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 22:25:45 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 0.468 0.238 0.475- 5 1.64 6 1.64 2 0.543 0.475 0.374- 6 1.64 8 1.65 3 0.334 0.378 0.660- 7 1.63 5 1.64 4 0.281 0.635 0.602- 18 0.98 7 1.64 5 0.329 0.245 0.563- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.269 0.517 0.716- 13 1.48 14 1.49 3 1.63 4 1.64 8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65 9 0.322 0.123 0.646- 5 1.48 10 0.215 0.253 0.469- 5 1.48 11 0.668 0.257 0.326- 6 1.48 12 0.684 0.351 0.550- 6 1.49 13 0.123 0.499 0.737- 7 1.48 14 0.341 0.549 0.842- 7 1.49 15 0.387 0.677 0.359- 8 1.48 16 0.613 0.701 0.270- 8 1.51 17 0.571 0.689 0.515- 8 1.51 18 0.337 0.715 0.614- 4 0.98 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) 0.467558050 0.237506410 0.475261760 0.543364410 0.474989320 0.374459370 0.334298590 0.377828720 0.659734480 0.280924240 0.635297710 0.602442510 0.329402170 0.245428920 0.562579940 0.595450500 0.330912090 0.432342000 0.268917880 0.516551760 0.715648050 0.529328330 0.639025090 0.379098760 0.322403180 0.123437060 0.646054370 0.214546590 0.252928770 0.469357090 0.667734730 0.257181830 0.326161430 0.684203010 0.351037840 0.550127520 0.123300620 0.499255630 0.737099280 0.340849110 0.549094740 0.842210570 0.387325210 0.677246060 0.358678050 0.612851540 0.701249130 0.270337940 0.570632540 0.689020180 0.515440000 0.336995450 0.714526710 0.614024870 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) 0.46755805 0.23750641 0.47526176 0.54336441 0.47498932 0.37445937 0.33429859 0.37782872 0.65973448 0.28092424 0.63529771 0.60244251 0.32940217 0.24542892 0.56257994 0.59545050 0.33091209 0.43234200 0.26891788 0.51655176 0.71564805 0.52932833 0.63902509 0.37909876 0.32240318 0.12343706 0.64605437 0.21454659 0.25292877 0.46935709 0.66773473 0.25718183 0.32616143 0.68420301 0.35103784 0.55012752 0.12330062 0.49925563 0.73709928 0.34084911 0.54909474 0.84221057 0.38732521 0.67724606 0.35867805 0.61285154 0.70124913 0.27033794 0.57063254 0.68902018 0.51544000 0.33699545 0.71452671 0.61402487 position of ions in cartesian coordinates (Angst): 4.67558050 2.37506410 4.75261760 5.43364410 4.74989320 3.74459370 3.34298590 3.77828720 6.59734480 2.80924240 6.35297710 6.02442510 3.29402170 2.45428920 5.62579940 5.95450500 3.30912090 4.32342000 2.68917880 5.16551760 7.15648050 5.29328330 6.39025090 3.79098760 3.22403180 1.23437060 6.46054370 2.14546590 2.52928770 4.69357090 6.67734730 2.57181830 3.26161430 6.84203010 3.51037840 5.50127520 1.23300620 4.99255630 7.37099280 3.40849110 5.49094740 8.42210570 3.87325210 6.77246060 3.58678050 6.12851540 7.01249130 2.70337940 5.70632540 6.89020180 5.15440000 3.36995450 7.14526710 6.14024870 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4068 (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) : 0.3686176E+03 (-0.1429927E+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 = 919.73109972 -Hartree energ DENC = -2713.11172774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95937513 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00634827 eigenvalues EBANDS = -270.67957387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.61764295 eV energy without entropy = 368.62399122 energy(sigma->0) = 368.61975904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3643135E+03 (-0.3494843E+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 = 919.73109972 -Hartree energ DENC = -2713.11172774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95937513 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00453667 eigenvalues EBANDS = -635.00395594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.30414581 eV energy without entropy = 4.29960915 energy(sigma->0) = 4.30263359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9973038E+02 (-0.9939139E+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 = 919.73109972 -Hartree energ DENC = -2713.11172774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95937513 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02034655 eigenvalues EBANDS = -734.75014455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.42623291 eV energy without entropy = -95.44657946 energy(sigma->0) = -95.43301509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4739023E+01 (-0.4727863E+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 = 919.73109972 -Hartree energ DENC = -2713.11172774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95937513 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03084313 eigenvalues EBANDS = -739.49966406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16525584 eV energy without entropy = -100.19609897 energy(sigma->0) = -100.17553689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9241758E-01 (-0.9237819E-01) number of electron 49.9999909 magnetization augmentation part 2.6746790 magnetization Broyden mixing: rms(total) = 0.22314E+01 rms(broyden)= 0.22303E+01 rms(prec ) = 0.27406E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2713.11172774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95937513 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03028061 eigenvalues EBANDS = -739.59151912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25767342 eV energy without entropy = -100.28795403 energy(sigma->0) = -100.26776696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8625505E+01 (-0.3069984E+01) number of electron 49.9999923 magnetization augmentation part 2.1158304 magnetization Broyden mixing: rms(total) = 0.11754E+01 rms(broyden)= 0.11751E+01 rms(prec ) = 0.13098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2816.22829038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69738529 PAW double counting = 3119.19883187 -3057.62251642 entropy T*S EENTRO = 0.02069535 eigenvalues EBANDS = -633.06452520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63216859 eV energy without entropy = -91.65286394 energy(sigma->0) = -91.63906704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8362145E+00 (-0.1830142E+00) number of electron 49.9999925 magnetization augmentation part 2.0270767 magnetization Broyden mixing: rms(total) = 0.48299E+00 rms(broyden)= 0.48292E+00 rms(prec ) = 0.59052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.1368 1.3886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2842.92779867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80817871 PAW double counting = 4775.43228821 -4713.98157318 entropy T*S EENTRO = 0.02098920 eigenvalues EBANDS = -607.51428932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79595413 eV energy without entropy = -90.81694333 energy(sigma->0) = -90.80295053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3873517E+00 (-0.5578811E-01) number of electron 49.9999924 magnetization augmentation part 2.0497424 magnetization Broyden mixing: rms(total) = 0.16915E+00 rms(broyden)= 0.16914E+00 rms(prec ) = 0.23150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.2078 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2858.13170610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04456181 PAW double counting = 5494.22877853 -5432.78318241 entropy T*S EENTRO = 0.02042738 eigenvalues EBANDS = -593.15373259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40860246 eV energy without entropy = -90.42902984 energy(sigma->0) = -90.41541159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9026942E-01 (-0.1419802E-01) number of electron 49.9999923 magnetization augmentation part 2.0533762 magnetization Broyden mixing: rms(total) = 0.43488E-01 rms(broyden)= 0.43464E-01 rms(prec ) = 0.87582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 2.3468 1.1117 1.1117 1.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2874.44373373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08213116 PAW double counting = 5810.13721193 -5748.74789572 entropy T*S EENTRO = 0.02059318 eigenvalues EBANDS = -577.73289076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31833304 eV energy without entropy = -90.33892622 energy(sigma->0) = -90.32519743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6540048E-02 (-0.4182114E-02) number of electron 49.9999924 magnetization augmentation part 2.0429390 magnetization Broyden mixing: rms(total) = 0.30982E-01 rms(broyden)= 0.30969E-01 rms(prec ) = 0.55092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.2673 2.2673 0.9006 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2882.94302251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43088651 PAW double counting = 5842.33293016 -5780.95636330 entropy T*S EENTRO = 0.02054659 eigenvalues EBANDS = -569.56302135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31179299 eV energy without entropy = -90.33233958 energy(sigma->0) = -90.31864185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3619782E-02 (-0.6444585E-03) number of electron 49.9999924 magnetization augmentation part 2.0442774 magnetization Broyden mixing: rms(total) = 0.15509E-01 rms(broyden)= 0.15507E-01 rms(prec ) = 0.34484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 2.6753 2.0597 1.0595 1.0595 1.1868 1.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2884.67765369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41579459 PAW double counting = 5794.92789957 -5733.52055349 entropy T*S EENTRO = 0.02058349 eigenvalues EBANDS = -567.84773415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31541277 eV energy without entropy = -90.33599626 energy(sigma->0) = -90.32227394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3226419E-02 (-0.6203809E-03) number of electron 49.9999924 magnetization augmentation part 2.0484355 magnetization Broyden mixing: rms(total) = 0.11922E-01 rms(broyden)= 0.11913E-01 rms(prec ) = 0.22983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 2.7173 2.5751 0.9614 1.1397 1.1397 1.0913 1.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2887.03682114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47734412 PAW double counting = 5789.05969997 -5727.63835410 entropy T*S EENTRO = 0.02066952 eigenvalues EBANDS = -565.56742847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31863919 eV energy without entropy = -90.33930871 energy(sigma->0) = -90.32552903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.3153898E-02 (-0.9335527E-04) number of electron 49.9999924 magnetization augmentation part 2.0482040 magnetization Broyden mixing: rms(total) = 0.76929E-02 rms(broyden)= 0.76924E-02 rms(prec ) = 0.14874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6848 3.6078 2.4734 2.1056 0.9323 1.0830 1.0830 1.0967 1.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2888.00483716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46266898 PAW double counting = 5769.16636438 -5707.74014900 entropy T*S EENTRO = 0.02065690 eigenvalues EBANDS = -564.59274810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32179309 eV energy without entropy = -90.34244999 energy(sigma->0) = -90.32867872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3054323E-02 (-0.1520340E-03) number of electron 49.9999924 magnetization augmentation part 2.0464687 magnetization Broyden mixing: rms(total) = 0.54137E-02 rms(broyden)= 0.54098E-02 rms(prec ) = 0.90531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7415 4.4922 2.5703 2.3186 1.1480 1.1480 1.0463 0.9089 1.0208 1.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.52884530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50179532 PAW double counting = 5782.57703800 -5721.15260967 entropy T*S EENTRO = 0.02064368 eigenvalues EBANDS = -563.10912036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32484741 eV energy without entropy = -90.34549109 energy(sigma->0) = -90.33172864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 746 total energy-change (2. order) :-0.2539685E-02 (-0.4918967E-04) number of electron 49.9999924 magnetization augmentation part 2.0458556 magnetization Broyden mixing: rms(total) = 0.34001E-02 rms(broyden)= 0.33983E-02 rms(prec ) = 0.53466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7491 5.1055 2.6752 2.2326 1.0508 1.0508 1.3562 1.0909 1.0909 0.9192 0.9192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.92487337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50639462 PAW double counting = 5784.34109284 -5722.91863229 entropy T*S EENTRO = 0.02064182 eigenvalues EBANDS = -562.71826163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32738710 eV energy without entropy = -90.34802892 energy(sigma->0) = -90.33426770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1122127E-02 (-0.3317611E-04) number of electron 49.9999924 magnetization augmentation part 2.0470166 magnetization Broyden mixing: rms(total) = 0.29006E-02 rms(broyden)= 0.28988E-02 rms(prec ) = 0.42681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8392 5.8274 2.9135 2.5426 1.7564 1.1286 1.1286 1.0377 1.0377 0.9028 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.88694898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49628136 PAW double counting = 5780.47451483 -5719.04884137 entropy T*S EENTRO = 0.02062712 eigenvalues EBANDS = -562.75039310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32850922 eV energy without entropy = -90.34913634 energy(sigma->0) = -90.33538493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.9274030E-03 (-0.1205104E-04) number of electron 49.9999924 magnetization augmentation part 2.0471598 magnetization Broyden mixing: rms(total) = 0.17264E-02 rms(broyden)= 0.17260E-02 rms(prec ) = 0.23801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8410 6.3475 2.9502 2.3808 2.1622 1.0099 1.0099 1.1000 1.1000 1.0906 1.0906 0.8724 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.98911925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49708819 PAW double counting = 5782.33526256 -5720.90967623 entropy T*S EENTRO = 0.02062508 eigenvalues EBANDS = -562.64986788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32943663 eV energy without entropy = -90.35006171 energy(sigma->0) = -90.33631165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2781073E-03 (-0.7365748E-05) number of electron 49.9999924 magnetization augmentation part 2.0469353 magnetization Broyden mixing: rms(total) = 0.84595E-03 rms(broyden)= 0.84448E-03 rms(prec ) = 0.12595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9208 7.0232 3.6176 2.5677 2.1918 1.4182 0.9949 0.9949 1.0913 1.0913 1.0769 1.0769 0.9130 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.95265534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49463135 PAW double counting = 5782.40106614 -5720.97529701 entropy T*S EENTRO = 0.02062000 eigenvalues EBANDS = -562.68433078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32971473 eV energy without entropy = -90.35033473 energy(sigma->0) = -90.33658807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1853212E-03 (-0.1304294E-05) number of electron 49.9999924 magnetization augmentation part 2.0468790 magnetization Broyden mixing: rms(total) = 0.55258E-03 rms(broyden)= 0.55251E-03 rms(prec ) = 0.75886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.4102 4.0259 2.6444 2.4236 1.9124 1.0106 1.0106 1.1091 1.1091 1.0753 1.0753 0.9982 0.9276 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.94932908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49453006 PAW double counting = 5782.95544656 -5721.52975385 entropy T*S EENTRO = 0.02061084 eigenvalues EBANDS = -562.68765548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32990006 eV energy without entropy = -90.35051089 energy(sigma->0) = -90.33677033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.9159902E-04 (-0.1646905E-05) number of electron 49.9999924 magnetization augmentation part 2.0467603 magnetization Broyden mixing: rms(total) = 0.29221E-03 rms(broyden)= 0.29190E-03 rms(prec ) = 0.38706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.6091 4.4366 2.7332 2.4853 1.6298 1.6298 1.0212 1.0212 1.1380 1.1380 1.1054 1.1054 0.9069 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.94562057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49499511 PAW double counting = 5783.14110499 -5721.71572314 entropy T*S EENTRO = 0.02060867 eigenvalues EBANDS = -562.69160762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32999165 eV energy without entropy = -90.35060032 energy(sigma->0) = -90.33686121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2520316E-04 (-0.2535604E-06) number of electron 49.9999924 magnetization augmentation part 2.0467763 magnetization Broyden mixing: rms(total) = 0.18234E-03 rms(broyden)= 0.18231E-03 rms(prec ) = 0.23776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 7.7821 4.6679 2.6042 2.6042 2.0626 2.0626 1.0184 1.0184 1.1531 1.1531 1.0508 1.0508 0.9104 0.9104 0.9531 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.93688512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49445547 PAW double counting = 5782.81094078 -5721.38561553 entropy T*S EENTRO = 0.02061345 eigenvalues EBANDS = -562.69977682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33001686 eV energy without entropy = -90.35063031 energy(sigma->0) = -90.33688801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1097993E-04 (-0.2077421E-06) number of electron 49.9999924 magnetization augmentation part 2.0468246 magnetization Broyden mixing: rms(total) = 0.12762E-03 rms(broyden)= 0.12755E-03 rms(prec ) = 0.16649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9422 7.8068 4.8045 2.6994 2.6994 1.9575 1.9575 1.0167 1.0167 1.1011 1.1011 1.0483 1.0483 0.9078 0.9205 0.9205 1.0054 1.0054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.93463179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49427256 PAW double counting = 5782.53937488 -5721.11404749 entropy T*S EENTRO = 0.02061530 eigenvalues EBANDS = -562.70186220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33002784 eV energy without entropy = -90.35064313 energy(sigma->0) = -90.33689960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1188673E-05 (-0.5005977E-07) number of electron 49.9999924 magnetization augmentation part 2.0468246 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.73109972 -Hartree energ DENC = -2889.93331460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49423865 PAW double counting = 5782.45479865 -5721.02942248 entropy T*S EENTRO = 0.02061204 eigenvalues EBANDS = -562.70319220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33002903 eV energy without entropy = -90.35064107 energy(sigma->0) = -90.33689971 -------------------------------------------------------------------------------------------------------- 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 -79.6546 2 -79.6617 3 -79.7106 4 -79.6433 5 -93.1166 6 -93.0477 7 -92.9519 8 -92.7447 9 -39.7459 10 -39.7148 11 -39.5865 12 -39.5817 13 -39.4918 14 -39.6145 15 -39.5653 16 -39.6371 17 -39.6837 18 -43.9220 E-fermi : -5.7537 XC(G=0): -2.6435 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2468 2.00000 2 -23.9986 2.00000 3 -23.6595 2.00000 4 -23.3509 2.00000 5 -14.0835 2.00000 6 -13.4553 2.00000 7 -12.6147 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0.119E+02 0.267E+02 0.342E+02 0.322E-03 0.318E-04 0.923E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67558 2.37506 4.75262 0.057373 -0.066910 -0.049483 5.43364 4.74989 3.74459 0.096859 -0.002784 -0.072568 3.34299 3.77829 6.59734 0.037454 -0.359426 -0.100068 2.80924 6.35298 6.02443 0.225729 0.574364 -0.027351 3.29402 2.45429 5.62580 0.035407 0.134140 0.084900 5.95450 3.30912 4.32342 0.097434 0.013859 -0.042709 2.68918 5.16552 7.15648 -0.175279 0.191213 0.267287 5.29328 6.39025 3.79099 0.032592 0.099584 0.058267 3.22403 1.23437 6.46054 -0.016403 -0.097948 0.116419 2.14547 2.52929 4.69357 -0.142052 0.040409 -0.066011 6.67735 2.57182 3.26161 0.002001 0.016309 -0.119810 6.84203 3.51038 5.50128 -0.020782 0.094152 0.065474 1.23301 4.99256 7.37099 -0.078806 -0.138534 0.053377 3.40849 5.49095 8.42211 0.003447 0.091773 -0.063097 3.87325 6.77246 3.58678 -0.019757 0.007458 -0.125795 6.12852 7.01249 2.70338 -0.030218 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1.242 2.952 0.010 4.204 5 0.673 0.964 0.310 1.948 6 0.671 0.961 0.311 1.943 7 0.673 0.970 0.310 1.953 8 0.686 0.970 0.203 1.858 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.149 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.77 1.16 26.09 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): 162.916 User time (sec): 162.104 System time (sec): 0.812 Elapsed time (sec): 163.078 Maximum memory used (kb): 893080. Average memory used (kb): N/A Minor page faults: 165267 Major page faults: 0 Voluntary context switches: 3282