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 21:34:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.227 0.482- 6 1.66 5 1.66 2 0.540 0.478 0.390- 8 1.70 6 1.70 3 0.332 0.376 0.660- 7 1.62 5 1.63 4 0.327 0.632 0.579- 18 0.94 7 1.73 5 0.332 0.238 0.574- 10 1.51 9 1.51 3 1.63 1 1.66 6 0.597 0.324 0.437- 12 1.52 11 1.52 1 1.66 2 1.70 7 0.277 0.523 0.703- 14 1.44 13 1.45 3 1.62 4 1.73 8 0.510 0.644 0.403- 17 1.48 16 1.48 15 1.63 2 1.70 9 0.330 0.115 0.662- 5 1.51 10 0.215 0.235 0.479- 5 1.51 11 0.666 0.242 0.328- 6 1.52 12 0.693 0.330 0.553- 6 1.52 13 0.132 0.515 0.707- 7 1.45 14 0.341 0.556 0.828- 7 1.44 15 0.382 0.746 0.392- 8 1.63 16 0.567 0.690 0.274- 8 1.48 17 0.583 0.678 0.526- 8 1.48 18 0.317 0.723 0.555- 4 0.94 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) 0.470030210 0.227324110 0.482389360 0.540416650 0.477625020 0.389903310 0.331726460 0.375891620 0.660392640 0.327328550 0.632401970 0.578695410 0.332184340 0.238430180 0.573605620 0.596547830 0.323795890 0.436641490 0.276767880 0.522730100 0.702655540 0.509598250 0.644418750 0.402813920 0.329660470 0.115150160 0.661613030 0.215093370 0.234855670 0.478932290 0.665506450 0.242494050 0.328005740 0.693072720 0.330291060 0.553321960 0.132076830 0.514977780 0.707472510 0.340661010 0.555508580 0.827597170 0.381695990 0.745552750 0.391875430 0.567344900 0.690085870 0.274444450 0.583246020 0.678412590 0.526147610 0.317128210 0.722571830 0.554550550 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) 0.47003021 0.22732411 0.48238936 0.54041665 0.47762502 0.38990331 0.33172646 0.37589162 0.66039264 0.32732855 0.63240197 0.57869541 0.33218434 0.23843018 0.57360562 0.59654783 0.32379589 0.43664149 0.27676788 0.52273010 0.70265554 0.50959825 0.64441875 0.40281392 0.32966047 0.11515016 0.66161303 0.21509337 0.23485567 0.47893229 0.66550645 0.24249405 0.32800574 0.69307272 0.33029106 0.55332196 0.13207683 0.51497778 0.70747251 0.34066101 0.55550858 0.82759717 0.38169599 0.74555275 0.39187543 0.56734490 0.69008587 0.27444445 0.58324602 0.67841259 0.52614761 0.31712821 0.72257183 0.55455055 position of ions in cartesian coordinates (Angst): 4.70030210 2.27324110 4.82389360 5.40416650 4.77625020 3.89903310 3.31726460 3.75891620 6.60392640 3.27328550 6.32401970 5.78695410 3.32184340 2.38430180 5.73605620 5.96547830 3.23795890 4.36641490 2.76767880 5.22730100 7.02655540 5.09598250 6.44418750 4.02813920 3.29660470 1.15150160 6.61613030 2.15093370 2.34855670 4.78932290 6.65506450 2.42494050 3.28005740 6.93072720 3.30291060 5.53321960 1.32076830 5.14977780 7.07472510 3.40661010 5.55508580 8.27597170 3.81695990 7.45552750 3.91875430 5.67344900 6.90085870 2.74444450 5.83246020 6.78412590 5.26147610 3.17128210 7.22571830 5.54550550 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3651719E+03 (-0.1429157E+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 = 972.08191698 -Hartree energ DENC = -2771.84543882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84335253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01204770 eigenvalues EBANDS = -267.62070488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.17189610 eV energy without entropy = 365.18394380 energy(sigma->0) = 365.17591200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3601235E+03 (-0.3474348E+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 = 972.08191698 -Hartree energ DENC = -2771.84543882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84335253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00643405 eigenvalues EBANDS = -627.76265214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.04843059 eV energy without entropy = 5.04199655 energy(sigma->0) = 5.04628591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9906649E+02 (-0.9866544E+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 = 972.08191698 -Hartree energ DENC = -2771.84543882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84335253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01324538 eigenvalues EBANDS = -726.83594896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.01805490 eV energy without entropy = -94.03130027 energy(sigma->0) = -94.02247002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4716898E+01 (-0.4703033E+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 = 972.08191698 -Hartree energ DENC = -2771.84543882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84335253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01170863 eigenvalues EBANDS = -731.55131001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.73495269 eV energy without entropy = -98.74666132 energy(sigma->0) = -98.73885557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9927809E-01 (-0.9922801E-01) number of electron 50.0000121 magnetization augmentation part 2.6826545 magnetization Broyden mixing: rms(total) = 0.21700E+01 rms(broyden)= 0.21689E+01 rms(prec ) = 0.26875E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2771.84543882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84335253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01169393 eigenvalues EBANDS = -731.65057340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.83423078 eV energy without entropy = -98.84592471 energy(sigma->0) = -98.83812876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8511600E+01 (-0.3078355E+01) number of electron 50.0000097 magnetization augmentation part 2.1121551 magnetization Broyden mixing: rms(total) = 0.11258E+01 rms(broyden)= 0.11254E+01 rms(prec ) = 0.12613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 1.1430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2873.14413314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.46726630 PAW double counting = 3006.62151306 -2944.98374509 entropy T*S EENTRO = 0.02526178 eigenvalues EBANDS = -627.02586140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32263031 eV energy without entropy = -90.34789209 energy(sigma->0) = -90.33105090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8016492E+00 (-0.1666452E+00) number of electron 50.0000094 magnetization augmentation part 2.0288130 magnetization Broyden mixing: rms(total) = 0.47618E+00 rms(broyden)= 0.47612E+00 rms(prec ) = 0.58675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 1.1312 1.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2896.84272122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.38134699 PAW double counting = 4455.03622736 -4393.48508053 entropy T*S EENTRO = 0.02512426 eigenvalues EBANDS = -604.35294611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52098107 eV energy without entropy = -89.54610534 energy(sigma->0) = -89.52935583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3908313E+00 (-0.5953451E-01) number of electron 50.0000096 magnetization augmentation part 2.0503181 magnetization Broyden mixing: rms(total) = 0.16782E+00 rms(broyden)= 0.16781E+00 rms(prec ) = 0.23247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 2.1519 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2911.68987638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.59429491 PAW double counting = 5087.97571099 -5026.42539876 entropy T*S EENTRO = 0.02330810 eigenvalues EBANDS = -590.32525676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13014973 eV energy without entropy = -89.15345783 energy(sigma->0) = -89.13791909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9291336E-01 (-0.1361709E-01) number of electron 50.0000096 magnetization augmentation part 2.0511679 magnetization Broyden mixing: rms(total) = 0.44330E-01 rms(broyden)= 0.44309E-01 rms(prec ) = 0.90410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.3507 1.0828 1.0828 1.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2927.82543437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60017696 PAW double counting = 5328.78404366 -5267.29320073 entropy T*S EENTRO = 0.02330866 eigenvalues EBANDS = -575.04319872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.03723637 eV energy without entropy = -89.06054502 energy(sigma->0) = -89.04500592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9840489E-02 (-0.3646392E-02) number of electron 50.0000096 magnetization augmentation part 2.0424833 magnetization Broyden mixing: rms(total) = 0.30985E-01 rms(broyden)= 0.30975E-01 rms(prec ) = 0.58762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 2.3228 2.3228 0.9310 1.1214 1.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2935.77227158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93709602 PAW double counting = 5355.82289451 -5294.34406169 entropy T*S EENTRO = 0.02315235 eigenvalues EBANDS = -567.41127365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.02739588 eV energy without entropy = -89.05054822 energy(sigma->0) = -89.03511332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3484450E-02 (-0.1052492E-02) number of electron 50.0000096 magnetization augmentation part 2.0481651 magnetization Broyden mixing: rms(total) = 0.14346E-01 rms(broyden)= 0.14339E-01 rms(prec ) = 0.33634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 2.4854 2.4377 1.1116 1.1116 0.9681 0.9681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2938.23324435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91706791 PAW double counting = 5294.06138743 -5232.54440554 entropy T*S EENTRO = 0.02264889 eigenvalues EBANDS = -564.97140284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.03088033 eV energy without entropy = -89.05352922 energy(sigma->0) = -89.03842996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1361733E-02 (-0.2012485E-03) number of electron 50.0000096 magnetization augmentation part 2.0469157 magnetization Broyden mixing: rms(total) = 0.11562E-01 rms(broyden)= 0.11560E-01 rms(prec ) = 0.24555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 3.0245 2.5779 0.9360 1.3392 1.3392 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2940.53757010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99716301 PAW double counting = 5301.79577778 -5240.27715804 entropy T*S EENTRO = 0.02269578 eigenvalues EBANDS = -562.75021867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.03224206 eV energy without entropy = -89.05493784 energy(sigma->0) = -89.03980732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.5252188E-02 (-0.4700132E-03) number of electron 50.0000096 magnetization augmentation part 2.0452358 magnetization Broyden mixing: rms(total) = 0.97290E-02 rms(broyden)= 0.97221E-02 rms(prec ) = 0.15394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6154 3.3464 2.3610 2.1435 1.1133 1.1133 0.9292 0.9583 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2942.75774094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02710450 PAW double counting = 5299.52208947 -5237.99408144 entropy T*S EENTRO = 0.02279294 eigenvalues EBANDS = -560.57472696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.03749425 eV energy without entropy = -89.06028719 energy(sigma->0) = -89.04509189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2007206E-02 (-0.9446982E-04) number of electron 50.0000096 magnetization augmentation part 2.0454128 magnetization Broyden mixing: rms(total) = 0.49337E-02 rms(broyden)= 0.49330E-02 rms(prec ) = 0.89651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 3.8490 2.5140 2.3290 1.0886 1.0886 1.1437 1.1437 0.9296 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.31662335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04099804 PAW double counting = 5303.58177431 -5242.05374422 entropy T*S EENTRO = 0.02275814 eigenvalues EBANDS = -560.03173255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.03950145 eV energy without entropy = -89.06225959 energy(sigma->0) = -89.04708750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2845495E-02 (-0.1497341E-03) number of electron 50.0000096 magnetization augmentation part 2.0457188 magnetization Broyden mixing: rms(total) = 0.57203E-02 rms(broyden)= 0.57159E-02 rms(prec ) = 0.81890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7600 5.2953 2.7220 2.2064 1.3654 1.0873 1.0873 0.9588 0.9588 0.9593 0.9593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.64250513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03621148 PAW double counting = 5301.22931019 -5239.70177160 entropy T*S EENTRO = 0.02276615 eigenvalues EBANDS = -559.70342621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04234695 eV energy without entropy = -89.06511310 energy(sigma->0) = -89.04993566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.9379963E-03 (-0.1974327E-04) number of electron 50.0000096 magnetization augmentation part 2.0455111 magnetization Broyden mixing: rms(total) = 0.28942E-02 rms(broyden)= 0.28938E-02 rms(prec ) = 0.44332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 5.7922 2.6448 2.6448 1.6037 1.0434 1.0434 1.1201 1.1201 1.2020 0.9467 0.8360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.70967925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03148284 PAW double counting = 5300.62144104 -5239.09379579 entropy T*S EENTRO = 0.02280731 eigenvalues EBANDS = -559.63260928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04328494 eV energy without entropy = -89.06609226 energy(sigma->0) = -89.05088738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.1302050E-02 (-0.3452887E-04) number of electron 50.0000096 magnetization augmentation part 2.0455445 magnetization Broyden mixing: rms(total) = 0.16730E-02 rms(broyden)= 0.16700E-02 rms(prec ) = 0.23924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 6.7475 3.1810 2.6292 2.0048 0.9851 0.9851 1.2744 1.0904 1.0904 0.9692 0.9692 0.9489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.81027436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03139659 PAW double counting = 5301.58837082 -5240.06134256 entropy T*S EENTRO = 0.02283903 eigenvalues EBANDS = -559.53264469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04458699 eV energy without entropy = -89.06742603 energy(sigma->0) = -89.05220001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.4196485E-03 (-0.5314421E-05) number of electron 50.0000096 magnetization augmentation part 2.0455806 magnetization Broyden mixing: rms(total) = 0.19782E-02 rms(broyden)= 0.19779E-02 rms(prec ) = 0.25317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9201 7.0781 3.5955 2.4916 2.2904 1.0122 1.0122 1.4270 1.0793 1.0793 1.0668 1.0668 0.8810 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.74694489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02699474 PAW double counting = 5301.50049451 -5239.97350543 entropy T*S EENTRO = 0.02285556 eigenvalues EBANDS = -559.59196931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04500664 eV energy without entropy = -89.06786221 energy(sigma->0) = -89.05262516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1512867E-03 (-0.2110240E-05) number of electron 50.0000096 magnetization augmentation part 2.0455692 magnetization Broyden mixing: rms(total) = 0.86529E-03 rms(broyden)= 0.86503E-03 rms(prec ) = 0.11431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9408 7.3585 3.8268 2.4862 2.4862 1.0502 1.0502 1.4223 1.4223 1.1313 1.1313 0.9060 0.9060 0.9968 0.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.73324297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02596145 PAW double counting = 5301.35015372 -5239.82296509 entropy T*S EENTRO = 0.02285829 eigenvalues EBANDS = -559.60499151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04515793 eV energy without entropy = -89.06801622 energy(sigma->0) = -89.05277736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.1004132E-03 (-0.4926547E-05) number of electron 50.0000096 magnetization augmentation part 2.0455200 magnetization Broyden mixing: rms(total) = 0.88879E-03 rms(broyden)= 0.88776E-03 rms(prec ) = 0.11189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9210 7.4905 4.0022 2.5029 2.5029 1.0724 1.0724 1.5528 1.4384 1.1434 1.1434 1.1121 1.1121 0.8764 0.8764 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.73185399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02644061 PAW double counting = 5301.59503088 -5240.06784709 entropy T*S EENTRO = 0.02285508 eigenvalues EBANDS = -559.60695201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04525834 eV energy without entropy = -89.06811342 energy(sigma->0) = -89.05287670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2305070E-04 (-0.4772502E-06) number of electron 50.0000096 magnetization augmentation part 2.0455512 magnetization Broyden mixing: rms(total) = 0.37680E-03 rms(broyden)= 0.37671E-03 rms(prec ) = 0.47832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9594 7.7322 4.4878 2.6808 2.6110 2.0014 1.4910 1.1001 1.1001 1.1373 1.1373 1.0872 1.0872 0.9620 0.9620 0.9275 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.72898954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02633768 PAW double counting = 5301.45484922 -5239.92762927 entropy T*S EENTRO = 0.02285520 eigenvalues EBANDS = -559.60977286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04528139 eV energy without entropy = -89.06813659 energy(sigma->0) = -89.05289979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.1784980E-04 (-0.5730469E-06) number of electron 50.0000096 magnetization augmentation part 2.0455660 magnetization Broyden mixing: rms(total) = 0.10982E-03 rms(broyden)= 0.10938E-03 rms(prec ) = 0.15174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9258 7.7679 4.7156 2.8897 2.4889 2.0931 1.5762 1.1407 1.1407 1.0330 1.0330 1.0947 1.0947 1.0677 0.9763 0.8886 0.8692 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.72737696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02633060 PAW double counting = 5301.36249873 -5239.83528324 entropy T*S EENTRO = 0.02285437 eigenvalues EBANDS = -559.61139093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04529924 eV energy without entropy = -89.06815362 energy(sigma->0) = -89.05291737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2671687E-05 (-0.7542228E-07) number of electron 50.0000096 magnetization augmentation part 2.0455660 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 972.08191698 -Hartree energ DENC = -2943.73006920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02646559 PAW double counting = 5301.37433223 -5239.84713477 entropy T*S EENTRO = 0.02285549 eigenvalues EBANDS = -559.60881944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04530191 eV energy without entropy = -89.06815741 energy(sigma->0) = -89.05292041 -------------------------------------------------------------------------------------------------------- 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 -79.4787 2 -79.2810 3 -80.0386 4 -79.8721 5 -93.2080 6 -93.1553 7 -93.4266 8 -92.8534 9 -39.6150 10 -39.5310 11 -39.4401 12 -39.3543 13 -40.1377 14 -40.1612 15 -39.1764 16 -39.1989 17 -39.4374 18 -44.5620 E-fermi : -5.4143 XC(G=0): -2.6368 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4209 2.00000 2 -24.0078 2.00000 3 -23.5167 2.00000 4 -22.8918 2.00000 5 -14.3724 2.00000 6 -13.3182 2.00000 7 -12.7857 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-.291E+02 0.367E+02 0.158E+02 0.127E-02 0.117E-03 -.549E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70030 2.27324 4.82389 -0.257197 0.333508 0.213722 5.40417 4.77625 3.89903 -0.310394 -0.749788 0.322966 3.31726 3.75892 6.60393 0.178777 0.014682 0.132620 3.27329 6.32402 5.78695 -0.134543 -3.559053 1.724329 3.32184 2.38430 5.73606 0.131635 -0.954013 -0.781608 5.96548 3.23796 4.36641 -0.247846 0.697803 -0.102625 2.76768 5.22730 7.02656 0.583473 1.202560 -1.723374 5.09598 6.44419 4.02814 0.054778 0.075886 -0.204067 3.29660 1.15150 6.61613 0.007644 0.495397 -0.076815 2.15093 2.34856 4.78932 0.144971 0.099740 0.232001 6.65506 2.42494 3.28006 -0.348170 0.680803 0.101774 6.93073 3.30291 5.53322 -0.302597 0.318598 -0.289170 1.32077 5.14978 7.07473 -0.724733 0.162538 0.082503 3.40661 5.55509 8.27597 0.282401 0.318983 0.733027 3.81696 7.45553 3.91875 0.879695 -1.209829 -0.133723 5.67345 6.90086 2.74444 0.453532 0.068031 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0.008 4.210 5 0.668 0.947 0.304 1.920 6 0.662 0.905 0.272 1.840 7 0.676 0.952 0.287 1.915 8 0.676 0.900 0.190 1.766 9 0.149 0.001 0.000 0.150 10 0.150 0.001 0.000 0.151 11 0.148 0.001 0.000 0.148 12 0.149 0.001 0.000 0.150 13 0.156 0.001 0.000 0.157 14 0.157 0.001 0.000 0.158 15 0.140 0.000 0.000 0.141 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.159 0.007 0.001 0.167 -------------------------------------------------- tot 9.14 15.57 1.08 25.78 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): 160.421 User time (sec): 159.557 System time (sec): 0.864 Elapsed time (sec): 160.629 Maximum memory used (kb): 888096. Average memory used (kb): N/A Minor page faults: 151633 Major page faults: 0 Voluntary context switches: 2887