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 06:28:54 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 0.458 0.266 0.491- 6 1.63 5 1.64 2 0.532 0.495 0.370- 6 1.64 8 1.65 3 0.306 0.350 0.700- 5 1.64 7 1.65 4 0.318 0.615 0.628- 18 0.97 7 1.66 5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.258 0.504 0.736- 14 1.48 13 1.50 3 1.65 4 1.66 8 0.563 0.656 0.362- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.340 0.106 0.650- 5 1.49 10 0.206 0.240 0.490- 5 1.50 11 0.641 0.271 0.321- 6 1.48 12 0.683 0.376 0.537- 6 1.49 13 0.109 0.512 0.735- 7 1.50 14 0.317 0.537 0.868- 7 1.48 15 0.436 0.724 0.326- 8 1.49 16 0.664 0.683 0.255- 8 1.49 17 0.613 0.709 0.492- 8 1.49 18 0.259 0.642 0.556- 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) 0.457659060 0.265847500 0.491108880 0.531885870 0.494550780 0.369724600 0.305817340 0.350367360 0.700121900 0.318312480 0.614682610 0.627991600 0.324333200 0.237715500 0.582175320 0.582617910 0.351334950 0.430207880 0.258198980 0.504273150 0.735981190 0.563464560 0.656337520 0.362033630 0.340187130 0.105647390 0.649528540 0.206048780 0.239676210 0.490366380 0.640801890 0.270546130 0.320754360 0.682658850 0.375970430 0.537184440 0.108581220 0.511612330 0.735346300 0.317203390 0.536719510 0.868331830 0.436290630 0.724174450 0.326108930 0.664283760 0.682804300 0.255476000 0.612978990 0.708644730 0.492360740 0.258762160 0.641613230 0.556255200 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) 0.45765906 0.26584750 0.49110888 0.53188587 0.49455078 0.36972460 0.30581734 0.35036736 0.70012190 0.31831248 0.61468261 0.62799160 0.32433320 0.23771550 0.58217532 0.58261791 0.35133495 0.43020788 0.25819898 0.50427315 0.73598119 0.56346456 0.65633752 0.36203363 0.34018713 0.10564739 0.64952854 0.20604878 0.23967621 0.49036638 0.64080189 0.27054613 0.32075436 0.68265885 0.37597043 0.53718444 0.10858122 0.51161233 0.73534630 0.31720339 0.53671951 0.86833183 0.43629063 0.72417445 0.32610893 0.66428376 0.68280430 0.25547600 0.61297899 0.70864473 0.49236074 0.25876216 0.64161323 0.55625520 position of ions in cartesian coordinates (Angst): 4.57659060 2.65847500 4.91108880 5.31885870 4.94550780 3.69724600 3.05817340 3.50367360 7.00121900 3.18312480 6.14682610 6.27991600 3.24333200 2.37715500 5.82175320 5.82617910 3.51334950 4.30207880 2.58198980 5.04273150 7.35981190 5.63464560 6.56337520 3.62033630 3.40187130 1.05647390 6.49528540 2.06048780 2.39676210 4.90366380 6.40801890 2.70546130 3.20754360 6.82658850 3.75970430 5.37184440 1.08581220 5.11612330 7.35346300 3.17203390 5.36719510 8.68331830 4.36290630 7.24174450 3.26108930 6.64283760 6.82804300 2.55476000 6.12978990 7.08644730 4.92360740 2.58762160 6.41613230 5.56255200 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3638260E+03 (-0.1432571E+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 = 859.42541261 -Hartree energ DENC = -2653.82063865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80823363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00553920 eigenvalues EBANDS = -274.31731641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.82604837 eV energy without entropy = 363.82050918 energy(sigma->0) = 363.82420197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3639566E+03 (-0.3541654E+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 = 859.42541261 -Hartree energ DENC = -2653.82063865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80823363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00162291 eigenvalues EBANDS = -638.26995408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.13050558 eV energy without entropy = -0.13212849 energy(sigma->0) = -0.13104655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9590141E+02 (-0.9558976E+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 = 859.42541261 -Hartree energ DENC = -2653.82063865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80823363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02246666 eigenvalues EBANDS = -734.19220781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03191557 eV energy without entropy = -96.05438223 energy(sigma->0) = -96.03940446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4254149E+01 (-0.4242782E+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 = 859.42541261 -Hartree energ DENC = -2653.82063865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80823363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02634010 eigenvalues EBANDS = -738.45022982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28606413 eV energy without entropy = -100.31240424 energy(sigma->0) = -100.29484417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8378396E-01 (-0.8374961E-01) number of electron 50.0000019 magnetization augmentation part 2.6712074 magnetization Broyden mixing: rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01 rms(prec ) = 0.27360E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2653.82063865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80823363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02600996 eigenvalues EBANDS = -738.53368364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36984809 eV energy without entropy = -100.39585805 energy(sigma->0) = -100.37851808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8639302E+01 (-0.3105437E+01) number of electron 50.0000015 magnetization augmentation part 2.1083807 magnetization Broyden mixing: rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01 rms(prec ) = 0.13071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2757.24745122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57223762 PAW double counting = 3107.75983716 -3046.17398027 entropy T*S EENTRO = 0.02590743 eigenvalues EBANDS = -631.72766039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73054587 eV energy without entropy = -91.75645329 energy(sigma->0) = -91.73918168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8455477E+00 (-0.1803225E+00) number of electron 50.0000015 magnetization augmentation part 2.0220650 magnetization Broyden mixing: rms(total) = 0.48428E+00 rms(broyden)= 0.48422E+00 rms(prec ) = 0.59294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 1.1334 1.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2783.79043131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67587840 PAW double counting = 4737.71900991 -4676.24232179 entropy T*S EENTRO = 0.02388895 eigenvalues EBANDS = -606.33158610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88499812 eV energy without entropy = -90.90888708 energy(sigma->0) = -90.89296111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3955140E+00 (-0.5660912E-01) number of electron 50.0000015 magnetization augmentation part 2.0445628 magnetization Broyden mixing: rms(total) = 0.16903E+00 rms(broyden)= 0.16901E+00 rms(prec ) = 0.23294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.1926 1.1019 1.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2799.17689608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93094653 PAW double counting = 5454.91365777 -5393.44130208 entropy T*S EENTRO = 0.02308200 eigenvalues EBANDS = -591.79953606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48948411 eV energy without entropy = -90.51256611 energy(sigma->0) = -90.49717811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9413362E-01 (-0.1329872E-01) number of electron 50.0000015 magnetization augmentation part 2.0481416 magnetization Broyden mixing: rms(total) = 0.43828E-01 rms(broyden)= 0.43807E-01 rms(prec ) = 0.90011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 2.3915 1.1077 1.1077 1.4841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2815.44157378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96682223 PAW double counting = 5758.91903169 -5697.50139715 entropy T*S EENTRO = 0.02206406 eigenvalues EBANDS = -576.42086133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39535049 eV energy without entropy = -90.41741455 energy(sigma->0) = -90.40270517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7599848E-02 (-0.5246899E-02) number of electron 50.0000015 magnetization augmentation part 2.0373406 magnetization Broyden mixing: rms(total) = 0.34589E-01 rms(broyden)= 0.34573E-01 rms(prec ) = 0.59124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 2.1922 2.1922 0.9187 1.1219 1.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2824.42729117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34696886 PAW double counting = 5798.84486230 -5737.44191368 entropy T*S EENTRO = 0.02079606 eigenvalues EBANDS = -567.79173682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38775064 eV energy without entropy = -90.40854670 energy(sigma->0) = -90.39468266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4042593E-02 (-0.8984957E-03) number of electron 50.0000015 magnetization augmentation part 2.0409681 magnetization Broyden mixing: rms(total) = 0.12346E-01 rms(broyden)= 0.12342E-01 rms(prec ) = 0.34140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 2.6573 2.0859 1.0650 1.0650 1.1773 1.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2825.14253498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27403058 PAW double counting = 5740.37802973 -5678.93928239 entropy T*S EENTRO = 0.02091595 eigenvalues EBANDS = -567.04351594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39179323 eV energy without entropy = -90.41270919 energy(sigma->0) = -90.39876522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3441376E-02 (-0.6620503E-03) number of electron 50.0000015 magnetization augmentation part 2.0435008 magnetization Broyden mixing: rms(total) = 0.13537E-01 rms(broyden)= 0.13531E-01 rms(prec ) = 0.24706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 2.7211 2.7211 1.1753 1.1753 0.9731 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2828.08804371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36452137 PAW double counting = 5742.49402177 -5681.04410787 entropy T*S EENTRO = 0.02056812 eigenvalues EBANDS = -564.20275810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39523461 eV energy without entropy = -90.41580273 energy(sigma->0) = -90.40209065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 917 total energy-change (2. order) :-0.3564169E-02 (-0.1979808E-03) number of electron 50.0000015 magnetization augmentation part 2.0420880 magnetization Broyden mixing: rms(total) = 0.88359E-02 rms(broyden)= 0.88336E-02 rms(prec ) = 0.15536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 3.3850 2.4318 2.0828 0.9367 1.0857 1.0857 1.0666 1.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2829.22578390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35716190 PAW double counting = 5725.01561744 -5663.56044260 entropy T*S EENTRO = 0.01998243 eigenvalues EBANDS = -563.06589785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39879878 eV energy without entropy = -90.41878121 energy(sigma->0) = -90.40545959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3288744E-02 (-0.1370236E-03) number of electron 50.0000015 magnetization augmentation part 2.0407394 magnetization Broyden mixing: rms(total) = 0.68747E-02 rms(broyden)= 0.68727E-02 rms(prec ) = 0.10235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7145 4.3609 2.4144 2.4144 1.1611 1.1611 1.0830 0.9082 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.61585164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40064102 PAW double counting = 5740.66809809 -5679.21321402 entropy T*S EENTRO = 0.01960741 eigenvalues EBANDS = -561.72193218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40208752 eV energy without entropy = -90.42169493 energy(sigma->0) = -90.40862333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2107090E-02 (-0.3002686E-04) number of electron 50.0000015 magnetization augmentation part 2.0405764 magnetization Broyden mixing: rms(total) = 0.40617E-02 rms(broyden)= 0.40613E-02 rms(prec ) = 0.63526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8244 5.3707 2.6643 2.3643 1.4823 1.0750 1.0750 1.1272 1.1272 0.9375 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2831.00034758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40476129 PAW double counting = 5738.46958811 -5677.01597156 entropy T*S EENTRO = 0.01956885 eigenvalues EBANDS = -561.34235753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40419461 eV energy without entropy = -90.42376346 energy(sigma->0) = -90.41071756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1790565E-02 (-0.7584612E-04) number of electron 50.0000015 magnetization augmentation part 2.0422371 magnetization Broyden mixing: rms(total) = 0.36905E-02 rms(broyden)= 0.36868E-02 rms(prec ) = 0.50670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8320 5.9113 2.7808 2.4335 1.7106 1.0626 1.0626 1.1652 1.1652 1.0552 0.9024 0.9024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.93287624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38957864 PAW double counting = 5733.85327157 -5672.39725285 entropy T*S EENTRO = 0.01968160 eigenvalues EBANDS = -561.39895171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40598518 eV energy without entropy = -90.42566678 energy(sigma->0) = -90.41254571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.5608514E-03 (-0.1129979E-04) number of electron 50.0000015 magnetization augmentation part 2.0417829 magnetization Broyden mixing: rms(total) = 0.21598E-02 rms(broyden)= 0.21595E-02 rms(prec ) = 0.28733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8147 6.0443 2.7796 2.4445 1.5598 1.5598 1.1080 1.1080 1.1876 1.1876 1.0305 0.8832 0.8832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.99973651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39151086 PAW double counting = 5736.43924507 -5674.98476764 entropy T*S EENTRO = 0.01958599 eigenvalues EBANDS = -561.33294761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40654603 eV energy without entropy = -90.42613202 energy(sigma->0) = -90.41307469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.4663043E-03 (-0.1968707E-04) number of electron 50.0000015 magnetization augmentation part 2.0412642 magnetization Broyden mixing: rms(total) = 0.14530E-02 rms(broyden)= 0.14506E-02 rms(prec ) = 0.19470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 6.9874 3.6748 2.5673 2.1640 1.1013 1.1013 1.3044 1.1401 1.1401 0.9273 0.9786 0.9779 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.99388752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39032976 PAW double counting = 5738.38981016 -5676.93542329 entropy T*S EENTRO = 0.01947169 eigenvalues EBANDS = -561.33787694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40701233 eV energy without entropy = -90.42648402 energy(sigma->0) = -90.41350290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1435896E-03 (-0.1830825E-05) number of electron 50.0000015 magnetization augmentation part 2.0413480 magnetization Broyden mixing: rms(total) = 0.90296E-03 rms(broyden)= 0.90291E-03 rms(prec ) = 0.11858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9203 7.1372 3.8843 2.4798 2.3506 1.6292 1.1483 1.1483 1.0880 1.0880 1.1095 1.1095 0.9677 0.9027 0.8412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.97121364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38869399 PAW double counting = 5738.11977248 -5676.66531957 entropy T*S EENTRO = 0.01950582 eigenvalues EBANDS = -561.35915881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40715592 eV energy without entropy = -90.42666174 energy(sigma->0) = -90.41365786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.7682787E-04 (-0.2850618E-05) number of electron 50.0000015 magnetization augmentation part 2.0415069 magnetization Broyden mixing: rms(total) = 0.29718E-03 rms(broyden)= 0.29543E-03 rms(prec ) = 0.43143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9541 7.5135 4.2757 2.5706 2.5706 1.1353 1.1353 1.6250 1.0715 1.0715 1.3628 1.1306 1.1306 0.9597 0.8797 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.95675197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38793561 PAW double counting = 5737.45992591 -5676.00519930 entropy T*S EENTRO = 0.01953953 eigenvalues EBANDS = -561.37324633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40723275 eV energy without entropy = -90.42677228 energy(sigma->0) = -90.41374593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4470728E-04 (-0.4013883E-06) number of electron 50.0000015 magnetization augmentation part 2.0414829 magnetization Broyden mixing: rms(total) = 0.17800E-03 rms(broyden)= 0.17795E-03 rms(prec ) = 0.24697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9927 7.8163 4.6690 2.8207 2.3411 2.2146 1.6510 1.1359 1.1359 1.0772 1.0772 1.1242 1.1242 0.9782 0.9782 0.8701 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.95092531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38791498 PAW double counting = 5737.27015864 -5675.81547859 entropy T*S EENTRO = 0.01951866 eigenvalues EBANDS = -561.37902965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40727746 eV energy without entropy = -90.42679612 energy(sigma->0) = -90.41378368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1569347E-04 (-0.2755274E-06) number of electron 50.0000015 magnetization augmentation part 2.0414733 magnetization Broyden mixing: rms(total) = 0.85950E-04 rms(broyden)= 0.85792E-04 rms(prec ) = 0.12385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9496 7.8004 4.9182 2.8867 2.3528 2.2181 1.1140 1.1140 1.4361 1.0729 1.0729 1.1874 1.1874 1.1042 0.9343 0.9343 0.9139 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.95358273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38817038 PAW double counting = 5737.22134174 -5675.76662604 entropy T*S EENTRO = 0.01950740 eigenvalues EBANDS = -561.37666770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40729315 eV energy without entropy = -90.42680055 energy(sigma->0) = -90.41379562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3221452E-05 (-0.5456386E-07) number of electron 50.0000015 magnetization augmentation part 2.0414733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.42541261 -Hartree energ DENC = -2830.95295055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38814230 PAW double counting = 5737.23117462 -5675.77645409 entropy T*S EENTRO = 0.01951043 eigenvalues EBANDS = -561.37728289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40729637 eV energy without entropy = -90.42680680 energy(sigma->0) = -90.41379985 -------------------------------------------------------------------------------------------------------- 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 -79.6702 2 -79.6084 3 -79.6057 4 -79.7052 5 -93.0883 6 -93.0172 7 -93.0146 8 -92.6682 9 -39.5868 10 -39.5684 11 -39.5751 12 -39.5996 13 -39.6291 14 -39.6173 15 -39.6731 16 -39.6255 17 -39.6248 18 -44.0489 E-fermi : -5.7514 XC(G=0): -2.6687 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2362 2.00000 2 -23.9950 2.00000 3 -23.6314 2.00000 4 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-.224E+02 0.735E+01 -.644E+01 -.187E-02 0.763E-03 0.780E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57659 2.65847 4.91109 -0.117160 -0.051401 0.078596 5.31886 4.94551 3.69725 0.009785 0.039517 -0.036540 3.05817 3.50367 7.00122 -0.057070 0.153810 -0.008190 3.18312 6.14683 6.27992 -0.039124 0.014768 -0.014580 3.24333 2.37716 5.82175 -0.049498 -0.070166 -0.050501 5.82618 3.51335 4.30208 0.058082 -0.072861 0.019122 2.58199 5.04273 7.35981 -0.015569 -0.130639 0.074858 5.63465 6.56338 3.62034 -0.087714 0.004684 -0.004958 3.40187 1.05647 6.49529 0.000398 0.087868 -0.064305 2.06049 2.39676 4.90366 0.066781 0.001864 0.083245 6.40802 2.70546 3.20754 0.036901 -0.057723 -0.116866 6.82659 3.75970 5.37184 0.065390 0.033241 0.114442 1.08581 5.11612 7.35346 0.090630 -0.040703 0.004894 3.17203 5.36720 8.68332 -0.021232 0.000189 -0.043232 4.36291 7.24174 3.26109 -0.085952 0.075842 -0.017537 6.64284 6.82804 2.55476 0.047265 0.005420 -0.019871 6.12979 7.08645 4.92361 0.054009 -0.015179 0.032343 2.58762 6.41613 5.56255 0.044078 0.021468 -0.030920 ----------------------------------------------------------------------------------- total drift: 0.008506 -0.016456 0.018963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4072963728 eV energy without entropy= -90.4268068039 energy(sigma->0) = -90.41379985 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.222 2 1.235 2.974 0.005 4.214 3 1.237 2.971 0.005 4.213 4 1.246 2.943 0.011 4.199 5 0.669 0.953 0.308 1.931 6 0.670 0.967 0.317 1.954 7 0.674 0.957 0.295 1.927 8 0.688 0.981 0.203 1.872 9 0.152 0.001 0.000 0.152 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 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.565 User time (sec): 160.701 System time (sec): 0.864 Elapsed time (sec): 161.743 Maximum memory used (kb): 887668. Average memory used (kb): N/A Minor page faults: 177367 Major page faults: 0 Voluntary context switches: 4188