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 2024.09.30 00:46:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 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 0.472 0.219 0.490- 5 1.65 6 1.65 2 0.560 0.460 0.400- 8 1.64 6 1.64 3 0.329 0.352 0.678- 7 1.65 5 1.65 4 0.368 0.585 0.544- 7 1.64 8 1.65 5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.299 0.514 0.676- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.330 0.099 0.663- 5 1.49 10 0.218 0.227 0.483- 5 1.49 11 0.663 0.244 0.325- 6 1.48 12 0.697 0.314 0.560- 6 1.49 13 0.152 0.538 0.666- 7 1.49 14 0.356 0.571 0.800- 7 1.49 15 0.333 0.846 0.417- 18 0.75 16 0.473 0.684 0.332- 8 1.48 17 0.609 0.671 0.538- 8 1.49 18 0.311 0.816 0.483- 15 0.75 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) 0.471744710 0.218614360 0.489555460 0.559939970 0.459594370 0.400090870 0.329069000 0.352152940 0.678346340 0.368155180 0.584653980 0.544219450 0.333015490 0.221060360 0.577937320 0.602841740 0.307260870 0.444564670 0.298734870 0.514249830 0.675525080 0.504735960 0.604853240 0.453631010 0.329715570 0.099347590 0.663266620 0.217581990 0.226632590 0.483259190 0.663416700 0.244492310 0.324772590 0.697241260 0.314033240 0.559907900 0.152320650 0.538125170 0.665604930 0.356446950 0.570827120 0.800189820 0.333003380 0.845726060 0.417352240 0.472712700 0.683876890 0.332204280 0.608762790 0.671090130 0.537855000 0.310647200 0.815926940 0.482775190 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) 0.47174471 0.21861436 0.48955546 0.55993997 0.45959437 0.40009087 0.32906900 0.35215294 0.67834634 0.36815518 0.58465398 0.54421945 0.33301549 0.22106036 0.57793732 0.60284174 0.30726087 0.44456467 0.29873487 0.51424983 0.67552508 0.50473596 0.60485324 0.45363101 0.32971557 0.09934759 0.66326662 0.21758199 0.22663259 0.48325919 0.66341670 0.24449231 0.32477259 0.69724126 0.31403324 0.55990790 0.15232065 0.53812517 0.66560493 0.35644695 0.57082712 0.80018982 0.33300338 0.84572606 0.41735224 0.47271270 0.68387689 0.33220428 0.60876279 0.67109013 0.53785500 0.31064720 0.81592694 0.48277519 position of ions in cartesian coordinates (Angst): 4.71744710 2.18614360 4.89555460 5.59939970 4.59594370 4.00090870 3.29069000 3.52152940 6.78346340 3.68155180 5.84653980 5.44219450 3.33015490 2.21060360 5.77937320 6.02841740 3.07260870 4.44564670 2.98734870 5.14249830 6.75525080 5.04735960 6.04853240 4.53631010 3.29715570 0.99347590 6.63266620 2.17581990 2.26632590 4.83259190 6.63416700 2.44492310 3.24772590 6.97241260 3.14033240 5.59907900 1.52320650 5.38125170 6.65604930 3.56446950 5.70827120 8.00189820 3.33003380 8.45726060 4.17352240 4.72712700 6.83876890 3.32204280 6.08762790 6.71090130 5.37855000 3.10647200 8.15926940 4.82775190 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1357 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3751421E+03 (-0.1427628E+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 = 1088.03008358 -Hartree energ DENC = -2880.02126340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15287843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00602357 eigenvalues EBANDS = -265.75043891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.14210126 eV energy without entropy = 375.13607769 energy(sigma->0) = 375.14009340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3715639E+03 (-0.3583371E+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 = 1088.03008358 -Hartree energ DENC = -2880.02126340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15287843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00448935 eigenvalues EBANDS = -637.31280711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.57819883 eV energy without entropy = 3.57370948 energy(sigma->0) = 3.57670238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1002625E+03 (-0.9992024E+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 = 1088.03008358 -Hartree energ DENC = -2880.02126340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15287843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01541742 eigenvalues EBANDS = -737.58623495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68430093 eV energy without entropy = -96.69971835 energy(sigma->0) = -96.68944007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4395119E+01 (-0.4384972E+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 = 1088.03008358 -Hartree energ DENC = -2880.02126340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15287843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02051512 eigenvalues EBANDS = -741.98645176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07942004 eV energy without entropy = -101.09993516 energy(sigma->0) = -101.08625842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8785917E-01 (-0.8781922E-01) number of electron 50.0000220 magnetization augmentation part 2.6929808 magnetization Broyden mixing: rms(total) = 0.22603E+01 rms(broyden)= 0.22594E+01 rms(prec ) = 0.27627E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -2880.02126340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15287843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02011753 eigenvalues EBANDS = -742.07391334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16727921 eV energy without entropy = -101.18739674 energy(sigma->0) = -101.17398505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8586125E+01 (-0.3075375E+01) number of electron 50.0000183 magnetization augmentation part 2.1237019 magnetization Broyden mixing: rms(total) = 0.11834E+01 rms(broyden)= 0.11830E+01 rms(prec ) = 0.13157E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -2981.50204312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94227656 PAW double counting = 3145.91452021 -3084.29102878 entropy T*S EENTRO = 0.01883630 eigenvalues EBANDS = -637.32895063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58115469 eV energy without entropy = -92.59999099 energy(sigma->0) = -92.58743346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8574980E+00 (-0.1678147E+00) number of electron 50.0000179 magnetization augmentation part 2.0386048 magnetization Broyden mixing: rms(total) = 0.48028E+00 rms(broyden)= 0.48021E+00 rms(prec ) = 0.58480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.1131 1.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3007.69079727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08942284 PAW double counting = 4841.10406513 -4779.59859898 entropy T*S EENTRO = 0.01644600 eigenvalues EBANDS = -612.30942916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72365666 eV energy without entropy = -91.74010266 energy(sigma->0) = -91.72913866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3788030E+00 (-0.5609799E-01) number of electron 50.0000181 magnetization augmentation part 2.0582770 magnetization Broyden mixing: rms(total) = 0.16156E+00 rms(broyden)= 0.16155E+00 rms(prec ) = 0.22121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.1884 1.1099 1.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3023.42314879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39005381 PAW double counting = 5607.21852615 -5545.72148061 entropy T*S EENTRO = 0.01493704 eigenvalues EBANDS = -597.48897608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34485371 eV energy without entropy = -91.35979074 energy(sigma->0) = -91.34983272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8226681E-01 (-0.1285621E-01) number of electron 50.0000181 magnetization augmentation part 2.0600267 magnetization Broyden mixing: rms(total) = 0.42470E-01 rms(broyden)= 0.42448E-01 rms(prec ) = 0.86222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5909 2.4647 1.0950 1.0950 1.7091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3039.19992848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38362744 PAW double counting = 5903.72118655 -5842.27733936 entropy T*S EENTRO = 0.01485985 eigenvalues EBANDS = -582.57022766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26258690 eV energy without entropy = -91.27744674 energy(sigma->0) = -91.26754018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9317128E-02 (-0.4656422E-02) number of electron 50.0000180 magnetization augmentation part 2.0493727 magnetization Broyden mixing: rms(total) = 0.30633E-01 rms(broyden)= 0.30620E-01 rms(prec ) = 0.53568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6515 2.5009 2.5009 0.9470 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3049.40539704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78597487 PAW double counting = 5919.14829935 -5857.71959725 entropy T*S EENTRO = 0.01520270 eigenvalues EBANDS = -572.74298717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25326977 eV energy without entropy = -91.26847247 energy(sigma->0) = -91.25833734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4673841E-02 (-0.1353257E-02) number of electron 50.0000180 magnetization augmentation part 2.0568689 magnetization Broyden mixing: rms(total) = 0.15442E-01 rms(broyden)= 0.15434E-01 rms(prec ) = 0.30339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6807 2.8160 2.0127 2.0127 0.9439 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3050.58751773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68050794 PAW double counting = 5829.21217735 -5767.73542473 entropy T*S EENTRO = 0.01513064 eigenvalues EBANDS = -571.50805185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25794361 eV energy without entropy = -91.27307425 energy(sigma->0) = -91.26298716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2982653E-02 (-0.3176194E-03) number of electron 50.0000180 magnetization augmentation part 2.0576000 magnetization Broyden mixing: rms(total) = 0.12420E-01 rms(broyden)= 0.12419E-01 rms(prec ) = 0.20302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7721 3.5719 2.5840 1.9613 1.0032 1.0032 1.1404 1.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3053.55761766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78116586 PAW double counting = 5851.37369148 -5789.89335619 entropy T*S EENTRO = 0.01506748 eigenvalues EBANDS = -568.64511201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26092627 eV energy without entropy = -91.27599375 energy(sigma->0) = -91.26594876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3581920E-02 (-0.1598250E-03) number of electron 50.0000180 magnetization augmentation part 2.0547426 magnetization Broyden mixing: rms(total) = 0.45094E-02 rms(broyden)= 0.45055E-02 rms(prec ) = 0.90286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8447 4.4162 2.5580 2.1506 1.3039 0.9403 1.0634 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.11841823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79777586 PAW double counting = 5852.83228666 -5791.35408989 entropy T*S EENTRO = 0.01512822 eigenvalues EBANDS = -567.10242558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26450819 eV energy without entropy = -91.27963641 energy(sigma->0) = -91.26955093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3085207E-02 (-0.6040189E-04) number of electron 50.0000180 magnetization augmentation part 2.0539079 magnetization Broyden mixing: rms(total) = 0.40935E-02 rms(broyden)= 0.40916E-02 rms(prec ) = 0.62854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9308 5.5109 2.6737 2.3841 1.5906 0.9110 1.0870 1.0870 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.83060241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81127944 PAW double counting = 5860.72622458 -5799.24972299 entropy T*S EENTRO = 0.01516160 eigenvalues EBANDS = -566.40516839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26759339 eV energy without entropy = -91.28275499 energy(sigma->0) = -91.27264726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2021727E-02 (-0.1931596E-04) number of electron 50.0000180 magnetization augmentation part 2.0534841 magnetization Broyden mixing: rms(total) = 0.41051E-02 rms(broyden)= 0.41048E-02 rms(prec ) = 0.54304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9977 6.3249 2.8574 2.4379 1.9384 1.1912 1.1912 0.9364 0.9364 1.0816 1.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3056.07922221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81597487 PAW double counting = 5862.39507727 -5800.92050674 entropy T*S EENTRO = 0.01514205 eigenvalues EBANDS = -566.16131513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26961512 eV energy without entropy = -91.28475716 energy(sigma->0) = -91.27466247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1151261E-02 (-0.3933932E-04) number of electron 50.0000180 magnetization augmentation part 2.0550783 magnetization Broyden mixing: rms(total) = 0.21740E-02 rms(broyden)= 0.21713E-02 rms(prec ) = 0.29425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9957 6.8587 3.1832 2.5497 1.9719 1.1521 1.1521 1.1678 0.9648 0.9349 1.0088 1.0088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.85842711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79808140 PAW double counting = 5853.20290987 -5791.72468454 entropy T*S EENTRO = 0.01511301 eigenvalues EBANDS = -566.36899378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27076638 eV energy without entropy = -91.28587939 energy(sigma->0) = -91.27580405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3318268E-03 (-0.6840899E-05) number of electron 50.0000180 magnetization augmentation part 2.0549862 magnetization Broyden mixing: rms(total) = 0.14192E-02 rms(broyden)= 0.14187E-02 rms(prec ) = 0.18230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 7.0594 3.3983 2.6086 2.2225 1.6240 1.1249 1.1249 1.1005 1.1005 0.9003 0.9003 0.8152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.87791305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79906309 PAW double counting = 5854.60794400 -5793.13049132 entropy T*S EENTRO = 0.01513685 eigenvalues EBANDS = -566.35007254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27109821 eV energy without entropy = -91.28623506 energy(sigma->0) = -91.27614382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2678208E-03 (-0.5195145E-05) number of electron 50.0000180 magnetization augmentation part 2.0548600 magnetization Broyden mixing: rms(total) = 0.13201E-02 rms(broyden)= 0.13197E-02 rms(prec ) = 0.16312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0087 7.3364 4.0583 2.5744 2.4515 1.8167 1.1474 1.1474 1.0566 1.0566 0.8988 0.8988 0.8353 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.83626186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79714201 PAW double counting = 5854.45350352 -5792.97591494 entropy T*S EENTRO = 0.01514112 eigenvalues EBANDS = -566.39021064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27136603 eV energy without entropy = -91.28650714 energy(sigma->0) = -91.27641307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5724303E-04 (-0.7391513E-06) number of electron 50.0000180 magnetization augmentation part 2.0547073 magnetization Broyden mixing: rms(total) = 0.69081E-03 rms(broyden)= 0.69070E-03 rms(prec ) = 0.86957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9910 7.5419 4.1861 2.6842 2.3731 1.8700 1.0207 1.0207 1.1620 1.1620 1.0640 1.0640 0.9278 0.8985 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.84123645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79776341 PAW double counting = 5855.09345199 -5793.61614750 entropy T*S EENTRO = 0.01513494 eigenvalues EBANDS = -566.38562443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27142327 eV energy without entropy = -91.28655821 energy(sigma->0) = -91.27646825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3657603E-04 (-0.1779213E-05) number of electron 50.0000180 magnetization augmentation part 2.0546847 magnetization Broyden mixing: rms(total) = 0.39861E-03 rms(broyden)= 0.39786E-03 rms(prec ) = 0.51539E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 7.7128 4.4896 2.5933 2.5933 1.8097 0.9740 0.9740 1.4350 1.1545 1.1545 1.0048 1.0048 0.9406 0.9406 0.7766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.84505997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79814356 PAW double counting = 5855.42051858 -5793.94320800 entropy T*S EENTRO = 0.01512748 eigenvalues EBANDS = -566.38221627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27145985 eV energy without entropy = -91.28658733 energy(sigma->0) = -91.27650234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1838129E-04 (-0.3491421E-06) number of electron 50.0000180 magnetization augmentation part 2.0546683 magnetization Broyden mixing: rms(total) = 0.35555E-03 rms(broyden)= 0.35550E-03 rms(prec ) = 0.45414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9883 7.8911 4.7342 2.8411 2.4020 1.9906 1.9906 0.9924 0.9924 1.1529 1.1529 1.0407 1.0407 0.9367 0.9367 0.8589 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.84659436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79825985 PAW double counting = 5855.80753262 -5794.33032472 entropy T*S EENTRO = 0.01512893 eigenvalues EBANDS = -566.38071531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27147823 eV energy without entropy = -91.28660715 energy(sigma->0) = -91.27652120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1133144E-04 (-0.2067578E-06) number of electron 50.0000180 magnetization augmentation part 2.0546323 magnetization Broyden mixing: rms(total) = 0.17390E-03 rms(broyden)= 0.17381E-03 rms(prec ) = 0.21111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0017 7.9639 4.9905 3.1002 2.7295 2.1946 1.8837 1.0379 1.0379 1.2144 1.2144 1.0957 1.0957 0.9059 0.9059 0.8911 0.8837 0.8837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.85018311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79849626 PAW double counting = 5856.15228153 -5794.67518792 entropy T*S EENTRO = 0.01513124 eigenvalues EBANDS = -566.37726233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27148956 eV energy without entropy = -91.28662080 energy(sigma->0) = -91.27653331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3015040E-05 (-0.1348699E-06) number of electron 50.0000180 magnetization augmentation part 2.0546323 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.03008358 -Hartree energ DENC = -3055.84821129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79838970 PAW double counting = 5856.06703402 -5794.58991823 entropy T*S EENTRO = 0.01513244 eigenvalues EBANDS = -566.37915399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27149257 eV energy without entropy = -91.28662502 energy(sigma->0) = -91.27653672 -------------------------------------------------------------------------------------------------------- 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 -79.6853 2 -79.6962 3 -79.7242 4 -79.7509 5 -93.1585 6 -93.1246 7 -93.1748 8 -93.1625 9 -39.6896 10 -39.6593 11 -39.6927 12 -39.6490 13 -39.7200 14 -39.7188 15 -40.3403 16 -39.6912 17 -39.6868 18 -40.3669 E-fermi : -5.7485 XC(G=0): -2.5885 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3148 2.00000 2 -23.7905 2.00000 3 -23.7860 2.00000 4 -23.2416 2.00000 5 -14.2476 2.00000 6 -13.0615 2.00000 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0.245E+01 0.103E+02 0.142E+02 -.738E-04 0.301E-05 -.415E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71745 2.18614 4.89555 -0.003835 0.050686 -0.000610 5.59940 4.59594 4.00091 0.013888 -0.004095 0.093171 3.29069 3.52153 6.78346 -0.016812 -0.011690 -0.101234 3.68155 5.84654 5.44219 0.140888 -0.038511 -0.080966 3.33015 2.21060 5.77937 -0.004376 -0.021565 0.015869 6.02842 3.07261 4.44565 -0.010414 -0.020362 -0.002833 2.98735 5.14250 6.75525 0.011273 -0.064534 0.010408 5.04736 6.04853 4.53631 -0.022120 -0.045600 0.002592 3.29716 0.99348 6.63267 -0.000929 0.035717 -0.026922 2.17582 2.26633 4.83259 0.041703 -0.003839 0.052998 6.63417 2.44492 3.24773 0.009457 -0.092414 0.015540 6.97241 3.14033 5.59908 0.013088 0.001985 -0.028154 1.52321 5.38125 6.65605 -0.004253 0.000433 -0.004927 3.56447 5.70827 8.00190 0.007563 0.016472 0.015258 3.33003 8.45726 4.17352 -0.087468 0.116353 0.081789 4.72713 6.83877 3.32204 -0.003545 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2.973 0.005 4.213 5 0.672 0.952 0.301 1.925 6 0.672 0.957 0.305 1.934 7 0.673 0.956 0.304 1.933 8 0.673 0.953 0.302 1.928 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 161.917 User time (sec): 161.057 System time (sec): 0.860 Elapsed time (sec): 162.069 Maximum memory used (kb): 888336. Average memory used (kb): N/A Minor page faults: 180602 Major page faults: 0 Voluntary context switches: 2270