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 21:06:50 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 0.469 0.227 0.484- 6 1.64 5 1.64 2 0.558 0.462 0.385- 8 1.68 6 1.68 3 0.332 0.362 0.671- 5 1.64 7 1.67 4 0.340 0.620 0.565- 7 1.70 8 2.16 5 0.332 0.229 0.574- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.603 0.310 0.440- 11 1.49 12 1.49 1 1.64 2 1.68 7 0.284 0.520 0.691- 14 1.55 13 1.55 3 1.67 4 1.70 8 0.506 0.616 0.427- 17 1.49 16 1.57 2 1.68 4 2.16 9 0.332 0.112 0.665- 5 1.48 10 0.215 0.232 0.480- 5 1.49 11 0.666 0.236 0.327- 6 1.49 12 0.696 0.326 0.555- 6 1.49 13 0.129 0.513 0.703- 7 1.55 14 0.343 0.554 0.829- 7 1.55 15 0.345 0.801 0.411- 16 0.540 0.689 0.291- 8 1.57 17 0.592 0.679 0.530- 8 1.49 18 0.328 0.783 0.504- 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) 0.469326930 0.226825650 0.484059330 0.558320880 0.461953140 0.385158190 0.331600330 0.362115140 0.670604230 0.339838650 0.620255110 0.564630910 0.331701040 0.229335880 0.573856340 0.603492520 0.309744290 0.439716710 0.283785910 0.520458780 0.690690910 0.505993130 0.615805000 0.426512050 0.331759430 0.112178840 0.664841410 0.215214530 0.231531500 0.480275360 0.666469730 0.236370140 0.326717610 0.696184770 0.326074730 0.555495490 0.129229550 0.512760730 0.703159380 0.343466090 0.554479030 0.829146850 0.344696570 0.801193010 0.410661790 0.539671890 0.689250700 0.291419110 0.591591420 0.678728440 0.530289170 0.327742790 0.783457840 0.503823160 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) 0.46932693 0.22682565 0.48405933 0.55832088 0.46195314 0.38515819 0.33160033 0.36211514 0.67060423 0.33983865 0.62025511 0.56463091 0.33170104 0.22933588 0.57385634 0.60349252 0.30974429 0.43971671 0.28378591 0.52045878 0.69069091 0.50599313 0.61580500 0.42651205 0.33175943 0.11217884 0.66484141 0.21521453 0.23153150 0.48027536 0.66646973 0.23637014 0.32671761 0.69618477 0.32607473 0.55549549 0.12922955 0.51276073 0.70315938 0.34346609 0.55447903 0.82914685 0.34469657 0.80119301 0.41066179 0.53967189 0.68925070 0.29141911 0.59159142 0.67872844 0.53028917 0.32774279 0.78345784 0.50382316 position of ions in cartesian coordinates (Angst): 4.69326930 2.26825650 4.84059330 5.58320880 4.61953140 3.85158190 3.31600330 3.62115140 6.70604230 3.39838650 6.20255110 5.64630910 3.31701040 2.29335880 5.73856340 6.03492520 3.09744290 4.39716710 2.83785910 5.20458780 6.90690910 5.05993130 6.15805000 4.26512050 3.31759430 1.12178840 6.64841410 2.15214530 2.31531500 4.80275360 6.66469730 2.36370140 3.26717610 6.96184770 3.26074730 5.55495490 1.29229550 5.12760730 7.03159380 3.43466090 5.54479030 8.29146850 3.44696570 8.01193010 4.10661790 5.39671890 6.89250700 2.91419110 5.91591420 6.78728440 5.30289170 3.27742790 7.83457840 5.03823160 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3610211E+03 (-0.1417680E+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 = 940.07645593 -Hartree energ DENC = -2753.98428403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04703342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01457261 eigenvalues EBANDS = -256.82835585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 361.02109486 eV energy without entropy = 361.03566747 energy(sigma->0) = 361.02595239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3569822E+03 (-0.3440227E+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 = 940.07645593 -Hartree energ DENC = -2753.98428403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04703342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00714546 eigenvalues EBANDS = -613.83225680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.03891197 eV energy without entropy = 4.03176651 energy(sigma->0) = 4.03653015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9709460E+02 (-0.9656657E+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 = 940.07645593 -Hartree energ DENC = -2753.98428403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04703342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01390355 eigenvalues EBANDS = -710.93361301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.05568615 eV energy without entropy = -93.06958970 energy(sigma->0) = -93.06032067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4639571E+01 (-0.4620931E+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 = 940.07645593 -Hartree energ DENC = -2753.98428403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04703342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01636479 eigenvalues EBANDS = -715.57564507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.69525697 eV energy without entropy = -97.71162176 energy(sigma->0) = -97.70071190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1000299E+00 (-0.9998620E-01) number of electron 50.0000062 magnetization augmentation part 2.6530709 magnetization Broyden mixing: rms(total) = 0.21369E+01 rms(broyden)= 0.21360E+01 rms(prec ) = 0.26673E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2753.98428403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04703342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01616308 eigenvalues EBANDS = -715.67547324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.79528684 eV energy without entropy = -97.81144992 energy(sigma->0) = -97.80067454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8455850E+01 (-0.3220622E+01) number of electron 50.0000052 magnetization augmentation part 2.0234567 magnetization Broyden mixing: rms(total) = 0.11147E+01 rms(broyden)= 0.11142E+01 rms(prec ) = 0.12438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2854.45856355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.62022702 PAW double counting = 2951.01597389 -2889.25005027 entropy T*S EENTRO = 0.01830919 eigenvalues EBANDS = -611.99693994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33943654 eV energy without entropy = -89.35774573 energy(sigma->0) = -89.34553960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7127482E+00 (-0.1661813E+00) number of electron 50.0000051 magnetization augmentation part 1.9653530 magnetization Broyden mixing: rms(total) = 0.48587E+00 rms(broyden)= 0.48582E+00 rms(prec ) = 0.59430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 1.0706 1.3853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2871.81037463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11254787 PAW double counting = 4238.43821971 -4176.63752101 entropy T*S EENTRO = 0.01817924 eigenvalues EBANDS = -595.45934663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.62668833 eV energy without entropy = -88.64486757 energy(sigma->0) = -88.63274808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3710194E+00 (-0.6828437E-01) number of electron 50.0000052 magnetization augmentation part 1.9877064 magnetization Broyden mixing: rms(total) = 0.17378E+00 rms(broyden)= 0.17375E+00 rms(prec ) = 0.23768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 2.1125 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2887.10884436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.33557609 PAW double counting = 4893.34192753 -4831.50732652 entropy T*S EENTRO = 0.01414661 eigenvalues EBANDS = -581.04275541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.25566893 eV energy without entropy = -88.26981555 energy(sigma->0) = -88.26038447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9006893E-01 (-0.1613865E-01) number of electron 50.0000052 magnetization augmentation part 1.9776144 magnetization Broyden mixing: rms(total) = 0.56303E-01 rms(broyden)= 0.56271E-01 rms(prec ) = 0.96748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.2616 1.2334 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2903.10430666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.31111219 PAW double counting = 5124.58577654 -5062.80465450 entropy T*S EENTRO = 0.01352857 eigenvalues EBANDS = -565.87866327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16560001 eV energy without entropy = -88.17912857 energy(sigma->0) = -88.17010953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1020626E-01 (-0.1921087E-02) number of electron 50.0000052 magnetization augmentation part 1.9773333 magnetization Broyden mixing: rms(total) = 0.31002E-01 rms(broyden)= 0.30996E-01 rms(prec ) = 0.64901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 2.2895 1.7808 1.0270 1.0270 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2907.73614262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50574076 PAW double counting = 5137.11991974 -5075.33829714 entropy T*S EENTRO = 0.01349069 eigenvalues EBANDS = -561.43171230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.15539374 eV energy without entropy = -88.16888444 energy(sigma->0) = -88.15989064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.9600640E-03 (-0.1517223E-02) number of electron 50.0000052 magnetization augmentation part 1.9792402 magnetization Broyden mixing: rms(total) = 0.18312E-01 rms(broyden)= 0.18303E-01 rms(prec ) = 0.42381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 2.4062 2.1158 1.0149 1.0149 0.9804 0.9804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2911.84455950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.62024180 PAW double counting = 5115.51051655 -5053.71723761 entropy T*S EENTRO = 0.01354315 eigenvalues EBANDS = -557.44854519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.15443368 eV energy without entropy = -88.16797683 energy(sigma->0) = -88.15894806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2443612E-02 (-0.4240320E-03) number of electron 50.0000052 magnetization augmentation part 1.9771215 magnetization Broyden mixing: rms(total) = 0.10791E-01 rms(broyden)= 0.10786E-01 rms(prec ) = 0.27143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 2.6418 2.5130 0.9521 1.1278 1.1278 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2914.63319076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.68779782 PAW double counting = 5102.75491401 -5040.95228115 entropy T*S EENTRO = 0.01352207 eigenvalues EBANDS = -554.73924640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.15687729 eV energy without entropy = -88.17039936 energy(sigma->0) = -88.16138465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3851759E-02 (-0.2357864E-03) number of electron 50.0000052 magnetization augmentation part 1.9796516 magnetization Broyden mixing: rms(total) = 0.92703E-02 rms(broyden)= 0.92676E-02 rms(prec ) = 0.17497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5939 3.1838 2.6982 1.8989 0.9205 1.0583 1.0583 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2916.49227378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.70292470 PAW double counting = 5086.13989631 -5024.32231483 entropy T*S EENTRO = 0.01349583 eigenvalues EBANDS = -552.91406440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16072905 eV energy without entropy = -88.17422488 energy(sigma->0) = -88.16522766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3562730E-02 (-0.1024301E-03) number of electron 50.0000052 magnetization augmentation part 1.9778099 magnetization Broyden mixing: rms(total) = 0.50344E-02 rms(broyden)= 0.50325E-02 rms(prec ) = 0.93440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 4.3934 2.5709 2.0525 1.2217 0.9255 1.0360 1.0360 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.09059265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.73442501 PAW double counting = 5091.19329670 -5029.37552345 entropy T*S EENTRO = 0.01358101 eigenvalues EBANDS = -551.35108553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16429178 eV energy without entropy = -88.17787279 energy(sigma->0) = -88.16881878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2636195E-02 (-0.8801215E-04) number of electron 50.0000052 magnetization augmentation part 1.9772400 magnetization Broyden mixing: rms(total) = 0.44706E-02 rms(broyden)= 0.44675E-02 rms(prec ) = 0.67847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7091 5.0046 2.6854 2.2114 1.1501 1.1501 0.9333 1.0131 1.0131 0.9651 0.9651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.60311338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.73664505 PAW double counting = 5091.57119366 -5029.75505640 entropy T*S EENTRO = 0.01365259 eigenvalues EBANDS = -550.84185662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16692797 eV energy without entropy = -88.18058056 energy(sigma->0) = -88.17147884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1104377E-02 (-0.3061526E-04) number of electron 50.0000052 magnetization augmentation part 1.9779445 magnetization Broyden mixing: rms(total) = 0.38094E-02 rms(broyden)= 0.38081E-02 rms(prec ) = 0.53771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6964 5.4031 2.4806 2.4806 1.0812 1.0812 0.9470 0.9470 1.2565 1.0824 1.0824 0.8190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.67452577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.73274829 PAW double counting = 5091.46934590 -5029.65238310 entropy T*S EENTRO = 0.01364894 eigenvalues EBANDS = -550.76847373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16803235 eV energy without entropy = -88.18168129 energy(sigma->0) = -88.17258200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.8387191E-03 (-0.3693023E-04) number of electron 50.0000052 magnetization augmentation part 1.9780223 magnetization Broyden mixing: rms(total) = 0.25542E-02 rms(broyden)= 0.25516E-02 rms(prec ) = 0.36751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8145 6.4444 2.8891 2.3134 2.0063 1.1682 0.9411 1.0867 1.0867 0.9509 0.9509 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.73134578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.73289278 PAW double counting = 5092.31128680 -5030.49441317 entropy T*S EENTRO = 0.01363208 eigenvalues EBANDS = -550.71253092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16887107 eV energy without entropy = -88.18250316 energy(sigma->0) = -88.17341510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.6264336E-03 (-0.1363193E-04) number of electron 50.0000052 magnetization augmentation part 1.9782778 magnetization Broyden mixing: rms(total) = 0.13138E-02 rms(broyden)= 0.13125E-02 rms(prec ) = 0.19005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8510 6.9771 3.3107 2.5778 2.0692 1.4409 0.9148 0.9148 1.0364 1.0364 0.9690 0.9690 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.62468219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72439143 PAW double counting = 5090.99927940 -5029.18153646 entropy T*S EENTRO = 0.01364234 eigenvalues EBANDS = -550.81219915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16949750 eV energy without entropy = -88.18313985 energy(sigma->0) = -88.17404495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.2678264E-03 (-0.3223281E-05) number of electron 50.0000052 magnetization augmentation part 1.9782067 magnetization Broyden mixing: rms(total) = 0.79647E-03 rms(broyden)= 0.79618E-03 rms(prec ) = 0.10880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8395 7.0901 3.4255 2.4071 2.4071 1.5319 1.0759 0.9530 0.9106 1.0714 1.0714 0.9833 0.9833 0.9209 0.9209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.67224430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72624423 PAW double counting = 5092.06298510 -5030.24556246 entropy T*S EENTRO = 0.01365287 eigenvalues EBANDS = -550.76644790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16976533 eV energy without entropy = -88.18341820 energy(sigma->0) = -88.17431629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 533 total energy-change (2. order) :-0.1399104E-03 (-0.3429799E-05) number of electron 50.0000052 magnetization augmentation part 1.9779303 magnetization Broyden mixing: rms(total) = 0.61080E-03 rms(broyden)= 0.61004E-03 rms(prec ) = 0.80965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9211 7.4131 4.1958 2.5778 2.4125 1.8534 1.5990 0.9342 0.9342 0.9030 0.9626 0.9626 1.0128 1.0128 1.0212 1.0212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.68038229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72682469 PAW double counting = 5092.39329351 -5030.57636846 entropy T*S EENTRO = 0.01366673 eigenvalues EBANDS = -550.75854654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16990524 eV energy without entropy = -88.18357197 energy(sigma->0) = -88.17446082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.4789857E-04 (-0.5629841E-06) number of electron 50.0000052 magnetization augmentation part 1.9779609 magnetization Broyden mixing: rms(total) = 0.26054E-03 rms(broyden)= 0.26049E-03 rms(prec ) = 0.34323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9319 7.6905 4.5872 2.6297 2.6297 2.0719 1.5737 0.9391 0.9391 1.0549 1.0549 0.9737 0.9737 1.0041 1.0041 0.9115 0.8722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.66574540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72625896 PAW double counting = 5092.20361884 -5030.38648040 entropy T*S EENTRO = 0.01366157 eigenvalues EBANDS = -550.77287382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16995314 eV energy without entropy = -88.18361471 energy(sigma->0) = -88.17450700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1627188E-04 (-0.5653235E-06) number of electron 50.0000052 magnetization augmentation part 1.9780412 magnetization Broyden mixing: rms(total) = 0.16257E-03 rms(broyden)= 0.16224E-03 rms(prec ) = 0.20826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8960 7.8135 4.7911 2.7793 2.5872 2.0761 1.5748 0.9446 0.9446 1.0685 1.0685 0.9725 0.9725 1.0391 1.0391 0.9259 0.8176 0.8176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.65989993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72604335 PAW double counting = 5091.97968253 -5030.16247636 entropy T*S EENTRO = 0.01366057 eigenvalues EBANDS = -550.77858669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16996941 eV energy without entropy = -88.18362998 energy(sigma->0) = -88.17452293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4430708E-05 (-0.8283348E-07) number of electron 50.0000052 magnetization augmentation part 1.9780412 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.07645593 -Hartree energ DENC = -2918.66447014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72631102 PAW double counting = 5091.89383817 -5030.07671311 entropy T*S EENTRO = 0.01366167 eigenvalues EBANDS = -550.77420858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.16997384 eV energy without entropy = -88.18363551 energy(sigma->0) = -88.17452773 -------------------------------------------------------------------------------------------------------- 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 -79.7106 2 -80.1087 3 -79.3694 4 -78.8131 5 -93.0111 6 -93.3889 7 -92.9354 8 -94.3723 9 -39.5663 10 -39.5961 11 -39.9259 12 -39.8588 13 -39.2797 14 -39.1765 15 -39.2905 16 -40.3711 17 -40.1023 18 -39.9112 E-fermi : -5.2755 XC(G=0): -2.6506 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1963 2.00000 2 -23.7241 2.00000 3 -23.2706 2.00000 4 -21.9102 2.00000 5 -14.1206 2.00000 6 -13.0867 2.00000 7 -12.3923 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-.234E+02 0.335E+01 0.174E+02 -.138E-02 0.916E-03 0.164E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69327 2.26826 4.84059 0.230801 -0.071389 -0.138177 5.58321 4.61953 3.85158 -0.629705 0.663571 0.570354 3.31600 3.62115 6.70604 -0.087520 0.158294 -0.176953 3.39839 6.20255 5.64631 1.135690 -1.499998 -0.493777 3.31701 2.29336 5.73856 -0.051109 0.259033 0.270883 6.03493 3.09744 4.39717 -0.408927 0.272619 0.020313 2.83786 5.20459 6.90691 0.381971 -0.037164 -0.275431 5.05993 6.15805 4.26512 -0.098041 -0.277672 1.116739 3.31759 1.12179 6.64841 -0.020406 -0.118209 -0.092662 2.15215 2.31532 4.80275 0.055274 -0.039252 0.053250 6.66470 2.36370 3.26718 -0.020802 0.142261 0.015727 6.96185 3.26075 5.55495 -0.031107 0.019195 -0.054713 1.29230 5.12761 7.03159 0.840220 0.402398 -0.291233 3.43466 5.54479 8.29147 -0.294056 0.134976 -0.818844 3.44697 8.01193 4.10662 -0.509406 0.010004 2.829014 5.39672 6.89251 2.91419 -1.156289 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2.811 0.004 4.078 5 0.672 0.956 0.306 1.934 6 0.672 0.942 0.291 1.905 7 0.667 0.896 0.263 1.826 8 0.680 0.799 0.182 1.661 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.144 0.001 0.000 0.145 14 0.145 0.001 0.000 0.146 15 0.135 0.001 0.000 0.136 16 0.138 0.001 0.000 0.138 17 0.150 0.001 0.000 0.151 18 0.118 0.001 0.000 0.119 -------------------------------------------------- tot 9.10 15.29 1.06 25.45 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 161.343 User time (sec): 160.371 System time (sec): 0.972 Elapsed time (sec): 161.556 Maximum memory used (kb): 888236. Average memory used (kb): N/A Minor page faults: 185200 Major page faults: 0 Voluntary context switches: 4194