vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:40:15 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 0.475 0.230 0.483- 6 1.66 5 1.66 2 0.534 0.492 0.472- 6 1.65 8 1.66 3 0.305 0.364 0.655- 5 1.64 7 1.64 4 0.249 0.584 0.514- 18 0.97 7 1.67 5 0.331 0.228 0.567- 10 1.50 9 1.50 3 1.64 1 1.66 6 0.595 0.340 0.457- 12 1.51 11 1.51 2 1.65 1 1.66 7 0.262 0.521 0.668- 13 1.50 14 1.50 3 1.64 4 1.67 8 0.544 0.654 0.436- 17 1.48 16 1.51 15 1.52 2 1.66 9 0.335 0.113 0.663- 5 1.50 10 0.224 0.206 0.464- 5 1.50 11 0.650 0.312 0.319- 6 1.51 12 0.701 0.318 0.562- 6 1.51 13 0.130 0.530 0.737- 7 1.50 14 0.370 0.588 0.749- 7 1.50 15 0.445 0.748 0.503- 8 1.52 16 0.516 0.660 0.288- 8 1.51 17 0.674 0.706 0.485- 8 1.48 18 0.270 0.678 0.508- 4 0.97 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) 0.474579190 0.229508600 0.483342780 0.533827510 0.492477610 0.471922930 0.304850830 0.363607420 0.654685310 0.248712250 0.583934210 0.513931720 0.330709410 0.227774360 0.567010880 0.595458630 0.339941290 0.457206070 0.262049230 0.521335370 0.667916080 0.543987690 0.654436260 0.436265490 0.335171330 0.112841960 0.663198880 0.223991400 0.205867390 0.463999880 0.650039500 0.312236210 0.319395360 0.701110430 0.318035160 0.562273290 0.129702400 0.530261520 0.737022160 0.369755350 0.587687590 0.748620980 0.445126210 0.748253570 0.502873100 0.516239010 0.660389420 0.288247470 0.674479620 0.705717430 0.485081000 0.270296020 0.678212560 0.508064730 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) 0.47457919 0.22950860 0.48334278 0.53382751 0.49247761 0.47192293 0.30485083 0.36360742 0.65468531 0.24871225 0.58393421 0.51393172 0.33070941 0.22777436 0.56701088 0.59545863 0.33994129 0.45720607 0.26204923 0.52133537 0.66791608 0.54398769 0.65443626 0.43626549 0.33517133 0.11284196 0.66319888 0.22399140 0.20586739 0.46399988 0.65003950 0.31223621 0.31939536 0.70111043 0.31803516 0.56227329 0.12970240 0.53026152 0.73702216 0.36975535 0.58768759 0.74862098 0.44512621 0.74825357 0.50287310 0.51623901 0.66038942 0.28824747 0.67447962 0.70571743 0.48508100 0.27029602 0.67821256 0.50806473 position of ions in cartesian coordinates (Angst): 4.74579190 2.29508600 4.83342780 5.33827510 4.92477610 4.71922930 3.04850830 3.63607420 6.54685310 2.48712250 5.83934210 5.13931720 3.30709410 2.27774360 5.67010880 5.95458630 3.39941290 4.57206070 2.62049230 5.21335370 6.67916080 5.43987690 6.54436260 4.36265490 3.35171330 1.12841960 6.63198880 2.23991400 2.05867390 4.63999880 6.50039500 3.12236210 3.19395360 7.01110430 3.18035160 5.62273290 1.29702400 5.30261520 7.37022160 3.69755350 5.87687590 7.48620980 4.45126210 7.48253570 5.02873100 5.16239010 6.60389420 2.88247470 6.74479620 7.05717430 4.85081000 2.70296020 6.78212560 5.08064730 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3631760E+03 (-0.1433515E+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 = 1024.21846828 -Hartree energ DENC = -2821.95188019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93342033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00721272 eigenvalues EBANDS = -271.74159623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.17601747 eV energy without entropy = 363.18323019 energy(sigma->0) = 363.17842171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3624331E+03 (-0.3500160E+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 = 1024.21846828 -Hartree energ DENC = -2821.95188019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93342033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01261614 eigenvalues EBANDS = -634.19455342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.74288914 eV energy without entropy = 0.73027299 energy(sigma->0) = 0.73868376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9609047E+02 (-0.9576662E+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 = 1024.21846828 -Hartree energ DENC = -2821.95188019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93342033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01492031 eigenvalues EBANDS = -730.28732551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.34757879 eV energy without entropy = -95.36249910 energy(sigma->0) = -95.35255222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4254185E+01 (-0.4244235E+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 = 1024.21846828 -Hartree energ DENC = -2821.95188019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93342033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02060209 eigenvalues EBANDS = -734.54719192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.60176342 eV energy without entropy = -99.62236551 energy(sigma->0) = -99.60863078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8364451E-01 (-0.8361267E-01) number of electron 49.9999881 magnetization augmentation part 2.6602921 magnetization Broyden mixing: rms(total) = 0.21827E+01 rms(broyden)= 0.21815E+01 rms(prec ) = 0.26911E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2821.95188019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93342033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02019410 eigenvalues EBANDS = -734.63042844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.68540792 eV energy without entropy = -99.70560202 energy(sigma->0) = -99.69213929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8380797E+01 (-0.3044113E+01) number of electron 49.9999904 magnetization augmentation part 2.0979102 magnetization Broyden mixing: rms(total) = 0.11459E+01 rms(broyden)= 0.11455E+01 rms(prec ) = 0.12780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 1.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2923.12193682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55094557 PAW double counting = 3053.22827488 -2991.58777820 entropy T*S EENTRO = 0.02561510 eigenvalues EBANDS = -630.25335118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30461117 eV energy without entropy = -91.33022627 energy(sigma->0) = -91.31314954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7650282E+00 (-0.1784804E+00) number of electron 49.9999907 magnetization augmentation part 2.0118206 magnetization Broyden mixing: rms(total) = 0.47774E+00 rms(broyden)= 0.47767E+00 rms(prec ) = 0.58477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 1.1455 1.3599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2948.38734699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.54374272 PAW double counting = 4593.52399746 -4531.96865122 entropy T*S EENTRO = 0.02484318 eigenvalues EBANDS = -606.12978763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53958300 eV energy without entropy = -90.56442618 energy(sigma->0) = -90.54786406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3704095E+00 (-0.5310368E-01) number of electron 49.9999905 magnetization augmentation part 2.0357116 magnetization Broyden mixing: rms(total) = 0.16824E+00 rms(broyden)= 0.16822E+00 rms(prec ) = 0.23197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1939 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2963.25091997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72891766 PAW double counting = 5255.11130187 -5193.55035065 entropy T*S EENTRO = 0.02346126 eigenvalues EBANDS = -592.08520314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16917350 eV energy without entropy = -90.19263476 energy(sigma->0) = -90.17699392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9176821E-01 (-0.1288898E-01) number of electron 49.9999905 magnetization augmentation part 2.0379822 magnetization Broyden mixing: rms(total) = 0.42297E-01 rms(broyden)= 0.42276E-01 rms(prec ) = 0.87681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 2.4301 1.0974 1.0974 1.5231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2979.77888618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.75371598 PAW double counting = 5542.09949800 -5480.59541395 entropy T*S EENTRO = 0.02361886 eigenvalues EBANDS = -576.43355747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07740529 eV energy without entropy = -90.10102414 energy(sigma->0) = -90.08527824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8612036E-02 (-0.4966376E-02) number of electron 49.9999906 magnetization augmentation part 2.0274009 magnetization Broyden mixing: rms(total) = 0.32434E-01 rms(broyden)= 0.32421E-01 rms(prec ) = 0.55635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 2.3753 2.3753 0.9457 1.1389 1.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2989.24306974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13697461 PAW double counting = 5576.28304310 -5514.79362469 entropy T*S EENTRO = 0.02396591 eigenvalues EBANDS = -567.32970191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06879325 eV energy without entropy = -90.09275916 energy(sigma->0) = -90.07678189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4440077E-02 (-0.9342176E-03) number of electron 49.9999906 magnetization augmentation part 2.0320330 magnetization Broyden mixing: rms(total) = 0.12809E-01 rms(broyden)= 0.12805E-01 rms(prec ) = 0.31047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5617 2.6312 2.1332 0.9765 1.2564 1.1865 1.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2990.20104397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04684960 PAW double counting = 5503.57190352 -5442.04021439 entropy T*S EENTRO = 0.02414531 eigenvalues EBANDS = -566.32849288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07323333 eV energy without entropy = -90.09737864 energy(sigma->0) = -90.08128176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2315445E-02 (-0.4817277E-03) number of electron 49.9999906 magnetization augmentation part 2.0343887 magnetization Broyden mixing: rms(total) = 0.13236E-01 rms(broyden)= 0.13231E-01 rms(prec ) = 0.23764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 2.7585 2.5785 0.9809 1.1342 1.1342 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2992.70879064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12681132 PAW double counting = 5510.88185615 -5449.34271520 entropy T*S EENTRO = 0.02402230 eigenvalues EBANDS = -563.91035217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07554877 eV energy without entropy = -90.09957107 energy(sigma->0) = -90.08355620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.2388003E-02 (-0.1674014E-03) number of electron 49.9999906 magnetization augmentation part 2.0318807 magnetization Broyden mixing: rms(total) = 0.70900E-02 rms(broyden)= 0.70874E-02 rms(prec ) = 0.14559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 3.6279 2.4038 2.4038 0.9608 1.0993 1.0993 1.0136 1.0136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2994.01954683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14229074 PAW double counting = 5504.20259253 -5442.66275356 entropy T*S EENTRO = 0.02393536 eigenvalues EBANDS = -562.61807448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07793677 eV energy without entropy = -90.10187213 energy(sigma->0) = -90.08591523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3508844E-02 (-0.1145835E-03) number of electron 49.9999906 magnetization augmentation part 2.0307063 magnetization Broyden mixing: rms(total) = 0.52195E-02 rms(broyden)= 0.52178E-02 rms(prec ) = 0.85218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7602 4.6086 2.4768 2.4768 1.2143 1.1297 1.1297 0.9056 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.60031723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18115805 PAW double counting = 5515.49385718 -5453.95270264 entropy T*S EENTRO = 0.02393091 eigenvalues EBANDS = -561.08099136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08144562 eV energy without entropy = -90.10537653 energy(sigma->0) = -90.08942259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2526959E-02 (-0.2903900E-04) number of electron 49.9999906 magnetization augmentation part 2.0304189 magnetization Broyden mixing: rms(total) = 0.38358E-02 rms(broyden)= 0.38353E-02 rms(prec ) = 0.57700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8818 5.8080 2.7607 2.2642 1.8586 1.0333 1.0333 1.0971 1.0971 0.9328 0.9328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.93677557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17960521 PAW double counting = 5512.63076135 -5451.09117606 entropy T*S EENTRO = 0.02390301 eigenvalues EBANDS = -560.74390999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08397258 eV energy without entropy = -90.10787559 energy(sigma->0) = -90.09194025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1544529E-02 (-0.4757978E-04) number of electron 49.9999906 magnetization augmentation part 2.0319624 magnetization Broyden mixing: rms(total) = 0.27909E-02 rms(broyden)= 0.27880E-02 rms(prec ) = 0.39374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8598 6.1553 2.9281 2.4413 1.9065 0.9846 0.9846 1.1341 1.1341 1.0164 0.9038 0.8693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.82844265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16307946 PAW double counting = 5507.00068458 -5445.45810761 entropy T*S EENTRO = 0.02389162 eigenvalues EBANDS = -560.84024198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08551711 eV energy without entropy = -90.10940872 energy(sigma->0) = -90.09348098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.6893761E-03 (-0.1139232E-04) number of electron 49.9999906 magnetization augmentation part 2.0320993 magnetization Broyden mixing: rms(total) = 0.22569E-02 rms(broyden)= 0.22563E-02 rms(prec ) = 0.28751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8385 6.4273 3.0146 2.4798 2.0144 1.0432 1.0432 1.3153 1.1226 1.1226 0.9130 0.9130 0.6526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.87162529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16362388 PAW double counting = 5509.06828293 -5447.52619330 entropy T*S EENTRO = 0.02393459 eigenvalues EBANDS = -560.79784878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08620648 eV energy without entropy = -90.11014108 energy(sigma->0) = -90.09418468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2348068E-03 (-0.7866755E-05) number of electron 49.9999906 magnetization augmentation part 2.0316771 magnetization Broyden mixing: rms(total) = 0.14874E-02 rms(broyden)= 0.14864E-02 rms(prec ) = 0.19598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9148 7.0593 3.7521 2.6154 2.0940 1.6616 1.0943 1.0943 0.9209 0.9209 1.0098 1.0098 0.8301 0.8301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.88116142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16436751 PAW double counting = 5510.76250161 -5449.22091886 entropy T*S EENTRO = 0.02392363 eigenvalues EBANDS = -560.78877323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08644129 eV energy without entropy = -90.11036492 energy(sigma->0) = -90.09441583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1343580E-03 (-0.1747649E-05) number of electron 49.9999906 magnetization augmentation part 2.0315604 magnetization Broyden mixing: rms(total) = 0.74706E-03 rms(broyden)= 0.74676E-03 rms(prec ) = 0.98960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9156 7.3562 3.9895 2.6281 2.2913 1.6744 1.0188 1.0188 1.0160 1.0160 1.0866 1.0866 0.9036 0.8660 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.88705004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16456111 PAW double counting = 5511.07576936 -5449.53431735 entropy T*S EENTRO = 0.02389914 eigenvalues EBANDS = -560.78305733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08657565 eV energy without entropy = -90.11047478 energy(sigma->0) = -90.09454203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.9662464E-04 (-0.3730012E-05) number of electron 49.9999906 magnetization augmentation part 2.0315660 magnetization Broyden mixing: rms(total) = 0.71703E-03 rms(broyden)= 0.71608E-03 rms(prec ) = 0.92547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9252 7.5474 4.2560 2.6017 2.6017 0.9725 0.9725 1.5223 1.4225 1.0463 1.0463 1.1209 1.1209 0.9404 0.9404 0.7659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.86817054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16373440 PAW double counting = 5510.78859815 -5449.24703819 entropy T*S EENTRO = 0.02389205 eigenvalues EBANDS = -560.80130762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08667227 eV energy without entropy = -90.11056433 energy(sigma->0) = -90.09463629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4044627E-04 (-0.5682465E-06) number of electron 49.9999906 magnetization augmentation part 2.0315325 magnetization Broyden mixing: rms(total) = 0.40310E-03 rms(broyden)= 0.40305E-03 rms(prec ) = 0.50970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9155 7.7620 4.4649 2.7119 2.5204 1.8781 1.5994 0.9998 0.9998 1.0415 1.0415 1.0864 1.0864 0.9136 0.9136 0.8141 0.8141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.85866416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16349599 PAW double counting = 5511.21464332 -5449.67321348 entropy T*S EENTRO = 0.02390160 eigenvalues EBANDS = -560.81049545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08671272 eV energy without entropy = -90.11061432 energy(sigma->0) = -90.09467992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9432551E-05 (-0.6166650E-06) number of electron 49.9999906 magnetization augmentation part 2.0315325 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.21846828 -Hartree energ DENC = -2995.87026941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16426343 PAW double counting = 5511.47443504 -5449.93316463 entropy T*S EENTRO = 0.02390179 eigenvalues EBANDS = -560.79950784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08672215 eV energy without entropy = -90.11062394 energy(sigma->0) = -90.09468941 -------------------------------------------------------------------------------------------------------- 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 -79.5610 2 -79.6978 3 -79.6775 4 -79.5288 5 -93.1250 6 -93.1955 7 -92.9997 8 -93.0007 9 -39.5759 10 -39.5786 11 -39.6381 12 -39.5592 13 -39.4524 14 -39.5465 15 -39.9675 16 -39.7320 17 -39.8724 18 -43.9089 E-fermi : -5.6463 XC(G=0): -2.6291 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2022 2.00000 2 -23.8963 2.00000 3 -23.6285 2.00000 4 -23.2641 2.00000 5 -13.9435 2.00000 6 -13.4084 2.00000 7 -12.4534 2.00000 8 -11.3800 2.00000 9 -10.6067 2.00000 10 -9.7991 2.00000 11 -9.5870 2.00000 12 -9.1959 2.00000 13 -8.8538 2.00000 14 -8.6864 2.00000 15 -8.4713 2.00000 16 -8.0823 2.00000 17 -7.8071 2.00000 18 -7.6121 2.00000 19 -7.2064 2.00000 20 -6.9938 2.00000 21 -6.8114 2.00000 22 -6.5022 2.00000 23 -6.2550 2.00015 24 -5.9451 2.05587 25 -5.7937 1.94416 26 -0.0603 0.00000 27 -0.0225 0.00000 28 0.4166 0.00000 29 0.5440 0.00000 30 0.9549 0.00000 31 1.2121 0.00000 32 1.3563 0.00000 33 1.4455 0.00000 34 1.5688 0.00000 35 1.6841 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2027 2.00000 2 -23.8968 2.00000 3 -23.6290 2.00000 4 -23.2646 2.00000 5 -13.9437 2.00000 6 -13.4087 2.00000 7 -12.4539 2.00000 8 -11.3803 2.00000 9 -10.6063 2.00000 10 -9.7994 2.00000 11 -9.5865 2.00000 12 -9.1986 2.00000 13 -8.8539 2.00000 14 -8.6874 2.00000 15 -8.4709 2.00000 16 -8.0816 2.00000 17 -7.8080 2.00000 18 -7.6125 2.00000 19 -7.2072 2.00000 20 -6.9949 2.00000 21 -6.8124 2.00000 22 -6.5056 2.00000 23 -6.2550 2.00015 24 -5.9429 2.05681 25 -5.7990 1.96021 26 -0.0457 0.00000 27 0.1937 0.00000 28 0.3972 0.00000 29 0.6227 0.00000 30 0.8283 0.00000 31 1.0271 0.00000 32 1.2636 0.00000 33 1.3130 0.00000 34 1.4977 0.00000 35 1.5975 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-204.15110 0.07100 -0.05897 -0.33112 Local -1985.56693 -3320.45768 -439.10431 116.70469 162.35839 846.50132 n-local 15.39826 16.01043 16.34025 -0.51618 0.70468 1.06800 augment 8.18174 5.45281 8.02998 -0.12100 0.02250 0.29340 Kinetic 763.77362 703.56217 763.08358 -0.80031 0.66337 8.94817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3420461 -5.0310387 -5.1399445 1.1391992 -1.0709642 -0.5312106 in kB -5.3545504 -8.0606162 -8.2351026 1.8251991 -1.7158745 -0.8510935 external PRESSURE = -7.2167564 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0867221511 eV energy without entropy= -90.1106239411 energy(sigma->0) = -90.09468941 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.240 2.952 0.005 4.197 2 1.232 2.967 0.005 4.204 3 1.233 2.981 0.005 4.219 4 1.248 2.941 0.011 4.200 5 0.669 0.943 0.298 1.911 6 0.668 0.936 0.293 1.897 7 0.673 0.953 0.294 1.920 8 0.684 0.957 0.197 1.838 9 0.151 0.001 0.000 0.151 10 0.151 0.001 0.000 0.151 11 0.149 0.001 0.000 0.150 12 0.150 0.001 0.000 0.151 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.150 0.001 0.000 0.150 16 0.148 0.001 0.000 0.149 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.15 15.64 1.11 25.91 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): 158.779 User time (sec): 158.023 System time (sec): 0.756 Elapsed time (sec): 158.930 Maximum memory used (kb): 884904. Average memory used (kb): N/A Minor page faults: 170782 Major page faults: 0 Voluntary context switches: 2284