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 02:35:29 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 0.471 0.222 0.490- 5 1.64 6 1.64 2 0.571 0.460 0.403- 6 1.64 8 1.65 3 0.324 0.350 0.679- 7 1.65 5 1.65 4 0.374 0.580 0.544- 8 1.64 7 1.65 5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.305 0.446- 11 1.49 12 1.50 2 1.64 1 1.64 7 0.301 0.513 0.675- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.509 0.604 0.453- 16 1.48 17 1.49 4 1.64 2 1.65 9 0.328 0.098 0.660- 5 1.48 10 0.216 0.226 0.482- 5 1.49 11 0.662 0.236 0.327- 6 1.49 12 0.702 0.310 0.561- 6 1.50 13 0.155 0.542 0.664- 7 1.49 14 0.359 0.569 0.801- 7 1.49 15 0.331 0.866 0.431- 18 0.75 16 0.471 0.678 0.331- 8 1.48 17 0.609 0.678 0.535- 8 1.49 18 0.290 0.817 0.471- 15 0.75 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) 0.470923320 0.221603920 0.490394040 0.570544810 0.459564580 0.403363280 0.324411390 0.349856050 0.679272630 0.373713890 0.579817910 0.543818150 0.331172440 0.220501030 0.576899600 0.605767050 0.304822600 0.446232860 0.300509370 0.512688120 0.675497030 0.508895600 0.603837980 0.453340890 0.328333870 0.097613910 0.659545550 0.216303480 0.226183320 0.482337880 0.662357710 0.236172880 0.327047160 0.702103740 0.309917170 0.560519330 0.155050970 0.542015060 0.663716820 0.358536070 0.568794650 0.800574870 0.331307910 0.865761950 0.431177930 0.471166950 0.677915860 0.330896470 0.608865760 0.678401250 0.535383000 0.290121850 0.817049720 0.471040440 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) 0.47092332 0.22160392 0.49039404 0.57054481 0.45956458 0.40336328 0.32441139 0.34985605 0.67927263 0.37371389 0.57981791 0.54381815 0.33117244 0.22050103 0.57689960 0.60576705 0.30482260 0.44623286 0.30050937 0.51268812 0.67549703 0.50889560 0.60383798 0.45334089 0.32833387 0.09761391 0.65954555 0.21630348 0.22618332 0.48233788 0.66235771 0.23617288 0.32704716 0.70210374 0.30991717 0.56051933 0.15505097 0.54201506 0.66371682 0.35853607 0.56879465 0.80057487 0.33130791 0.86576195 0.43117793 0.47116695 0.67791586 0.33089647 0.60886576 0.67840125 0.53538300 0.29012185 0.81704972 0.47104044 position of ions in cartesian coordinates (Angst): 4.70923320 2.21603920 4.90394040 5.70544810 4.59564580 4.03363280 3.24411390 3.49856050 6.79272630 3.73713890 5.79817910 5.43818150 3.31172440 2.20501030 5.76899600 6.05767050 3.04822600 4.46232860 3.00509370 5.12688120 6.75497030 5.08895600 6.03837980 4.53340890 3.28333870 0.97613910 6.59545550 2.16303480 2.26183320 4.82337880 6.62357710 2.36172880 3.27047160 7.02103740 3.09917170 5.60519330 1.55050970 5.42015060 6.63716820 3.58536070 5.68794650 8.00574870 3.31307910 8.65761950 4.31177930 4.71166950 6.77915860 3.30896470 6.08865760 6.78401250 5.35383000 2.90121850 8.17049720 4.71040440 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1339 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3744557E+03 (-0.1427671E+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 = 1077.51875125 -Hartree energ DENC = -2869.61476122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08689582 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00601232 eigenvalues EBANDS = -266.26598302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.45573314 eV energy without entropy = 374.44972081 energy(sigma->0) = 374.45372903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3705041E+03 (-0.3567511E+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 = 1077.51875125 -Hartree energ DENC = -2869.61476122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08689582 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00527988 eigenvalues EBANDS = -636.76939336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.95159036 eV energy without entropy = 3.94631047 energy(sigma->0) = 3.94983039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1006251E+03 (-0.1002788E+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 = 1077.51875125 -Hartree energ DENC = -2869.61476122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08689582 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01559920 eigenvalues EBANDS = -737.40481712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67351408 eV energy without entropy = -96.68911328 energy(sigma->0) = -96.67871382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4482650E+01 (-0.4471368E+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 = 1077.51875125 -Hartree energ DENC = -2869.61476122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08689582 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01934591 eigenvalues EBANDS = -741.89121429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15616454 eV energy without entropy = -101.17551045 energy(sigma->0) = -101.16261318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8937132E-01 (-0.8933409E-01) number of electron 50.0000170 magnetization augmentation part 2.6966234 magnetization Broyden mixing: rms(total) = 0.22624E+01 rms(broyden)= 0.22615E+01 rms(prec ) = 0.27655E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -2869.61476122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08689582 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01896081 eigenvalues EBANDS = -741.98020050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24553586 eV energy without entropy = -101.26449667 energy(sigma->0) = -101.25185613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8619423E+01 (-0.3082970E+01) number of electron 50.0000146 magnetization augmentation part 2.1271599 magnetization Broyden mixing: rms(total) = 0.11841E+01 rms(broyden)= 0.11838E+01 rms(prec ) = 0.13165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -2971.26586425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89834404 PAW double counting = 3147.16557196 -3085.54757784 entropy T*S EENTRO = 0.01933931 eigenvalues EBANDS = -637.04982893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62611327 eV energy without entropy = -92.64545258 energy(sigma->0) = -92.63255971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8601808E+00 (-0.1700783E+00) number of electron 50.0000144 magnetization augmentation part 2.0417014 magnetization Broyden mixing: rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00 rms(prec ) = 0.58373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.1157 1.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -2997.46657715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05839140 PAW double counting = 4845.07839950 -4783.58059966 entropy T*S EENTRO = 0.01664061 eigenvalues EBANDS = -612.02608962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76593248 eV energy without entropy = -91.78257309 energy(sigma->0) = -91.77147935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3771987E+00 (-0.5572427E-01) number of electron 50.0000144 magnetization augmentation part 2.0611723 magnetization Broyden mixing: rms(total) = 0.16161E+00 rms(broyden)= 0.16159E+00 rms(prec ) = 0.22081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.1913 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3013.09804002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35973000 PAW double counting = 5609.12520687 -5547.63660399 entropy T*S EENTRO = 0.01482328 eigenvalues EBANDS = -597.30775238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38873381 eV energy without entropy = -91.40355708 energy(sigma->0) = -91.39367490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8130805E-01 (-0.1303327E-01) number of electron 50.0000144 magnetization augmentation part 2.0631231 magnetization Broyden mixing: rms(total) = 0.42324E-01 rms(broyden)= 0.42303E-01 rms(prec ) = 0.85418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 2.4540 1.0964 1.0964 1.7096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3028.82792301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35709570 PAW double counting = 5905.81414777 -5844.37889100 entropy T*S EENTRO = 0.01465187 eigenvalues EBANDS = -582.44040952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30742575 eV energy without entropy = -91.32207762 energy(sigma->0) = -91.31230971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8752600E-02 (-0.4555471E-02) number of electron 50.0000143 magnetization augmentation part 2.0525175 magnetization Broyden mixing: rms(total) = 0.30302E-01 rms(broyden)= 0.30290E-01 rms(prec ) = 0.52980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6568 2.5031 2.5031 0.9534 1.1622 1.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3038.85437170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75284421 PAW double counting = 5919.56031561 -5858.14050420 entropy T*S EENTRO = 0.01499442 eigenvalues EBANDS = -572.78585394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29867315 eV energy without entropy = -91.31366757 energy(sigma->0) = -91.30367129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4745779E-02 (-0.1348624E-02) number of electron 50.0000144 magnetization augmentation part 2.0599470 magnetization Broyden mixing: rms(total) = 0.15138E-01 rms(broyden)= 0.15130E-01 rms(prec ) = 0.29996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 2.7876 1.9607 1.9607 0.9527 1.1596 1.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3040.02569225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65194298 PAW double counting = 5833.38205884 -5771.91443033 entropy T*S EENTRO = 0.01492651 eigenvalues EBANDS = -571.56612713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30341893 eV energy without entropy = -91.31834545 energy(sigma->0) = -91.30839444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2906166E-02 (-0.2883770E-03) number of electron 50.0000144 magnetization augmentation part 2.0601055 magnetization Broyden mixing: rms(total) = 0.10768E-01 rms(broyden)= 0.10767E-01 rms(prec ) = 0.19149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7723 3.5865 2.5380 2.0261 1.1426 1.1426 0.9852 0.9852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3042.94184337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75544738 PAW double counting = 5856.19009381 -5794.72097128 entropy T*S EENTRO = 0.01484463 eigenvalues EBANDS = -568.75779872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30632510 eV energy without entropy = -91.32116973 energy(sigma->0) = -91.31127331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3376527E-02 (-0.1333432E-03) number of electron 50.0000144 magnetization augmentation part 2.0581449 magnetization Broyden mixing: rms(total) = 0.48781E-02 rms(broyden)= 0.48757E-02 rms(prec ) = 0.94066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8015 4.0031 2.4851 2.1172 0.9370 1.3290 1.1467 1.1971 1.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3044.51666546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76898337 PAW double counting = 5853.76716284 -5792.29783512 entropy T*S EENTRO = 0.01488268 eigenvalues EBANDS = -567.20013238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30970162 eV energy without entropy = -91.32458430 energy(sigma->0) = -91.31466252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3510075E-02 (-0.8906666E-04) number of electron 50.0000144 magnetization augmentation part 2.0576762 magnetization Broyden mixing: rms(total) = 0.39087E-02 rms(broyden)= 0.39061E-02 rms(prec ) = 0.62334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8935 5.3584 2.6306 2.3740 1.5035 0.9029 1.0720 1.0720 1.0641 1.0641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.13914903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77440925 PAW double counting = 5860.10581265 -5798.63807588 entropy T*S EENTRO = 0.01496285 eigenvalues EBANDS = -566.58507399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31321170 eV energy without entropy = -91.32817455 energy(sigma->0) = -91.31819932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1248442E-02 (-0.2448820E-04) number of electron 50.0000143 magnetization augmentation part 2.0567266 magnetization Broyden mixing: rms(total) = 0.42035E-02 rms(broyden)= 0.42026E-02 rms(prec ) = 0.57021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8892 5.8119 2.7250 2.2650 1.8297 1.1111 1.1111 0.9319 0.9319 1.0874 1.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.44975656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78519366 PAW double counting = 5864.99501058 -5803.52996116 entropy T*S EENTRO = 0.01493446 eigenvalues EBANDS = -566.28378356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31446014 eV energy without entropy = -91.32939460 energy(sigma->0) = -91.31943829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1146841E-02 (-0.3508073E-04) number of electron 50.0000144 magnetization augmentation part 2.0577046 magnetization Broyden mixing: rms(total) = 0.17488E-02 rms(broyden)= 0.17457E-02 rms(prec ) = 0.27236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9848 6.8278 3.1329 2.5447 1.9242 1.1637 1.1637 1.1929 0.9903 0.9392 0.9767 0.9767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.29888368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77172324 PAW double counting = 5857.93618255 -5796.46829063 entropy T*S EENTRO = 0.01488800 eigenvalues EBANDS = -566.42512890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31560698 eV energy without entropy = -91.33049498 energy(sigma->0) = -91.32056965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.6028309E-03 (-0.8089125E-05) number of electron 50.0000144 magnetization augmentation part 2.0580689 magnetization Broyden mixing: rms(total) = 0.15901E-02 rms(broyden)= 0.15897E-02 rms(prec ) = 0.20807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9363 6.9055 3.2145 2.5247 2.1037 1.4285 1.1400 1.1400 0.9156 0.9603 0.9603 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.26778170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76885988 PAW double counting = 5857.78453903 -5796.31640593 entropy T*S EENTRO = 0.01489884 eigenvalues EBANDS = -566.45422238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31620981 eV energy without entropy = -91.33110865 energy(sigma->0) = -91.32117609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2340713E-03 (-0.4196613E-05) number of electron 50.0000144 magnetization augmentation part 2.0581202 magnetization Broyden mixing: rms(total) = 0.12095E-02 rms(broyden)= 0.12090E-02 rms(prec ) = 0.15216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9954 7.1684 3.8756 2.5447 2.4143 1.7926 1.1329 1.1329 1.0563 1.0563 0.9259 0.9259 0.9574 0.9574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.22622214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76624858 PAW double counting = 5856.90931511 -5795.44082963 entropy T*S EENTRO = 0.01491114 eigenvalues EBANDS = -566.49376938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31644389 eV energy without entropy = -91.33135502 energy(sigma->0) = -91.32141426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1425772E-03 (-0.2073735E-05) number of electron 50.0000144 magnetization augmentation part 2.0578763 magnetization Broyden mixing: rms(total) = 0.53810E-03 rms(broyden)= 0.53784E-03 rms(prec ) = 0.69580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0031 7.5757 4.2896 2.7106 2.3649 1.8645 0.9737 0.9737 1.1591 1.1591 1.0444 1.0444 0.9444 0.9694 0.9694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.24315772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76770853 PAW double counting = 5858.03512806 -5796.56716882 entropy T*S EENTRO = 0.01491439 eigenvalues EBANDS = -566.47791335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31658646 eV energy without entropy = -91.33150085 energy(sigma->0) = -91.32155793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3615093E-04 (-0.7042556E-06) number of electron 50.0000144 magnetization augmentation part 2.0577305 magnetization Broyden mixing: rms(total) = 0.25143E-03 rms(broyden)= 0.25113E-03 rms(prec ) = 0.34717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0035 7.6783 4.5168 2.5525 2.5525 1.9056 1.5371 1.0043 1.0043 1.1320 1.1320 0.9412 1.0289 1.0289 1.0191 1.0191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.25257704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76852311 PAW double counting = 5858.46952353 -5797.00176519 entropy T*S EENTRO = 0.01491048 eigenvalues EBANDS = -566.46913995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31662261 eV energy without entropy = -91.33153310 energy(sigma->0) = -91.32159277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.2807313E-04 (-0.4692948E-06) number of electron 50.0000144 magnetization augmentation part 2.0577314 magnetization Broyden mixing: rms(total) = 0.13148E-03 rms(broyden)= 0.13123E-03 rms(prec ) = 0.17706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0269 7.8979 4.8420 2.8035 2.8035 2.0515 1.9285 0.9937 0.9937 1.1286 1.1286 1.0504 1.0504 0.9210 0.9210 0.9585 0.9585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.24518374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76822665 PAW double counting = 5858.25304154 -5796.78522110 entropy T*S EENTRO = 0.01490705 eigenvalues EBANDS = -566.47632353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31665069 eV energy without entropy = -91.33155773 energy(sigma->0) = -91.32161970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7521929E-05 (-0.1778801E-06) number of electron 50.0000144 magnetization augmentation part 2.0577314 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.51875125 -Hartree energ DENC = -3045.24477092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76820998 PAW double counting = 5858.18905995 -5796.72120701 entropy T*S EENTRO = 0.01490678 eigenvalues EBANDS = -566.47675944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31665821 eV energy without entropy = -91.33156498 energy(sigma->0) = -91.32162713 -------------------------------------------------------------------------------------------------------- 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 -79.7107 2 -79.6862 3 -79.7306 4 -79.7414 5 -93.1553 6 -93.1435 7 -93.1884 8 -93.1482 9 -39.7117 10 -39.6858 11 -39.6685 12 -39.6248 13 -39.7013 14 -39.7177 15 -40.3732 16 -39.6731 17 -39.6926 18 -40.3946 E-fermi : -5.7348 XC(G=0): -2.5952 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3120 2.00000 2 -23.7915 2.00000 3 -23.7808 2.00000 4 -23.2396 2.00000 5 -14.2707 2.00000 6 -13.1025 2.00000 7 -12.9812 2.00000 8 -11.0499 2.00000 9 -10.2979 2.00000 10 -9.6759 2.00000 11 -9.4964 2.00000 12 -9.2203 2.00000 13 -9.1433 2.00000 14 -8.9257 2.00000 15 -8.7537 2.00000 16 -8.4938 2.00000 17 -8.0937 2.00000 18 -7.6764 2.00000 19 -7.6492 2.00000 20 -7.1647 2.00000 21 -6.9612 2.00000 22 -6.8408 2.00000 23 -6.2211 2.00313 24 -6.1838 2.00670 25 -5.8977 1.98732 26 0.1773 0.00000 27 0.3743 0.00000 28 0.4757 0.00000 29 0.5761 0.00000 30 0.7652 0.00000 31 1.2925 0.00000 32 1.4118 0.00000 33 1.4962 0.00000 34 1.5547 0.00000 35 1.7456 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3125 2.00000 2 -23.7919 2.00000 3 -23.7812 2.00000 4 -23.2401 2.00000 5 -14.2709 2.00000 6 -13.1030 2.00000 7 -12.9814 2.00000 8 -11.0505 2.00000 9 -10.2963 2.00000 10 -9.6780 2.00000 11 -9.4964 2.00000 12 -9.2207 2.00000 13 -9.1445 2.00000 14 -8.9262 2.00000 15 -8.7539 2.00000 16 -8.4943 2.00000 17 -8.0944 2.00000 18 -7.6772 2.00000 19 -7.6501 2.00000 20 -7.1658 2.00000 21 -6.9620 2.00000 22 -6.8419 2.00000 23 -6.2203 2.00318 24 -6.1820 2.00694 25 -5.9044 2.00261 26 0.2810 0.00000 27 0.3561 0.00000 28 0.5569 0.00000 29 0.6543 0.00000 30 0.7432 0.00000 31 0.9679 0.00000 32 1.3562 0.00000 33 1.5276 0.00000 34 1.6388 0.00000 35 1.7022 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.333E+02 0.185E+03 0.645E+02 0.344E+02 -.201E+03 -.729E+02 -.108E+01 0.161E+02 0.848E+01 0.182E-03 -.115E-03 0.796E-04 -.132E+03 -.460E+02 0.162E+03 0.137E+03 0.482E+02 -.180E+03 -.490E+01 -.211E+01 0.186E+02 0.143E-03 0.224E-03 -.413E-03 0.765E+02 0.648E+02 -.195E+03 -.731E+02 -.717E+02 0.215E+03 -.344E+01 0.685E+01 -.205E+02 -.142E-03 0.737E-04 0.637E-03 0.907E+02 -.149E+03 0.124E+02 -.103E+03 0.157E+03 -.203E+02 0.124E+02 -.839E+01 0.808E+01 0.230E-04 0.315E-03 0.100E-03 0.117E+03 0.139E+03 -.971E+01 -.120E+03 -.141E+03 0.952E+01 0.270E+01 0.235E+01 0.226E+00 -.726E-03 0.251E-03 0.794E-03 -.166E+03 0.808E+02 0.367E+02 0.170E+03 -.818E+02 -.366E+02 -.332E+01 0.953E+00 -.667E-01 0.550E-03 0.903E-03 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--------------------------------------------------- free energy TOTEN = -91.3166582087 eV energy without entropy= -91.3315649844 energy(sigma->0) = -91.32162713 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.974 0.005 4.214 2 1.236 2.972 0.005 4.213 3 1.239 2.966 0.005 4.210 4 1.235 2.974 0.005 4.214 5 0.673 0.956 0.303 1.931 6 0.671 0.953 0.305 1.929 7 0.673 0.953 0.302 1.928 8 0.673 0.954 0.304 1.931 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.71 1.23 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 157.256 User time (sec): 156.396 System time (sec): 0.860 Elapsed time (sec): 157.542 Maximum memory used (kb): 896840. Average memory used (kb): N/A Minor page faults: 126779 Major page faults: 0 Voluntary context switches: 4390