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 22:03:04 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 0.227 0.484- 6 1.64 5 1.65 2 0.534 0.477 0.403- 6 1.67 8 1.68 3 0.333 0.373 0.657- 5 1.61 7 1.63 4 0.345 0.617 0.570- 18 1.12 7 1.66 8 2.17 5 0.333 0.236 0.574- 10 1.48 9 1.49 3 1.61 1 1.65 6 0.593 0.325 0.439- 12 1.49 11 1.51 1 1.64 2 1.67 7 0.283 0.524 0.692- 14 1.45 13 1.46 3 1.63 4 1.66 8 0.504 0.641 0.424- 17 1.48 16 1.50 2 1.68 4 2.17 9 0.331 0.116 0.663- 5 1.49 10 0.216 0.232 0.482- 5 1.48 11 0.662 0.249 0.329- 6 1.51 12 0.692 0.331 0.551- 6 1.49 13 0.137 0.525 0.699- 7 1.46 14 0.340 0.562 0.820- 7 1.45 15 0.375 0.768 0.426- 16 0.540 0.684 0.284- 8 1.50 17 0.593 0.682 0.534- 8 1.48 18 0.330 0.703 0.501- 4 1.12 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) 0.469759290 0.226520180 0.483550320 0.533717520 0.476536070 0.403013220 0.333483640 0.373113580 0.657394560 0.345269280 0.616717030 0.569861710 0.332618840 0.235908330 0.574056310 0.593158810 0.325244120 0.439222580 0.282618190 0.523759280 0.691906470 0.503567170 0.640764880 0.423534250 0.330814350 0.115870130 0.662619060 0.216214750 0.232436720 0.482125410 0.661559510 0.249393040 0.328541130 0.691688880 0.331035050 0.551072370 0.137060080 0.524913210 0.699156870 0.339890170 0.562437360 0.819860440 0.375454690 0.767890790 0.425991800 0.540106260 0.684483070 0.284262930 0.592729640 0.682269000 0.534092470 0.330375070 0.703226120 0.500796080 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) 0.46975929 0.22652018 0.48355032 0.53371752 0.47653607 0.40301322 0.33348364 0.37311358 0.65739456 0.34526928 0.61671703 0.56986171 0.33261884 0.23590833 0.57405631 0.59315881 0.32524412 0.43922258 0.28261819 0.52375928 0.69190647 0.50356717 0.64076488 0.42353425 0.33081435 0.11587013 0.66261906 0.21621475 0.23243672 0.48212541 0.66155951 0.24939304 0.32854113 0.69168888 0.33103505 0.55107237 0.13706008 0.52491321 0.69915687 0.33989017 0.56243736 0.81986044 0.37545469 0.76789079 0.42599180 0.54010626 0.68448307 0.28426293 0.59272964 0.68226900 0.53409247 0.33037507 0.70322612 0.50079608 position of ions in cartesian coordinates (Angst): 4.69759290 2.26520180 4.83550320 5.33717520 4.76536070 4.03013220 3.33483640 3.73113580 6.57394560 3.45269280 6.16717030 5.69861710 3.32618840 2.35908330 5.74056310 5.93158810 3.25244120 4.39222580 2.82618190 5.23759280 6.91906470 5.03567170 6.40764880 4.23534250 3.30814350 1.15870130 6.62619060 2.16214750 2.32436720 4.82125410 6.61559510 2.49393040 3.28541130 6.91688880 3.31035050 5.51072370 1.37060080 5.24913210 6.99156870 3.39890170 5.62437360 8.19860440 3.75454690 7.67890790 4.25991800 5.40106260 6.84483070 2.84262930 5.92729640 6.82269000 5.34092470 3.30375070 7.03226120 5.00796080 -------------------------------------------------------------------------------------------------------- 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 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) : 0.3708933E+03 (-0.1430404E+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 = 1096.69709535 -Hartree energ DENC = -2891.50801488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45606363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00423218 eigenvalues EBANDS = -267.47240008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.89332983 eV energy without entropy = 370.89756201 energy(sigma->0) = 370.89474056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3664206E+03 (-0.3552042E+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 = 1096.69709535 -Hartree energ DENC = -2891.50801488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45606363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00226816 eigenvalues EBANDS = -633.89945438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.47277587 eV energy without entropy = 4.47050772 energy(sigma->0) = 4.47201982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9764877E+02 (-0.9725065E+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 = 1096.69709535 -Hartree energ DENC = -2891.50801488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45606363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01221050 eigenvalues EBANDS = -731.55816374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.17599115 eV energy without entropy = -93.18820165 energy(sigma->0) = -93.18006131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.5015397E+01 (-0.4999234E+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 = 1096.69709535 -Hartree energ DENC = -2891.50801488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45606363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01175150 eigenvalues EBANDS = -736.57310141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.19138781 eV energy without entropy = -98.20313931 energy(sigma->0) = -98.19530498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1071252E+00 (-0.1070856E+00) number of electron 49.9999893 magnetization augmentation part 2.6756663 magnetization Broyden mixing: rms(total) = 0.22034E+01 rms(broyden)= 0.22025E+01 rms(prec ) = 0.27082E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -2891.50801488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45606363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01173430 eigenvalues EBANDS = -736.68020945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.29851305 eV energy without entropy = -98.31024735 energy(sigma->0) = -98.30242448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8407499E+01 (-0.3004477E+01) number of electron 49.9999912 magnetization augmentation part 2.1046951 magnetization Broyden mixing: rms(total) = 0.11400E+01 rms(broyden)= 0.11397E+01 rms(prec ) = 0.12726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -2992.92289224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02444958 PAW double counting = 3073.65265986 -3011.99709780 entropy T*S EENTRO = 0.01962951 eigenvalues EBANDS = -632.00000962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89101417 eV energy without entropy = -89.91064368 energy(sigma->0) = -89.89755734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8159083E+00 (-0.1698216E+00) number of electron 49.9999914 magnetization augmentation part 2.0228488 magnetization Broyden mixing: rms(total) = 0.47512E+00 rms(broyden)= 0.47506E+00 rms(prec ) = 0.58144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 1.1082 1.4182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3017.22734110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.96148055 PAW double counting = 4619.31588514 -4557.74972276 entropy T*S EENTRO = 0.02561857 eigenvalues EBANDS = -608.73327281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07510587 eV energy without entropy = -89.10072444 energy(sigma->0) = -89.08364540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3789862E+00 (-0.6036398E-01) number of electron 49.9999913 magnetization augmentation part 2.0449953 magnetization Broyden mixing: rms(total) = 0.16582E+00 rms(broyden)= 0.16580E+00 rms(prec ) = 0.22874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 2.1243 1.0941 1.0941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3032.84990401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.19278190 PAW double counting = 5327.49642082 -5265.93024494 entropy T*S EENTRO = 0.02572246 eigenvalues EBANDS = -593.96314245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.69611969 eV energy without entropy = -88.72184214 energy(sigma->0) = -88.70469384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8929159E-01 (-0.1342230E-01) number of electron 49.9999913 magnetization augmentation part 2.0434080 magnetization Broyden mixing: rms(total) = 0.49166E-01 rms(broyden)= 0.49137E-01 rms(prec ) = 0.94626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.2902 1.0802 1.0802 1.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3048.67744383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14449703 PAW double counting = 5595.68463155 -5534.17734602 entropy T*S EENTRO = 0.02587504 eigenvalues EBANDS = -578.93928841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.60682810 eV energy without entropy = -88.63270314 energy(sigma->0) = -88.61545311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1015047E-01 (-0.2193278E-02) number of electron 49.9999913 magnetization augmentation part 2.0384518 magnetization Broyden mixing: rms(total) = 0.31890E-01 rms(broyden)= 0.31879E-01 rms(prec ) = 0.65841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.2173 1.7825 1.0419 1.0419 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3054.46330825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39303297 PAW double counting = 5630.23052227 -5568.72962798 entropy T*S EENTRO = 0.02584827 eigenvalues EBANDS = -573.38539146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.59667763 eV energy without entropy = -88.62252589 energy(sigma->0) = -88.60529372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1153528E-03 (-0.1176556E-02) number of electron 49.9999913 magnetization augmentation part 2.0384668 magnetization Broyden mixing: rms(total) = 0.16934E-01 rms(broyden)= 0.16927E-01 rms(prec ) = 0.42722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.3373 2.3373 1.0656 1.0656 0.8587 0.8587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3058.20866990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48167048 PAW double counting = 5602.21008275 -5540.69234933 entropy T*S EENTRO = 0.02573291 eigenvalues EBANDS = -569.74527573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.59656227 eV energy without entropy = -88.62229518 energy(sigma->0) = -88.60513991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.2552298E-02 (-0.2919200E-03) number of electron 49.9999913 magnetization augmentation part 2.0393844 magnetization Broyden mixing: rms(total) = 0.12036E-01 rms(broyden)= 0.12034E-01 rms(prec ) = 0.28626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.5086 2.5086 0.8980 1.0940 1.0940 1.0221 1.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3061.25811458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54813318 PAW double counting = 5583.79119807 -5522.25863642 entropy T*S EENTRO = 0.02570030 eigenvalues EBANDS = -566.77964166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.59911457 eV energy without entropy = -88.62481487 energy(sigma->0) = -88.60768134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3847057E-02 (-0.2206872E-03) number of electron 49.9999913 magnetization augmentation part 2.0393873 magnetization Broyden mixing: rms(total) = 0.74199E-02 rms(broyden)= 0.74168E-02 rms(prec ) = 0.16892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 3.3928 2.5182 1.7805 0.8891 1.0151 1.0151 0.9719 0.9719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3063.53987970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58486336 PAW double counting = 5575.43920221 -5513.89689191 entropy T*S EENTRO = 0.02578365 eigenvalues EBANDS = -564.54828578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.60296163 eV energy without entropy = -88.62874528 energy(sigma->0) = -88.61155618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3736291E-02 (-0.8126226E-04) number of electron 49.9999913 magnetization augmentation part 2.0392795 magnetization Broyden mixing: rms(total) = 0.56471E-02 rms(broyden)= 0.56464E-02 rms(prec ) = 0.10159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 4.0509 2.7003 2.1631 1.1819 1.1819 1.0486 1.0486 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3064.92407607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59641062 PAW double counting = 5573.55807340 -5512.01100846 entropy T*S EENTRO = 0.02578392 eigenvalues EBANDS = -563.18412786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.60669792 eV energy without entropy = -88.63248184 energy(sigma->0) = -88.61529256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3341989E-02 (-0.8482471E-04) number of electron 49.9999913 magnetization augmentation part 2.0386538 magnetization Broyden mixing: rms(total) = 0.32266E-02 rms(broyden)= 0.32232E-02 rms(prec ) = 0.55390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7283 5.1226 2.6704 2.2234 1.3542 1.0163 1.0163 1.0485 1.0485 0.8916 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.64351761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60518361 PAW double counting = 5576.25886661 -5514.71372757 entropy T*S EENTRO = 0.02572908 eigenvalues EBANDS = -562.47482058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61003991 eV energy without entropy = -88.63576899 energy(sigma->0) = -88.61861627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1337881E-02 (-0.1677857E-04) number of electron 49.9999913 magnetization augmentation part 2.0386787 magnetization Broyden mixing: rms(total) = 0.29077E-02 rms(broyden)= 0.29073E-02 rms(prec ) = 0.43575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7610 5.7881 2.5294 2.5294 1.6039 1.0826 1.0826 1.0492 1.0492 0.8697 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.69577102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60108279 PAW double counting = 5575.90982510 -5514.36470063 entropy T*S EENTRO = 0.02576038 eigenvalues EBANDS = -562.41982095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61137779 eV energy without entropy = -88.63713817 energy(sigma->0) = -88.61996458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.9619974E-03 (-0.2066168E-04) number of electron 49.9999913 magnetization augmentation part 2.0387666 magnetization Broyden mixing: rms(total) = 0.16260E-02 rms(broyden)= 0.16240E-02 rms(prec ) = 0.26078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8293 6.5061 2.9272 2.3156 1.9602 0.9422 0.9422 1.0339 1.0339 1.0461 1.0461 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.74499368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59959800 PAW double counting = 5576.54786702 -5515.00285714 entropy T*S EENTRO = 0.02578190 eigenvalues EBANDS = -562.36998243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61233979 eV energy without entropy = -88.63812169 energy(sigma->0) = -88.62093375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.6083832E-03 (-0.9442661E-05) number of electron 49.9999913 magnetization augmentation part 2.0390187 magnetization Broyden mixing: rms(total) = 0.99521E-03 rms(broyden)= 0.99418E-03 rms(prec ) = 0.15304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8725 7.1161 3.4192 2.5748 2.1182 1.0348 1.0348 1.0947 1.0947 1.0734 0.9214 0.9214 0.9694 0.9694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.66525032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59342336 PAW double counting = 5575.09731131 -5513.55174181 entropy T*S EENTRO = 0.02575112 eigenvalues EBANDS = -562.44468837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61294817 eV energy without entropy = -88.63869929 energy(sigma->0) = -88.62153187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.2545830E-03 (-0.2859290E-05) number of electron 49.9999913 magnetization augmentation part 2.0390072 magnetization Broyden mixing: rms(total) = 0.76128E-03 rms(broyden)= 0.76114E-03 rms(prec ) = 0.10383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8930 7.3490 3.7898 2.4435 2.4435 1.5274 1.0731 1.0731 1.0773 1.0773 0.8753 0.9140 0.9140 0.9720 0.9720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.68187800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59403517 PAW double counting = 5575.95313314 -5514.40774464 entropy T*S EENTRO = 0.02576042 eigenvalues EBANDS = -562.42875539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61320275 eV energy without entropy = -88.63896318 energy(sigma->0) = -88.62178956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1249606E-03 (-0.2560449E-05) number of electron 49.9999913 magnetization augmentation part 2.0389579 magnetization Broyden mixing: rms(total) = 0.51472E-03 rms(broyden)= 0.51409E-03 rms(prec ) = 0.68144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 7.4663 4.0897 2.6276 2.3492 1.7244 0.9103 0.9103 1.0338 1.0338 0.9517 0.9517 0.9953 0.9953 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.65756634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59320519 PAW double counting = 5575.96282142 -5514.41743771 entropy T*S EENTRO = 0.02577005 eigenvalues EBANDS = -562.45236687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61332771 eV energy without entropy = -88.63909777 energy(sigma->0) = -88.62191773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3611605E-04 (-0.4528021E-06) number of electron 49.9999913 magnetization augmentation part 2.0389180 magnetization Broyden mixing: rms(total) = 0.51431E-03 rms(broyden)= 0.51427E-03 rms(prec ) = 0.65674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9083 7.6301 4.3887 2.5583 2.5583 1.9713 1.3123 1.1753 1.1753 1.1078 1.1078 0.9074 0.9074 0.9431 0.9431 0.9234 0.9234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.66868447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59402240 PAW double counting = 5576.22591121 -5514.68064089 entropy T*S EENTRO = 0.02576962 eigenvalues EBANDS = -562.44198823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61336383 eV energy without entropy = -88.63913345 energy(sigma->0) = -88.62195370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.3105757E-04 (-0.5037290E-06) number of electron 49.9999913 magnetization augmentation part 2.0388555 magnetization Broyden mixing: rms(total) = 0.25668E-03 rms(broyden)= 0.25653E-03 rms(prec ) = 0.32840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9244 7.7675 4.8754 2.9055 2.5719 2.0506 1.4756 0.9571 0.9571 1.1407 1.1407 1.0702 1.0702 0.9889 0.9889 0.8942 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.67361698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59434665 PAW double counting = 5576.14972745 -5514.60451986 entropy T*S EENTRO = 0.02576646 eigenvalues EBANDS = -562.43734516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61339489 eV energy without entropy = -88.63916135 energy(sigma->0) = -88.62198371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5848035E-05 (-0.2579844E-06) number of electron 49.9999913 magnetization augmentation part 2.0388555 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.69709535 -Hartree energ DENC = -3065.66744871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59404730 PAW double counting = 5576.00339869 -5514.45810508 entropy T*S EENTRO = 0.02576399 eigenvalues EBANDS = -562.44330347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.61340073 eV energy without entropy = -88.63916473 energy(sigma->0) = -88.62198873 -------------------------------------------------------------------------------------------------------- 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 -79.4360 2 -79.5997 3 -79.7801 4 -79.7900 5 -92.9239 6 -93.0879 7 -93.1391 8 -93.6106 9 -39.4620 10 -39.4345 11 -39.5426 12 -39.4933 13 -39.9913 14 -39.8357 15 -39.5886 16 -39.5929 17 -39.8233 18 -42.4771 E-fermi : -5.5779 XC(G=0): -2.5958 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3040 2.00000 2 -23.7164 2.00000 3 -23.6200 2.00000 4 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-.300E+02 0.196E+02 0.113E+02 -.826E-04 0.151E-03 -.151E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69759 2.26520 4.83550 -0.093761 0.002837 0.021202 5.33718 4.76536 4.03013 -0.142217 -0.143892 0.058465 3.33484 3.73114 6.57395 -0.006909 0.263455 0.798849 3.45269 6.16717 5.69862 -0.096279 0.026898 -0.459614 3.32619 2.35908 5.74056 0.056845 -1.085062 -0.669044 5.93159 3.25244 4.39223 -0.118293 0.082486 0.040239 2.82618 5.23759 6.91906 0.446044 -0.111056 -0.492823 5.03567 6.40765 4.23534 0.000088 -0.000369 0.117494 3.30814 1.15870 6.62619 0.016156 0.159205 0.081386 2.16215 2.32437 4.82125 -0.133404 0.042304 -0.053463 6.61560 2.49393 3.28541 -0.244625 0.560292 -0.111033 6.91689 3.31035 5.51072 -0.044636 0.292164 0.064278 1.37060 5.24913 6.99157 -0.609148 0.187538 -0.142298 3.39890 5.62437 8.19860 0.262744 0.217050 0.506771 3.75455 7.67891 4.25992 0.795858 -0.537693 -0.589707 5.40106 6.84483 2.84263 -0.035996 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2.929 0.005 4.183 5 0.673 0.976 0.324 1.973 6 0.667 0.940 0.296 1.903 7 0.679 0.979 0.310 1.967 8 0.670 0.851 0.209 1.729 9 0.152 0.001 0.000 0.153 10 0.154 0.001 0.000 0.154 11 0.149 0.001 0.000 0.150 12 0.152 0.001 0.000 0.153 13 0.156 0.001 0.000 0.156 14 0.156 0.001 0.000 0.157 15 0.144 0.001 0.000 0.145 16 0.149 0.001 0.000 0.149 17 0.151 0.001 0.000 0.152 18 0.119 0.005 0.000 0.124 -------------------------------------------------- tot 9.12 15.61 1.16 25.89 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): 162.931 User time (sec): 162.099 System time (sec): 0.832 Elapsed time (sec): 163.064 Maximum memory used (kb): 891476. Average memory used (kb): N/A Minor page faults: 171741 Major page faults: 0 Voluntary context switches: 2492