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 04:39:03 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 0.476 0.225 0.486- 6 1.64 5 1.65 2 0.569 0.473 0.449- 8 1.63 6 1.63 3 0.305 0.354 0.659- 5 1.64 7 1.65 4 0.330 0.576 0.508- 7 1.67 8 1.70 5 0.332 0.221 0.567- 9 1.48 10 1.50 3 1.64 1 1.65 6 0.608 0.315 0.453- 11 1.48 12 1.48 2 1.63 1 1.64 7 0.286 0.518 0.657- 14 1.48 13 1.49 3 1.65 4 1.67 8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.70 9 0.338 0.106 0.660- 5 1.48 10 0.224 0.205 0.464- 5 1.50 11 0.662 0.283 0.320- 6 1.48 12 0.708 0.295 0.561- 6 1.48 13 0.144 0.543 0.696- 7 1.49 14 0.375 0.583 0.756- 7 1.48 15 0.393 0.818 0.518- 18 0.76 16 0.471 0.657 0.304- 8 1.49 17 0.580 0.704 0.517- 8 1.50 18 0.326 0.782 0.509- 15 0.76 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) 0.475700230 0.225100570 0.486270630 0.569401540 0.473490840 0.449171650 0.304816390 0.354278500 0.658958830 0.329804340 0.576189170 0.507693450 0.331993860 0.220920730 0.566613480 0.608379920 0.315450380 0.453271120 0.285574840 0.518197650 0.657405080 0.484153150 0.612043470 0.445971320 0.338469570 0.106455270 0.660367000 0.224030590 0.205218410 0.464062180 0.661926870 0.282806310 0.319513200 0.707970650 0.294532770 0.561295400 0.143740700 0.543490970 0.696334940 0.375378550 0.582652990 0.756391690 0.392525780 0.818417970 0.517783520 0.470517870 0.657150850 0.304166390 0.579830050 0.703813890 0.516932640 0.325871040 0.782307090 0.508855540 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) 0.47570023 0.22510057 0.48627063 0.56940154 0.47349084 0.44917165 0.30481639 0.35427850 0.65895883 0.32980434 0.57618917 0.50769345 0.33199386 0.22092073 0.56661348 0.60837992 0.31545038 0.45327112 0.28557484 0.51819765 0.65740508 0.48415315 0.61204347 0.44597132 0.33846957 0.10645527 0.66036700 0.22403059 0.20521841 0.46406218 0.66192687 0.28280631 0.31951320 0.70797065 0.29453277 0.56129540 0.14374070 0.54349097 0.69633494 0.37537855 0.58265299 0.75639169 0.39252578 0.81841797 0.51778352 0.47051787 0.65715085 0.30416639 0.57983005 0.70381389 0.51693264 0.32587104 0.78230709 0.50885554 position of ions in cartesian coordinates (Angst): 4.75700230 2.25100570 4.86270630 5.69401540 4.73490840 4.49171650 3.04816390 3.54278500 6.58958830 3.29804340 5.76189170 5.07693450 3.31993860 2.20920730 5.66613480 6.08379920 3.15450380 4.53271120 2.85574840 5.18197650 6.57405080 4.84153150 6.12043470 4.45971320 3.38469570 1.06455270 6.60367000 2.24030590 2.05218410 4.64062180 6.61926870 2.82806310 3.19513200 7.07970650 2.94532770 5.61295400 1.43740700 5.43490970 6.96334940 3.75378550 5.82652990 7.56391690 3.92525780 8.18417970 5.17783520 4.70517870 6.57150850 3.04166390 5.79830050 7.03813890 5.16932640 3.25871040 7.82307090 5.08855540 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3706041E+03 (-0.1434433E+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 = 1135.20263507 -Hartree energ DENC = -2927.01132082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39660323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01822459 eigenvalues EBANDS = -270.69040741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.60410347 eV energy without entropy = 370.62232806 energy(sigma->0) = 370.61017833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3672914E+03 (-0.3554362E+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 = 1135.20263507 -Hartree energ DENC = -2927.01132082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39660323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00513924 eigenvalues EBANDS = -638.00515621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.31271850 eV energy without entropy = 3.30757926 energy(sigma->0) = 3.31100542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9928750E+02 (-0.9894513E+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 = 1135.20263507 -Hartree energ DENC = -2927.01132082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39660323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01611451 eigenvalues EBANDS = -737.30362828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.97477830 eV energy without entropy = -95.99089281 energy(sigma->0) = -95.98014981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4534511E+01 (-0.4522417E+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 = 1135.20263507 -Hartree energ DENC = -2927.01132082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39660323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02302805 eigenvalues EBANDS = -741.84505255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.50928903 eV energy without entropy = -100.53231708 energy(sigma->0) = -100.51696505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8970985E-01 (-0.8966707E-01) number of electron 49.9999924 magnetization augmentation part 2.6918185 magnetization Broyden mixing: rms(total) = 0.22530E+01 rms(broyden)= 0.22521E+01 rms(prec ) = 0.27542E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -2927.01132082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39660323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02270572 eigenvalues EBANDS = -741.93444008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.59899888 eV energy without entropy = -100.62170461 energy(sigma->0) = -100.60656746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8540892E+01 (-0.3059758E+01) number of electron 49.9999933 magnetization augmentation part 2.1249813 magnetization Broyden mixing: rms(total) = 0.11779E+01 rms(broyden)= 0.11776E+01 rms(prec ) = 0.13093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3028.36909160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11806473 PAW double counting = 3135.24714275 -3073.61488455 entropy T*S EENTRO = 0.01960033 eigenvalues EBANDS = -637.29672489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.05810697 eV energy without entropy = -92.07770730 energy(sigma->0) = -92.06464041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8285688E+00 (-0.1716979E+00) number of electron 49.9999933 magnetization augmentation part 2.0368313 magnetization Broyden mixing: rms(total) = 0.48018E+00 rms(broyden)= 0.48011E+00 rms(prec ) = 0.58521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 1.1221 1.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3054.90776188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23467424 PAW double counting = 4816.50205092 -4754.98810111 entropy T*S EENTRO = 0.01645465 eigenvalues EBANDS = -611.92464128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22953819 eV energy without entropy = -91.24599284 energy(sigma->0) = -91.23502307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3772048E+00 (-0.5553874E-01) number of electron 49.9999933 magnetization augmentation part 2.0585819 magnetization Broyden mixing: rms(total) = 0.16479E+00 rms(broyden)= 0.16478E+00 rms(prec ) = 0.22566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.1832 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3070.50085548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48803210 PAW double counting = 5555.74347609 -5494.23163988 entropy T*S EENTRO = 0.01429946 eigenvalues EBANDS = -597.20343194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85233338 eV energy without entropy = -90.86663284 energy(sigma->0) = -90.85709987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8775045E-01 (-0.1262349E-01) number of electron 49.9999934 magnetization augmentation part 2.0594611 magnetization Broyden mixing: rms(total) = 0.42145E-01 rms(broyden)= 0.42121E-01 rms(prec ) = 0.86803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 2.3904 1.0909 1.0909 1.5639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3086.76545718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49387370 PAW double counting = 5847.49625172 -5786.04135324 entropy T*S EENTRO = 0.01381314 eigenvalues EBANDS = -581.79949733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76458293 eV energy without entropy = -90.77839606 energy(sigma->0) = -90.76918731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1029869E-01 (-0.3725990E-02) number of electron 49.9999934 magnetization augmentation part 2.0507700 magnetization Broyden mixing: rms(total) = 0.28554E-01 rms(broyden)= 0.28544E-01 rms(prec ) = 0.54018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 2.5043 2.5043 0.9490 1.1453 1.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3095.93351490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85290397 PAW double counting = 5864.53204877 -5803.08849384 entropy T*S EENTRO = 0.01397899 eigenvalues EBANDS = -572.96899350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75428424 eV energy without entropy = -90.76826323 energy(sigma->0) = -90.75894390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4115063E-02 (-0.9344046E-03) number of electron 49.9999934 magnetization augmentation part 2.0564544 magnetization Broyden mixing: rms(total) = 0.14466E-01 rms(broyden)= 0.14459E-01 rms(prec ) = 0.30216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 2.6718 2.0807 1.5685 0.9645 1.1552 1.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3098.51497625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81239722 PAW double counting = 5783.56236133 -5722.07669698 entropy T*S EENTRO = 0.01402563 eigenvalues EBANDS = -570.39329652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75839930 eV energy without entropy = -90.77242493 energy(sigma->0) = -90.76307451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2705598E-02 (-0.2002029E-03) number of electron 49.9999934 magnetization augmentation part 2.0553856 magnetization Broyden mixing: rms(total) = 0.85623E-02 rms(broyden)= 0.85616E-02 rms(prec ) = 0.19271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7615 3.5501 2.4979 2.0651 1.1306 1.1306 0.9779 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3101.06753685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90232237 PAW double counting = 5804.27901777 -5742.79324002 entropy T*S EENTRO = 0.01391427 eigenvalues EBANDS = -567.93336871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76110490 eV energy without entropy = -90.77501917 energy(sigma->0) = -90.76574299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3936873E-02 (-0.1539476E-03) number of electron 49.9999934 magnetization augmentation part 2.0552618 magnetization Broyden mixing: rms(total) = 0.60738E-02 rms(broyden)= 0.60723E-02 rms(prec ) = 0.10807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 3.5319 2.3769 2.2695 0.9351 1.1321 1.1321 1.1850 1.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3102.91012259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91373345 PAW double counting = 5797.09461836 -5735.60157377 entropy T*S EENTRO = 0.01391199 eigenvalues EBANDS = -566.11339548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76504177 eV energy without entropy = -90.77895376 energy(sigma->0) = -90.76967910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3643966E-02 (-0.1207355E-03) number of electron 49.9999934 magnetization augmentation part 2.0546102 magnetization Broyden mixing: rms(total) = 0.46398E-02 rms(broyden)= 0.46362E-02 rms(prec ) = 0.74886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8711 5.2712 2.6667 2.2895 1.5043 1.1125 1.1125 0.8830 1.0000 1.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.57991154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92259425 PAW double counting = 5803.48369336 -5741.99434339 entropy T*S EENTRO = 0.01407790 eigenvalues EBANDS = -565.45258259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76868574 eV energy without entropy = -90.78276363 energy(sigma->0) = -90.77337837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1528914E-02 (-0.3148767E-04) number of electron 49.9999934 magnetization augmentation part 2.0540533 magnetization Broyden mixing: rms(total) = 0.43521E-02 rms(broyden)= 0.43514E-02 rms(prec ) = 0.61009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8360 5.6688 2.7160 2.3037 1.7220 1.1087 1.1087 0.9398 0.9398 0.9263 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.88512226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92603472 PAW double counting = 5806.60257612 -5745.11440586 entropy T*S EENTRO = 0.01405385 eigenvalues EBANDS = -565.15113749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77021465 eV energy without entropy = -90.78426850 energy(sigma->0) = -90.77489926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1055518E-02 (-0.3494955E-04) number of electron 49.9999934 magnetization augmentation part 2.0542499 magnetization Broyden mixing: rms(total) = 0.17533E-02 rms(broyden)= 0.17505E-02 rms(prec ) = 0.28709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9726 6.7882 3.1052 2.5361 1.9731 1.1551 1.1551 1.0597 1.0597 0.9133 0.9765 0.9765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.87079278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92141925 PAW double counting = 5804.92876177 -5743.43973174 entropy T*S EENTRO = 0.01399497 eigenvalues EBANDS = -565.16270791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77127017 eV energy without entropy = -90.78526514 energy(sigma->0) = -90.77593516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9214370E-03 (-0.1343585E-04) number of electron 49.9999934 magnetization augmentation part 2.0547336 magnetization Broyden mixing: rms(total) = 0.15410E-02 rms(broyden)= 0.15404E-02 rms(prec ) = 0.20436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9768 6.9223 3.4395 2.5499 2.1749 1.5510 1.1312 1.1312 0.9233 1.0209 1.0209 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.78280748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91457302 PAW double counting = 5803.40024988 -5741.91024935 entropy T*S EENTRO = 0.01400207 eigenvalues EBANDS = -565.24574601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77219160 eV energy without entropy = -90.78619368 energy(sigma->0) = -90.77685896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.3083182E-03 (-0.2722868E-05) number of electron 49.9999934 magnetization augmentation part 2.0548152 magnetization Broyden mixing: rms(total) = 0.11423E-02 rms(broyden)= 0.11421E-02 rms(prec ) = 0.14617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0609 7.4617 4.1326 2.6641 2.4725 1.7804 0.9870 0.9870 1.1561 1.1561 1.0553 1.0553 0.9417 0.9417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.75363083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91261803 PAW double counting = 5802.07531526 -5740.58475953 entropy T*S EENTRO = 0.01400625 eigenvalues EBANDS = -565.27383538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77249992 eV energy without entropy = -90.78650617 energy(sigma->0) = -90.77716867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.1398338E-03 (-0.2671566E-05) number of electron 49.9999934 magnetization augmentation part 2.0545865 magnetization Broyden mixing: rms(total) = 0.25476E-03 rms(broyden)= 0.25389E-03 rms(prec ) = 0.37183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0056 7.5383 4.2228 2.6574 2.3328 1.8578 0.9841 0.9841 1.1807 1.1807 1.1204 1.1204 0.9861 0.9861 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.75159910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91330467 PAW double counting = 5802.85220007 -5741.36204269 entropy T*S EENTRO = 0.01402146 eigenvalues EBANDS = -565.27631044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77263976 eV energy without entropy = -90.78666122 energy(sigma->0) = -90.77731358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2592466E-04 (-0.4577464E-06) number of electron 49.9999934 magnetization augmentation part 2.0545821 magnetization Broyden mixing: rms(total) = 0.15789E-03 rms(broyden)= 0.15770E-03 rms(prec ) = 0.23319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0528 7.8131 4.7158 2.6395 2.6395 2.0583 1.6609 0.9893 0.9893 1.1580 1.1580 1.0883 1.0883 0.9171 0.9382 0.9382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.75351160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91354795 PAW double counting = 5803.17210515 -5741.68197462 entropy T*S EENTRO = 0.01401994 eigenvalues EBANDS = -565.27463877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77266568 eV energy without entropy = -90.78668562 energy(sigma->0) = -90.77733899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.2417040E-04 (-0.3256407E-06) number of electron 49.9999934 magnetization augmentation part 2.0545764 magnetization Broyden mixing: rms(total) = 0.22493E-03 rms(broyden)= 0.22489E-03 rms(prec ) = 0.28315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0077 7.8868 4.7748 2.7107 2.7107 1.8062 1.8062 1.1864 1.1864 0.9704 0.9704 1.1446 1.1446 0.9201 0.9201 0.9924 0.9924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.75527510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91362705 PAW double counting = 5803.09377412 -5741.60373605 entropy T*S EENTRO = 0.01402048 eigenvalues EBANDS = -565.27288661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77268985 eV energy without entropy = -90.78671033 energy(sigma->0) = -90.77736334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3229685E-05 (-0.5470255E-07) number of electron 49.9999934 magnetization augmentation part 2.0545764 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.20263507 -Hartree energ DENC = -3103.75668968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91363910 PAW double counting = 5803.03268321 -5741.54266604 entropy T*S EENTRO = 0.01401977 eigenvalues EBANDS = -565.27146571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77269308 eV energy without entropy = -90.78671285 energy(sigma->0) = -90.77736634 -------------------------------------------------------------------------------------------------------- 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 -79.6442 2 -79.6121 3 -79.6999 4 -79.6686 5 -93.1039 6 -93.0365 7 -93.2379 8 -93.2763 9 -39.5869 10 -39.5901 11 -39.6606 12 -39.6029 13 -39.8444 14 -39.7472 15 -40.6447 16 -39.7033 17 -39.6654 18 -40.7851 E-fermi : -5.6462 XC(G=0): -2.5647 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2737 2.00000 2 -23.7485 2.00000 3 -23.7076 2.00000 4 -23.1686 2.00000 5 -14.2340 2.00000 6 -13.1805 2.00000 7 -12.8458 2.00000 8 -11.0695 2.00000 9 -10.6967 2.00000 10 -9.7312 2.00000 11 -9.5847 2.00000 12 -9.2788 2.00000 13 -9.1780 2.00000 14 -8.8293 2.00000 15 -8.6572 2.00000 16 -8.3856 2.00000 17 -8.1631 2.00000 18 -7.5467 2.00000 19 -7.4578 2.00000 20 -7.1686 2.00000 21 -7.0365 2.00000 22 -6.5313 2.00000 23 -6.2480 2.00018 24 -6.0922 2.00709 25 -5.8063 1.98038 26 0.1488 0.00000 27 0.2135 0.00000 28 0.3962 0.00000 29 0.6494 0.00000 30 0.8666 0.00000 31 1.3472 0.00000 32 1.4068 0.00000 33 1.4835 0.00000 34 1.5706 0.00000 35 1.6066 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2740 2.00000 2 -23.7490 2.00000 3 -23.7081 2.00000 4 -23.1691 2.00000 5 -14.2342 2.00000 6 -13.1808 2.00000 7 -12.8462 2.00000 8 -11.0701 2.00000 9 -10.6966 2.00000 10 -9.7297 2.00000 11 -9.5856 2.00000 12 -9.2822 2.00000 13 -9.1784 2.00000 14 -8.8296 2.00000 15 -8.6566 2.00000 16 -8.3862 2.00000 17 -8.1632 2.00000 18 -7.5477 2.00000 19 -7.4590 2.00000 20 -7.1693 2.00000 21 -7.0376 2.00000 22 -6.5326 2.00000 23 -6.2478 2.00018 24 -6.0922 2.00710 25 -5.8103 1.99022 26 0.1857 0.00000 27 0.3362 0.00000 28 0.3981 0.00000 29 0.7076 0.00000 30 0.8008 0.00000 31 1.1278 0.00000 32 1.3955 0.00000 33 1.4942 0.00000 34 1.5809 0.00000 35 1.7001 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-205.02943 -0.06958 0.01161 -0.49177 Local -1880.21032 -3568.41046 -516.27313 154.06677 144.51250 1041.42993 n-local 15.05129 13.49575 15.58495 0.62198 -0.53179 -0.14968 augment 7.29455 7.07918 7.99947 -0.02755 0.05922 0.63839 Kinetic 741.74816 735.20426 764.62632 -1.52144 1.11600 18.51538 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.1229868 0.5294438 -3.8752292 -1.5843395 0.3483332 0.9776848 in kB -8.2079333 0.8482628 -6.2088044 -2.5383928 0.5580916 1.5664244 external PRESSURE = -4.5228250 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 = -90.7726930812 eV energy without entropy= -90.7867128520 energy(sigma->0) = -90.77736634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.232 2.997 0.004 4.233 3 1.236 2.970 0.005 4.211 4 1.243 2.937 0.006 4.186 5 0.672 0.952 0.304 1.928 6 0.673 0.966 0.318 1.956 7 0.673 0.950 0.293 1.916 8 0.671 0.931 0.291 1.893 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.154 15 0.158 0.001 0.000 0.159 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.154 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.69 1.23 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.031 User time (sec): 158.295 System time (sec): 0.736 Elapsed time (sec): 159.507 Maximum memory used (kb): 886236. Average memory used (kb): N/A Minor page faults: 146526 Major page faults: 0 Voluntary context switches: 4606