492E-01 rms(broyden)= 0.46471E-01 rms(prec ) = 0.89856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.3698 1.0631 1.0631 1.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -2997.42359300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72768453 PAW double counting = 5398.76912909 -5337.20346851 entropy T*S EENTRO = 0.02533753 eigenvalues EBANDS = -577.41100411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33877768 eV energy without entropy = -88.36411522 energy(sigma->0) = -88.34722353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1016216E-01 (-0.3279115E-02) number of electron 49.9999989 magnetization augmentation part 2.0274917 magnetization Broyden mixing: rms(total) = 0.31804E-01 rms(broyden)= 0.31789E-01 rms(prec ) = 0.60506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 2.1586 1.8990 0.9393 1.0771 1.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3005.01286245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04980265 PAW double counting = 5440.15262400 -5378.59561436 entropy T*S EENTRO = 0.02576365 eigenvalues EBANDS = -570.12546579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.32861552 eV energy without entropy = -88.35437917 energy(sigma->0) = -88.33720341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2068984E-02 (-0.5665946E-03) number of electron 49.9999989 magnetization augmentation part 2.0295418 magnetization Broyden mixing: rms(total) = 0.17833E-01 rms(broyden)= 0.17811E-01 rms(prec ) = 0.43661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 2.4253 2.4253 1.1192 1.1192 0.9329 0.6585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3006.48607117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04152383 PAW double counting = 5404.63641575 -5343.06044155 entropy T*S EENTRO = 0.02540265 eigenvalues EBANDS = -568.66465079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33068451 eV energy without entropy = -88.35608716 energy(sigma->0) = -88.33915206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.2608419E-02 (-0.6044143E-03) number of electron 49.9999989 magnetization augmentation part 2.0319793 magnetization Broyden mixing: rms(total) = 0.15139E-01 rms(broyden)= 0.15134E-01 rms(prec ) = 0.29263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 2.4903 2.4903 1.0820 1.0820 0.8747 0.8747 0.7020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3009.45690172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10049591 PAW double counting = 5384.44341530 -5322.85161664 entropy T*S EENTRO = 0.02527388 eigenvalues EBANDS = -565.77109643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33329293 eV energy without entropy = -88.35856680 energy(sigma->0) = -88.34171755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1789791E-02 (-0.1743748E-03) number of electron 49.9999989 magnetization augmentation part 2.0295377 magnetization Broyden mixing: rms(total) = 0.87935E-02 rms(broyden)= 0.87902E-02 rms(prec ) = 0.20190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 2.6687 2.6687 1.4366 1.2377 1.0139 1.0139 0.8992 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3011.02247932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14956941 PAW double counting = 5391.94747365 -5330.35599527 entropy T*S EENTRO = 0.02531500 eigenvalues EBANDS = -564.25610296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33508272 eV energy without entropy = -88.36039771 energy(sigma->0) = -88.34352105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4469566E-02 (-0.1817339E-03) number of electron 49.9999989 magnetization augmentation part 2.0300611 magnetization Broyden mixing: rms(total) = 0.66609E-02 rms(broyden)= 0.66569E-02 rms(prec ) = 0.12171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 3.7595 2.5670 2.0348 1.1186 1.1186 0.9304 0.9304 0.8819 0.6520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3012.60852454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15975122 PAW double counting = 5383.86786646 -5322.26523040 entropy T*S EENTRO = 0.02522049 eigenvalues EBANDS = -562.69577229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33955228 eV energy without entropy = -88.36477277 energy(sigma->0) = -88.34795911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1927797E-02 (-0.4826259E-04) number of electron 49.9999989 magnetization augmentation part 2.0290436 magnetization Broyden mixing: rms(total) = 0.36909E-02 rms(broyden)= 0.36899E-02 rms(prec ) = 0.70478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6617 4.8006 2.6008 2.1881 1.2156 1.0852 1.0852 1.0638 1.0638 0.8595 0.6543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.58638394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18155681 PAW double counting = 5384.94595261 -5323.34554482 entropy T*S EENTRO = 0.02519892 eigenvalues EBANDS = -561.73939645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34148008 eV energy without entropy = -88.36667900 energy(sigma->0) = -88.34987972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2636720E-02 (-0.6547700E-04) number of electron 49.9999989 magnetization augmentation part 2.0293547 magnetization Broyden mixing: rms(total) = 0.33155E-02 rms(broyden)= 0.33128E-02 rms(prec ) = 0.49761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7069 5.5430 2.4986 2.4986 1.6357 1.0224 1.0224 1.0468 1.0468 0.9502 0.8594 0.6522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.78794163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17357265 PAW double counting = 5383.61336108 -5322.01350632 entropy T*S EENTRO = 0.02517404 eigenvalues EBANDS = -561.53191340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34411680 eV energy without entropy = -88.36929084 energy(sigma->0) = -88.35250815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.9542066E-03 (-0.1223951E-04) number of electron 49.9999989 magnetization augmentation part 2.0297090 magnetization Broyden mixing: rms(total) = 0.16918E-02 rms(broyden)= 0.16911E-02 rms(prec ) = 0.26980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7128 6.0563 2.5876 2.5876 1.6479 1.1181 1.1181 0.9702 0.9702 1.0133 1.0133 0.8160 0.6554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.79787305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17032254 PAW double counting = 5383.43578304 -5321.83579391 entropy T*S EENTRO = 0.02517816 eigenvalues EBANDS = -561.51982457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34507101 eV energy without entropy = -88.37024917 energy(sigma->0) = -88.35346373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.4680722E-03 (-0.1109149E-04) number of electron 49.9999989 magnetization augmentation part 2.0295952 magnetization Broyden mixing: rms(total) = 0.14080E-02 rms(broyden)= 0.14067E-02 rms(prec ) = 0.21585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7692 6.7208 3.0851 2.4563 1.8011 1.0561 1.0561 1.1572 1.1572 0.9900 0.9900 0.6519 0.9938 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.82566765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16998687 PAW double counting = 5384.57409696 -5322.97437010 entropy T*S EENTRO = 0.02517914 eigenvalues EBANDS = -561.49190108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34553908 eV energy without entropy = -88.37071821 energy(sigma->0) = -88.35393212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.3847806E-03 (-0.4051640E-05) number of electron 49.9999989 magnetization augmentation part 2.0296273 magnetization Broyden mixing: rms(total) = 0.59378E-03 rms(broyden)= 0.59283E-03 rms(prec ) = 0.97848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 7.2694 3.6540 2.4400 2.4400 1.4662 1.0339 1.0339 1.0073 1.0073 1.0324 1.0324 0.8817 0.8817 0.6517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.79387253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16704288 PAW double counting = 5384.73809610 -5323.13820350 entropy T*S EENTRO = 0.02516236 eigenvalues EBANDS = -561.52128595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34592386 eV energy without entropy = -88.37108622 energy(sigma->0) = -88.35431131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2065064E-03 (-0.2674667E-05) number of electron 49.9999989 magnetization augmentation part 2.0295882 magnetization Broyden mixing: rms(total) = 0.48501E-03 rms(broyden)= 0.48466E-03 rms(prec ) = 0.67881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8424 7.4291 3.9154 2.5213 2.5213 1.5167 1.0039 1.0039 1.1352 1.1352 0.9658 0.9658 1.0109 1.0109 0.8473 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.78775591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16646024 PAW double counting = 5384.81772090 -5323.21788060 entropy T*S EENTRO = 0.02515960 eigenvalues EBANDS = -561.52697136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34613037 eV energy without entropy = -88.37128996 energy(sigma->0) = -88.35451690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5475963E-04 (-0.5577553E-06) number of electron 49.9999989 magnetization augmentation part 2.0295659 magnetization Broyden mixing: rms(total) = 0.19489E-03 rms(broyden)= 0.19465E-03 rms(prec ) = 0.30118E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 7.7250 4.5109 2.5600 2.5600 2.0451 1.0231 1.0231 1.3787 1.0727 1.0727 1.0028 1.0028 0.6522 0.8517 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.78073525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16641892 PAW double counting = 5384.88282238 -5323.28305084 entropy T*S EENTRO = 0.02516385 eigenvalues EBANDS = -561.53394095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34618513 eV energy without entropy = -88.37134898 energy(sigma->0) = -88.35457308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.3460969E-04 (-0.6467527E-06) number of electron 49.9999989 magnetization augmentation part 2.0295436 magnetization Broyden mixing: rms(total) = 0.31130E-03 rms(broyden)= 0.31111E-03 rms(prec ) = 0.39801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8558 7.7698 4.6072 2.7880 2.4538 2.0476 1.4135 0.9864 0.9864 1.0786 1.0786 0.6521 1.0278 1.0278 0.8763 0.8763 0.9394 0.9394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.78264505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16686740 PAW double counting = 5384.95386343 -5323.35415896 entropy T*S EENTRO = 0.02516643 eigenvalues EBANDS = -561.53244976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34621974 eV energy without entropy = -88.37138616 energy(sigma->0) = -88.35460854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6885548E-05 (-0.1046519E-06) number of electron 49.9999989 magnetization augmentation part 2.0295436 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.54198558 -Hartree energ DENC = -3013.78407349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16690497 PAW double counting = 5384.84660936 -5323.24688823 entropy T*S EENTRO = 0.02516403 eigenvalues EBANDS = -561.53108005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34622662 eV energy without entropy = -88.37139065 energy(sigma->0) = -88.35461463 -------------------------------------------------------------------------------------------------------- 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 -79.4931 2 -79.6495 3 -79.5098 4 -80.0243 5 -93.0380 6 -93.2188 7 -93.0151 8 -93.8108 9 -39.5509 10 -39.4698 11 -39.5643 12 -39.4520 13 -39.7509 14 -39.6371 15 -39.3854 16 -39.8559 17 -40.0855 18 -42.7144 E-fermi : -5.6072 XC(G=0): -2.6111 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2592 2.00000 2 -23.8371 2.00000 3 -23.4593 2.00000 4 -23.1240 2.00000 5 -14.5388 2.00000 6 -13.4605 2.00000 7 -13.0895 2.00000 8 -11.5237 2.00000 9 -10.4612 2.00000 10 -9.9988 2.00000 11 -9.2717 2.00000 12 -9.2169 2.00000 13 -9.0138 2.00000 14 -8.7764 2.00000 15 -8.3855 2.00000 16 -8.1434 2.00000 17 -7.9178 2.00000 18 -7.3257 2.00000 19 -7.1243 2.00000 20 -7.0427 2.00000 21 -6.9218 2.00000 22 -6.2422 2.00007 23 -6.0751 2.00461 24 -5.7816 2.01253 25 -5.7612 1.96399 26 -1.2418 -0.00000 27 -0.0050 0.00000 28 0.4991 0.00000 29 0.5751 0.00000 30 0.6523 0.00000 31 1.0433 0.00000 32 1.2938 0.00000 33 1.5138 0.00000 34 1.6127 0.00000 35 1.6640 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2595 2.00000 2 -23.8376 2.00000 3 -23.4598 2.00000 4 -23.1245 2.00000 5 -14.5390 2.00000 6 -13.4608 2.00000 7 -13.0898 2.00000 8 -11.5243 2.00000 9 -10.4599 2.00000 10 -10.0000 2.00000 11 -9.2721 2.00000 12 -9.2183 2.00000 13 -9.0142 2.00000 14 -8.7759 2.00000 15 -8.3858 2.00000 16 -8.1438 2.00000 17 -7.9194 2.00000 18 -7.3264 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-.313E+02 0.216E+02 0.130E+02 -.348E-04 0.293E-02 -.690E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69518 2.25742 4.83401 0.085604 0.172055 -0.034713 5.38391 4.75317 3.98309 -0.269223 -0.048812 0.272558 3.32490 3.75632 6.60621 0.131364 -0.686951 -0.253171 3.40529 6.24592 5.71550 0.386221 -0.251217 -0.513776 3.32517 2.34656 5.74100 -0.051483 0.171302 0.020038 5.95483 3.22274 4.38391 -0.121682 0.141588 0.157736 2.82678 5.29425 6.89797 -0.068849 -1.286790 0.509106 5.05781 6.40065 4.20808 -0.144393 -0.247553 -0.091531 3.30794 1.13541 6.62855 0.006500 0.333769 0.005507 2.15856 2.32406 4.81029 -0.016695 0.031891 0.069475 6.64289 2.43915 3.27838 -0.357649 0.666345 0.070574 6.93524 3.29156 5.52823 -0.228988 0.267630 -0.187519 1.37242 5.20273 7.02102 -0.590878 0.390430 -0.228476 3.39143 5.58596 8.20903 0.303149 0.450016 0.424025 3.67050 7.73212 4.23541 1.113809 -0.663995 -0.616565 5.43131 6.84770 2.83673 -0.052019 0.150180 0.021415 5.91203 6.79507 5.33443 0.153020 0.436100 0.043991 3.30466 7.09440 5.05873 -0.277809 -0.025987 0.331324 ----------------------------------------------------------------------------------- total drift: 0.007854 -0.003696 -0.016852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.3462266209 eV energy without entropy= -88.3713906542 energy(sigma->0) = -88.35461463 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.966 0.005 4.210 2 1.233 2.940 0.004 4.177 3 1.233 2.976 0.004 4.214 4 1.249 2.948 0.006 4.203 5 0.669 0.946 0.299 1.915 6 0.665 0.921 0.283 1.868 7 0.678 0.983 0.318 1.979 8 0.678 0.839 0.195 1.712 9 0.150 0.001 0.000 0.151 10 0.152 0.001 0.000 0.153 11 0.148 0.001 0.000 0.148 12 0.150 0.001 0.000 0.151 13 0.155 0.001 0.000 0.156 14 0.156 0.001 0.000 0.157 15 0.139 0.000 0.000 0.139 16 0.150 0.001 0.000 0.150 17 0.152 0.001 0.000 0.153 18 0.123 0.005 0.000 0.129 -------------------------------------------------- tot 9.12 15.53 1.11 25.76 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 162.929 User time (sec): 161.921 System time (sec): 1.008 Elapsed time (sec): 163.091 Maximum memory used (kb): 887948. Average memory used (kb): N/A Minor page faults: 152633 Major page faults: 0 Voluntary context switches: 4832