vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:43:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.226 0.483- 6 1.65 5 1.65 2 0.540 0.475 0.397- 8 1.69 6 1.69 3 0.333 0.374 0.661- 5 1.64 7 1.66 4 0.340 0.628 0.571- 18 1.06 7 1.65 5 0.332 0.235 0.574- 10 1.50 9 1.50 3 1.64 1 1.65 6 0.596 0.321 0.438- 12 1.51 11 1.52 1 1.65 2 1.69 7 0.282 0.530 0.691- 14 1.46 13 1.47 4 1.65 3 1.66 8 0.506 0.639 0.420- 17 1.47 16 1.49 2 1.69 9 0.331 0.113 0.663- 5 1.50 10 0.216 0.232 0.481- 5 1.50 11 0.665 0.243 0.328- 6 1.52 12 0.694 0.329 0.553- 6 1.51 13 0.136 0.519 0.703- 7 1.47 14 0.339 0.558 0.822- 7 1.46 15 0.365 0.775 0.422- 16 0.544 0.685 0.284- 8 1.49 17 0.591 0.679 0.533- 8 1.47 18 0.330 0.712 0.508- 4 1.06 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) 0.469677550 0.225798600 0.483228100 0.539876420 0.474868650 0.396862420 0.332560670 0.374158520 0.661176690 0.339742570 0.627514040 0.570503670 0.332371470 0.234699830 0.574338670 0.596186350 0.321036170 0.438453600 0.282265390 0.529644730 0.690541740 0.506261710 0.638725740 0.420303990 0.330780770 0.113199700 0.662948960 0.215658070 0.232488870 0.480686410 0.664741900 0.242953270 0.327661870 0.693855450 0.328909780 0.553222580 0.136384550 0.519131760 0.702800940 0.339361210 0.557821860 0.821932410 0.365327400 0.774761290 0.421529660 0.543865770 0.685256850 0.283585310 0.590912960 0.679242280 0.533260870 0.330255930 0.712306010 0.508020100 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) 0.46967755 0.22579860 0.48322810 0.53987642 0.47486865 0.39686242 0.33256067 0.37415852 0.66117669 0.33974257 0.62751404 0.57050367 0.33237147 0.23469983 0.57433867 0.59618635 0.32103617 0.43845360 0.28226539 0.52964473 0.69054174 0.50626171 0.63872574 0.42030399 0.33078077 0.11319970 0.66294896 0.21565807 0.23248887 0.48068641 0.66474190 0.24295327 0.32766187 0.69385545 0.32890978 0.55322258 0.13638455 0.51913176 0.70280094 0.33936121 0.55782186 0.82193241 0.36532740 0.77476129 0.42152966 0.54386577 0.68525685 0.28358531 0.59091296 0.67924228 0.53326087 0.33025593 0.71230601 0.50802010 position of ions in cartesian coordinates (Angst): 4.69677550 2.25798600 4.83228100 5.39876420 4.74868650 3.96862420 3.32560670 3.74158520 6.61176690 3.39742570 6.27514040 5.70503670 3.32371470 2.34699830 5.74338670 5.96186350 3.21036170 4.38453600 2.82265390 5.29644730 6.90541740 5.06261710 6.38725740 4.20303990 3.30780770 1.13199700 6.62948960 2.15658070 2.32488870 4.80686410 6.64741900 2.42953270 3.27661870 6.93855450 3.28909780 5.53222580 1.36384550 5.19131760 7.02800940 3.39361210 5.57821860 8.21932410 3.65327400 7.74761290 4.21529660 5.43865770 6.85256850 2.83585310 5.90912960 6.79242280 5.33260870 3.30255930 7.12306010 5.08020100 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3663166E+03 (-0.1428242E+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 = 1027.97913690 -Hartree energ DENC = -2828.53095682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06966372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00371802 eigenvalues EBANDS = -265.92232603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.31661774 eV energy without entropy = 366.32033576 energy(sigma->0) = 366.31785708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3615340E+03 (-0.3495953E+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 = 1027.97913690 -Hartree energ DENC = -2828.53095682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06966372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00444263 eigenvalues EBANDS = -627.46445531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.78264911 eV energy without entropy = 4.77820648 energy(sigma->0) = 4.78116823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9771068E+02 (-0.9727523E+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 = 1027.97913690 -Hartree energ DENC = -2828.53095682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06966372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01219102 eigenvalues EBANDS = -725.18288227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.92802947 eV energy without entropy = -92.94022049 energy(sigma->0) = -92.93209314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4786137E+01 (-0.4770294E+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 = 1027.97913690 -Hartree energ DENC = -2828.53095682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06966372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160071 eigenvalues EBANDS = -729.96842922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.71416673 eV energy without entropy = -97.72576743 energy(sigma->0) = -97.71803363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1007050E+00 (-0.1006625E+00) number of electron 50.0000024 magnetization augmentation part 2.6702000 magnetization Broyden mixing: rms(total) = 0.21571E+01 rms(broyden)= 0.21561E+01 rms(prec ) = 0.26677E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2828.53095682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06966372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159995 eigenvalues EBANDS = -730.06913348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.81487175 eV energy without entropy = -97.82647170 energy(sigma->0) = -97.81873840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8318870E+01 (-0.3040321E+01) number of electron 50.0000019 magnetization augmentation part 2.0864988 magnetization Broyden mixing: rms(total) = 0.11119E+01 rms(broyden)= 0.11115E+01 rms(prec ) = 0.12423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2928.45412068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60551816 PAW double counting = 3001.27691015 -2939.57592726 entropy T*S EENTRO = 0.01187407 eigenvalues EBANDS = -626.97454431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.49600177 eV energy without entropy = -89.50787584 energy(sigma->0) = -89.49995979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7534405E+00 (-0.1641908E+00) number of electron 50.0000020 magnetization augmentation part 2.0092375 magnetization Broyden mixing: rms(total) = 0.47101E+00 rms(broyden)= 0.47096E+00 rms(prec ) = 0.57666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 1.1072 1.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2950.18223822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.39685884 PAW double counting = 4415.44604436 -4353.79580926 entropy T*S EENTRO = 0.01260229 eigenvalues EBANDS = -606.23430739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74256128 eV energy without entropy = -88.75516357 energy(sigma->0) = -88.74676205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3645771E+00 (-0.6091490E-01) number of electron 50.0000020 magnetization augmentation part 2.0318990 magnetization Broyden mixing: rms(total) = 0.16500E+00 rms(broyden)= 0.16498E+00 rms(prec ) = 0.22653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.1322 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2965.02586808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.59669840 PAW double counting = 5063.52664898 -5001.86905329 entropy T*S EENTRO = 0.01348777 eigenvalues EBANDS = -592.23418600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.37798413 eV energy without entropy = -88.39147190 energy(sigma->0) = -88.38248006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8703131E-01 (-0.1299212E-01) number of electron 50.0000020 magnetization augmentation part 2.0293527 magnetization Broyden mixing: rms(total) = 0.45057E-01 rms(broyden)= 0.45033E-01 rms(prec ) = 0.88207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.3293 1.0526 1.0526 1.3129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2980.91953236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.56981583 PAW double counting = 5312.76613010 -5251.16952693 entropy T*S EENTRO = 0.01490253 eigenvalues EBANDS = -577.16703008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29095282 eV energy without entropy = -88.30585535 energy(sigma->0) = -88.29592033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9693187E-02 (-0.2521756E-02) number of electron 50.0000020 magnetization augmentation part 2.0236909 magnetization Broyden mixing: rms(total) = 0.29110E-01 rms(broyden)= 0.29102E-01 rms(prec ) = 0.58640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 2.2899 2.2899 0.9578 1.1081 1.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2987.71857119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.85643765 PAW double counting = 5342.54641269 -5280.95790959 entropy T*S EENTRO = 0.01676297 eigenvalues EBANDS = -570.63868025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28125964 eV energy without entropy = -88.29802260 energy(sigma->0) = -88.28684729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2486509E-02 (-0.1319621E-02) number of electron 50.0000020 magnetization augmentation part 2.0289723 magnetization Broyden mixing: rms(total) = 0.15785E-01 rms(broyden)= 0.15770E-01 rms(prec ) = 0.35812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.4275 2.3251 0.9546 0.9546 1.0879 1.0879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2991.27482171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89684246 PAW double counting = 5288.93904146 -5227.32131103 entropy T*S EENTRO = 0.02023803 eigenvalues EBANDS = -567.15802346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28374614 eV energy without entropy = -88.30398418 energy(sigma->0) = -88.29049216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1208057E-02 (-0.3426417E-03) number of electron 50.0000020 magnetization augmentation part 2.0263501 magnetization Broyden mixing: rms(total) = 0.12900E-01 rms(broyden)= 0.12894E-01 rms(prec ) = 0.29183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 2.5664 2.5664 0.9288 1.0884 1.0884 1.2322 1.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2993.38057234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96870671 PAW double counting = 5298.23842612 -5236.62251525 entropy T*S EENTRO = 0.02255823 eigenvalues EBANDS = -565.12584576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28495420 eV energy without entropy = -88.30751243 energy(sigma->0) = -88.29247361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2025329E-02 (-0.3294050E-03) number of electron 50.0000020 magnetization augmentation part 2.0270807 magnetization Broyden mixing: rms(total) = 0.11886E-01 rms(broyden)= 0.11871E-01 rms(prec ) = 0.24876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.6505 2.6505 1.6122 1.0851 1.0851 0.8953 0.9628 0.9628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2994.89269491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97915936 PAW double counting = 5286.97102022 -5225.34538720 entropy T*S EENTRO = 0.02587850 eigenvalues EBANDS = -563.63924359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28697953 eV energy without entropy = -88.31285803 energy(sigma->0) = -88.29560570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1349200E-02 (-0.2054482E-03) number of electron 50.0000020 magnetization augmentation part 2.0254622 magnetization Broyden mixing: rms(total) = 0.86871E-02 rms(broyden)= 0.86741E-02 rms(prec ) = 0.15451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 3.1359 2.7596 1.8739 0.9424 0.9424 1.0787 1.0787 0.9075 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2995.81905882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99801933 PAW double counting = 5288.25596968 -5226.63117290 entropy T*S EENTRO = 0.02496889 eigenvalues EBANDS = -562.73134301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28832873 eV energy without entropy = -88.31329762 energy(sigma->0) = -88.29665169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1444309E-02 (-0.1382936E-03) number of electron 50.0000020 magnetization augmentation part 2.0257493 magnetization Broyden mixing: rms(total) = 0.11873E-01 rms(broyden)= 0.11869E-01 rms(prec ) = 0.18485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 3.6975 2.4733 2.0897 0.9374 1.1526 1.1526 1.0228 1.0228 0.8485 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2996.47694981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00375965 PAW double counting = 5284.41729663 -5222.78993315 entropy T*S EENTRO = 0.02461502 eigenvalues EBANDS = -562.08284947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28977304 eV energy without entropy = -88.31438805 energy(sigma->0) = -88.29797804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.1250322E-02 (-0.7796853E-04) number of electron 50.0000020 magnetization augmentation part 2.0259119 magnetization Broyden mixing: rms(total) = 0.45849E-02 rms(broyden)= 0.45690E-02 rms(prec ) = 0.81060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5970 4.3525 2.3628 2.3628 1.3369 1.3369 1.0958 1.0958 1.0151 0.8627 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2996.85652165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01073429 PAW double counting = 5287.27829655 -5225.65182458 entropy T*S EENTRO = 0.02533081 eigenvalues EBANDS = -561.71132687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29102336 eV energy without entropy = -88.31635417 energy(sigma->0) = -88.29946696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.1909212E-02 (-0.3817855E-04) number of electron 50.0000020 magnetization augmentation part 2.0259211 magnetization Broyden mixing: rms(total) = 0.23451E-02 rms(broyden)= 0.23434E-02 rms(prec ) = 0.42316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 5.1418 2.7828 2.0426 2.0426 1.1688 1.1688 1.0808 1.0808 0.9818 0.8450 0.8483 0.8483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.00921292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00610289 PAW double counting = 5289.10336855 -5227.47748318 entropy T*S EENTRO = 0.02517745 eigenvalues EBANDS = -561.55517345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29293257 eV energy without entropy = -88.31811002 energy(sigma->0) = -88.30132506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.8342542E-03 (-0.2053196E-04) number of electron 50.0000020 magnetization augmentation part 2.0265067 magnetization Broyden mixing: rms(total) = 0.24650E-02 rms(broyden)= 0.24638E-02 rms(prec ) = 0.40490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7133 6.1871 2.8218 2.2368 1.6833 1.3379 1.3379 0.8531 0.8531 1.0801 1.0801 0.9767 0.9122 0.9122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2996.98096330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99698283 PAW double counting = 5286.11390451 -5224.48666119 entropy T*S EENTRO = 0.02524809 eigenvalues EBANDS = -561.57656585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29376683 eV energy without entropy = -88.31901492 energy(sigma->0) = -88.30218286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4766272E-03 (-0.1223792E-04) number of electron 50.0000020 magnetization augmentation part 2.0259667 magnetization Broyden mixing: rms(total) = 0.17073E-02 rms(broyden)= 0.17036E-02 rms(prec ) = 0.27815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 6.1157 2.8331 2.3119 1.6027 1.3726 1.3726 0.8555 0.8555 1.0770 1.0770 0.9465 0.9465 0.8875 0.5841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.11383659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00086038 PAW double counting = 5287.60020980 -5225.97339256 entropy T*S EENTRO = 0.02504626 eigenvalues EBANDS = -561.44741884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29424345 eV energy without entropy = -88.31928971 energy(sigma->0) = -88.30259221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2152784E-03 (-0.3053595E-05) number of electron 50.0000020 magnetization augmentation part 2.0260228 magnetization Broyden mixing: rms(total) = 0.14846E-02 rms(broyden)= 0.14840E-02 rms(prec ) = 0.21623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 6.8663 3.3634 2.6150 1.8128 1.8128 0.8562 0.8562 1.0670 1.0670 1.1432 1.1432 0.9694 0.9493 0.9493 0.7318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.09073869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99999837 PAW double counting = 5287.89805092 -5226.27095918 entropy T*S EENTRO = 0.02515759 eigenvalues EBANDS = -561.47025584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29445873 eV energy without entropy = -88.31961632 energy(sigma->0) = -88.30284460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 574 total energy-change (2. order) :-0.3701340E-03 (-0.5553110E-05) number of electron 50.0000020 magnetization augmentation part 2.0261394 magnetization Broyden mixing: rms(total) = 0.12307E-02 rms(broyden)= 0.12301E-02 rms(prec ) = 0.17977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 7.2282 3.8659 2.7007 2.1235 1.5861 0.8532 0.8532 1.1777 1.1777 1.0798 1.0798 0.9568 0.9568 1.0266 0.8866 0.6874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.06694414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99823531 PAW double counting = 5288.15332426 -5226.52588455 entropy T*S EENTRO = 0.02518592 eigenvalues EBANDS = -561.49303376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29482887 eV energy without entropy = -88.32001478 energy(sigma->0) = -88.30322417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.7624652E-04 (-0.2828080E-05) number of electron 50.0000020 magnetization augmentation part 2.0261588 magnetization Broyden mixing: rms(total) = 0.60811E-03 rms(broyden)= 0.60699E-03 rms(prec ) = 0.83253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7624 7.5505 3.9836 2.6688 2.3127 0.8561 0.8561 0.9956 0.9956 1.3251 1.3251 1.3678 1.0547 1.0547 1.1455 0.8778 0.8778 0.7139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.05271404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99743361 PAW double counting = 5287.69401417 -5226.06662261 entropy T*S EENTRO = 0.02513564 eigenvalues EBANDS = -561.50643998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29490511 eV energy without entropy = -88.32004076 energy(sigma->0) = -88.30328366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3265378E-04 (-0.9472517E-06) number of electron 50.0000020 magnetization augmentation part 2.0261655 magnetization Broyden mixing: rms(total) = 0.50137E-03 rms(broyden)= 0.50088E-03 rms(prec ) = 0.65819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7877 7.7583 4.1927 2.6375 2.4725 1.7707 1.7707 0.8541 0.8541 1.0197 1.0197 1.1603 1.1603 1.0617 1.0617 0.9735 0.8729 0.7690 0.7690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.05153715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99711457 PAW double counting = 5287.35551439 -5225.72812747 entropy T*S EENTRO = 0.02511580 eigenvalues EBANDS = -561.50730600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29493777 eV energy without entropy = -88.32005357 energy(sigma->0) = -88.30330970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.2613786E-04 (-0.5032632E-06) number of electron 50.0000020 magnetization augmentation part 2.0261198 magnetization Broyden mixing: rms(total) = 0.36245E-03 rms(broyden)= 0.36229E-03 rms(prec ) = 0.49052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 7.9594 4.6744 2.7072 2.7072 1.8473 1.8473 0.8562 0.8562 0.9970 0.9970 1.2458 1.2458 1.1105 1.1105 0.9395 0.9395 0.8999 0.8999 0.7133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.05921079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99761256 PAW double counting = 5287.41526666 -5225.78805094 entropy T*S EENTRO = 0.02511606 eigenvalues EBANDS = -561.49998554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29496390 eV energy without entropy = -88.32007997 energy(sigma->0) = -88.30333593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1110440E-04 (-0.1648990E-06) number of electron 50.0000020 magnetization augmentation part 2.0261186 magnetization Broyden mixing: rms(total) = 0.15430E-03 rms(broyden)= 0.15417E-03 rms(prec ) = 0.20488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8238 7.9902 4.9120 2.7746 2.7746 1.8941 1.8941 1.4270 1.4270 0.8560 0.8560 1.0472 1.0472 1.1218 1.1218 0.9740 0.9740 0.9756 0.8397 0.8397 0.7293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.05629735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99755407 PAW double counting = 5287.49124037 -5225.86400692 entropy T*S EENTRO = 0.02512645 eigenvalues EBANDS = -561.50287972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29497501 eV energy without entropy = -88.32010146 energy(sigma->0) = -88.30335049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5405834E-05 (-0.1730673E-06) number of electron 50.0000020 magnetization augmentation part 2.0261186 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.97913690 -Hartree energ DENC = -2997.05345460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99746209 PAW double counting = 5287.54517313 -5225.91788721 entropy T*S EENTRO = 0.02513276 eigenvalues EBANDS = -561.50569468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29498041 eV energy without entropy = -88.32011318 energy(sigma->0) = -88.30335800 -------------------------------------------------------------------------------------------------------- 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 -79.4221 2 -79.6563 3 -79.5493 4 -80.1377 5 -92.9832 6 -93.1881 7 -93.2212 8 -93.8262 9 -39.4545 10 -39.3585 11 -39.5224 12 -39.3946 13 -39.8614 14 -39.7808 15 -39.3048 16 -39.8907 17 -40.0820 18 -42.8889 E-fermi : -5.5483 XC(G=0): -2.6164 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2973 2.00000 2 -23.8245 2.00000 3 -23.4741 2.00000 4 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -53.82443 1270.26053 -188.45910 -93.09166 -91.72438 -685.92191 Hartree 712.72681 1669.06612 615.26660 -60.76901 -46.79242 -471.91026 E(xc) -203.47894 -202.40911 -203.58321 -0.19182 -0.37492 -0.68752 Local -1242.95530 -3487.86850 -1017.26721 150.26739 129.82471 1140.27329 n-local 13.07259 13.72194 17.32422 -0.01278 0.67003 1.51484 augment 7.88321 6.18398 7.64366 0.42510 0.31359 0.53766 Kinetic 754.27099 714.26592 758.72370 7.67904 7.26764 16.80064 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.7720035 -9.2460684 -2.8182917 4.3062600 -0.8157363 0.6067521 in kB -7.6455959 -14.8138413 -4.5154031 6.8993921 -1.3069542 0.9721244 external PRESSURE = -8.9916134 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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0.711E-14 -.301E+02 0.232E+02 0.107E+02 -.734E-03 0.665E-02 -.245E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69678 2.25799 4.83228 -0.033331 0.165234 0.028679 5.39876 4.74869 3.96862 -0.291350 -0.131394 0.325485 3.32561 3.74159 6.61177 0.004537 0.190836 -0.033253 3.39743 6.27514 5.70504 0.257713 -1.071634 0.240841 3.32371 2.34700 5.74339 -0.032960 -0.190690 -0.246360 5.96186 3.21036 4.38454 -0.100058 0.231162 0.132947 2.82265 5.29645 6.90542 0.185597 -1.322181 0.004599 5.06262 6.38726 4.20304 -0.113924 -0.147549 -0.119259 3.30781 1.13200 6.62949 0.007872 0.364010 -0.024213 2.15658 2.32489 4.80686 0.040682 0.041034 0.122143 6.64742 2.42953 3.27662 -0.345989 0.658322 0.085094 6.93855 3.28910 5.53223 -0.236046 0.265943 -0.215647 1.36385 5.19132 7.02801 -0.468192 0.410311 -0.240993 3.39361 5.57822 8.21932 0.287907 0.459029 0.331264 3.65327 7.74761 4.21530 1.135191 -0.655660 -0.593181 5.43866 6.85257 2.83585 -0.076609 0.131967 0.038147 5.90913 6.79242 5.33261 0.144785 0.409080 0.040686 3.30256 7.12306 5.08020 -0.365826 0.192179 0.123023 ----------------------------------------------------------------------------------- total drift: -0.001111 -0.010200 -0.019754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.2949804150 eV energy without entropy= -88.3201131768 energy(sigma->0) = -88.30335800 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.967 0.005 4.211 2 1.234 2.938 0.004 4.175 3 1.233 2.973 0.004 4.210 4 1.249 2.941 0.006 4.196 5 0.669 0.947 0.302 1.918 6 0.665 0.919 0.281 1.865 7 0.675 0.959 0.296 1.930 8 0.679 0.838 0.195 1.712 9 0.150 0.001 0.000 0.151 10 0.152 0.001 0.000 0.153 11 0.148 0.001 0.000 0.148 12 0.150 0.001 0.000 0.151 13 0.154 0.001 0.000 0.155 14 0.156 0.001 0.000 0.156 15 0.137 0.000 0.000 0.137 16 0.149 0.001 0.000 0.150 17 0.152 0.001 0.000 0.153 18 0.126 0.006 0.000 0.132 -------------------------------------------------- tot 9.12 15.49 1.09 25.70 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.595 User time (sec): 160.691 System time (sec): 0.904 Elapsed time (sec): 161.729 Maximum memory used (kb): 890496. Average memory used (kb): N/A Minor page faults: 194991 Major page faults: 0 Voluntary context switches: 2623