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 0.472 0.226 0.493- 6 1.64 5 1.64 2 0.592 0.457 0.416- 8 1.64 6 1.65 3 0.313 0.349 0.677- 5 1.65 7 1.65 4 0.375 0.569 0.536- 7 1.64 8 1.65 5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.331 0.097 0.661- 5 1.49 10 0.219 0.218 0.478- 5 1.49 11 0.664 0.231 0.328- 6 1.49 12 0.709 0.287 0.564- 6 1.49 13 0.157 0.552 0.660- 7 1.49 14 0.365 0.568 0.792- 7 1.49 15 0.312 0.905 0.472- 18 0.74 16 0.471 0.656 0.319- 8 1.49 17 0.602 0.686 0.528- 8 1.49 18 0.271 0.844 0.460- 15 0.74 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) 0.471756270 0.225889970 0.493017770 0.591865580 0.457173050 0.415752900 0.313484540 0.348625110 0.677240910 0.375267380 0.569408100 0.535833730 0.330258380 0.219141170 0.576590940 0.613054320 0.297757570 0.450822350 0.300301690 0.512857480 0.670494920 0.512400190 0.596964110 0.448885030 0.331396120 0.096656160 0.660649100 0.218679830 0.218180340 0.477661810 0.663516270 0.230830430 0.327958290 0.709392790 0.287350190 0.564207850 0.157203600 0.552287180 0.660135950 0.365210200 0.568458950 0.792483620 0.312021340 0.904557060 0.472402860 0.471280550 0.656100360 0.318865440 0.601920290 0.686416960 0.528372640 0.271076920 0.843863710 0.459681620 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) 0.47175627 0.22588997 0.49301777 0.59186558 0.45717305 0.41575290 0.31348454 0.34862511 0.67724091 0.37526738 0.56940810 0.53583373 0.33025838 0.21914117 0.57659094 0.61305432 0.29775757 0.45082235 0.30030169 0.51285748 0.67049492 0.51240019 0.59696411 0.44888503 0.33139612 0.09665616 0.66064910 0.21867983 0.21818034 0.47766181 0.66351627 0.23083043 0.32795829 0.70939279 0.28735019 0.56420785 0.15720360 0.55228718 0.66013595 0.36521020 0.56845895 0.79248362 0.31202134 0.90455706 0.47240286 0.47128055 0.65610036 0.31886544 0.60192029 0.68641696 0.52837264 0.27107692 0.84386371 0.45968162 position of ions in cartesian coordinates (Angst): 4.71756270 2.25889970 4.93017770 5.91865580 4.57173050 4.15752900 3.13484540 3.48625110 6.77240910 3.75267380 5.69408100 5.35833730 3.30258380 2.19141170 5.76590940 6.13054320 2.97757570 4.50822350 3.00301690 5.12857480 6.70494920 5.12400190 5.96964110 4.48885030 3.31396120 0.96656160 6.60649100 2.18679830 2.18180340 4.77661810 6.63516270 2.30830430 3.27958290 7.09392790 2.87350190 5.64207850 1.57203600 5.52287180 6.60135950 3.65210200 5.68458950 7.92483620 3.12021340 9.04557060 4.72402860 4.71280550 6.56100360 3.18865440 6.01920290 6.86416960 5.28372640 2.71076920 8.43863710 4.59681620 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4057 (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) : 0.3734637E+03 (-0.1427913E+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 = 1066.40950952 -Hartree energ DENC = -2858.27395031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02936586 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00756274 eigenvalues EBANDS = -267.43358205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.46372375 eV energy without entropy = 373.45616101 energy(sigma->0) = 373.46120284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3699542E+03 (-0.3575127E+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 = 1066.40950952 -Hartree energ DENC = -2858.27395031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02936586 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00254986 eigenvalues EBANDS = -637.38273905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.50955388 eV energy without entropy = 3.50700402 energy(sigma->0) = 3.50870392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002519E+03 (-0.9994106E+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 = 1066.40950952 -Hartree energ DENC = -2858.27395031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02936586 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01472713 eigenvalues EBANDS = -737.64680041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74233021 eV energy without entropy = -96.75705734 energy(sigma->0) = -96.74723925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4506878E+01 (-0.4493703E+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 = 1066.40950952 -Hartree energ DENC = -2858.27395031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02936586 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01733707 eigenvalues EBANDS = -742.15628882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24920869 eV energy without entropy = -101.26654576 energy(sigma->0) = -101.25498772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8765163E-01 (-0.8759800E-01) number of electron 49.9999917 magnetization augmentation part 2.7030130 magnetization Broyden mixing: rms(total) = 0.22674E+01 rms(broyden)= 0.22665E+01 rms(prec ) = 0.27716E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -2858.27395031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02936586 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01700686 eigenvalues EBANDS = -742.24361024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33686032 eV energy without entropy = -101.35386718 energy(sigma->0) = -101.34252928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8683590E+01 (-0.3106745E+01) number of electron 49.9999932 magnetization augmentation part 2.1332101 magnetization Broyden mixing: rms(total) = 0.11862E+01 rms(broyden)= 0.11859E+01 rms(prec ) = 0.13186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 1.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -2960.28304841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87512205 PAW double counting = 3149.88704880 -3088.27811535 entropy T*S EENTRO = 0.01927672 eigenvalues EBANDS = -636.91821523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65327072 eV energy without entropy = -92.67254744 energy(sigma->0) = -92.65969629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8633552E+00 (-0.1734708E+00) number of electron 49.9999935 magnetization augmentation part 2.0478130 magnetization Broyden mixing: rms(total) = 0.47877E+00 rms(broyden)= 0.47871E+00 rms(prec ) = 0.58232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1152 1.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -2986.56733655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05184482 PAW double counting = 4850.98561116 -4789.49940275 entropy T*S EENTRO = 0.01651367 eigenvalues EBANDS = -611.82180656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78991549 eV energy without entropy = -91.80642916 energy(sigma->0) = -91.79542005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3752764E+00 (-0.5382065E-01) number of electron 49.9999934 magnetization augmentation part 2.0661257 magnetization Broyden mixing: rms(total) = 0.16204E+00 rms(broyden)= 0.16202E+00 rms(prec ) = 0.22052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.1965 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3002.13082660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35753543 PAW double counting = 5614.46811566 -5552.99421010 entropy T*S EENTRO = 0.01453984 eigenvalues EBANDS = -597.17445404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41463909 eV energy without entropy = -91.42917894 energy(sigma->0) = -91.41948571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8029615E-01 (-0.1332076E-01) number of electron 49.9999933 magnetization augmentation part 2.0686539 magnetization Broyden mixing: rms(total) = 0.41961E-01 rms(broyden)= 0.41940E-01 rms(prec ) = 0.84105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5928 2.4511 1.0982 1.0982 1.7235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3017.75972569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35944542 PAW double counting = 5912.85655865 -5851.43468204 entropy T*S EENTRO = 0.01438494 eigenvalues EBANDS = -582.41498494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33434294 eV energy without entropy = -91.34872788 energy(sigma->0) = -91.33913792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7757184E-02 (-0.4608667E-02) number of electron 49.9999934 magnetization augmentation part 2.0577852 magnetization Broyden mixing: rms(total) = 0.30413E-01 rms(broyden)= 0.30401E-01 rms(prec ) = 0.52380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 2.5136 2.5136 0.9595 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3027.76373531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75391950 PAW double counting = 5924.03306365 -5862.62678844 entropy T*S EENTRO = 0.01477288 eigenvalues EBANDS = -572.78247875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32658576 eV energy without entropy = -91.34135864 energy(sigma->0) = -91.33151005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5008390E-02 (-0.1512303E-02) number of electron 49.9999934 magnetization augmentation part 2.0658882 magnetization Broyden mixing: rms(total) = 0.15716E-01 rms(broyden)= 0.15707E-01 rms(prec ) = 0.29954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6775 2.8351 1.9851 1.9851 0.9474 1.1563 1.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3028.68049869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64352904 PAW double counting = 5839.47869896 -5778.02273480 entropy T*S EENTRO = 0.01472855 eigenvalues EBANDS = -571.80997792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33159415 eV energy without entropy = -91.34632270 energy(sigma->0) = -91.33650367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2740774E-02 (-0.2926740E-03) number of electron 49.9999933 magnetization augmentation part 2.0658434 magnetization Broyden mixing: rms(total) = 0.11199E-01 rms(broyden)= 0.11199E-01 rms(prec ) = 0.19091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8031 3.6846 2.4936 2.1456 1.1661 1.1661 0.9417 1.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3031.65073563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75136382 PAW double counting = 5863.18209788 -5801.72607891 entropy T*S EENTRO = 0.01472104 eigenvalues EBANDS = -568.95036383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33433492 eV energy without entropy = -91.34905596 energy(sigma->0) = -91.33924193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3595178E-02 (-0.2427146E-03) number of electron 49.9999934 magnetization augmentation part 2.0621666 magnetization Broyden mixing: rms(total) = 0.51294E-02 rms(broyden)= 0.51234E-02 rms(prec ) = 0.91442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8407 4.1930 2.4695 2.2476 1.4772 0.9592 1.0598 1.1596 1.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.47746082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77999414 PAW double counting = 5867.73227438 -5806.27985115 entropy T*S EENTRO = 0.01479155 eigenvalues EBANDS = -567.15233891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33793010 eV energy without entropy = -91.35272165 energy(sigma->0) = -91.34286062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3297824E-02 (-0.9131723E-04) number of electron 49.9999934 magnetization augmentation part 2.0638926 magnetization Broyden mixing: rms(total) = 0.32510E-02 rms(broyden)= 0.32484E-02 rms(prec ) = 0.53765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 5.5803 2.6916 2.3429 1.6901 1.0878 1.0878 0.9215 1.0237 1.0237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.66944971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76367280 PAW double counting = 5865.95460662 -5804.49875304 entropy T*S EENTRO = 0.01482100 eigenvalues EBANDS = -566.95078630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34122792 eV energy without entropy = -91.35604892 energy(sigma->0) = -91.34616826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1131832E-02 (-0.2081726E-04) number of electron 49.9999934 magnetization augmentation part 2.0630593 magnetization Broyden mixing: rms(total) = 0.24504E-02 rms(broyden)= 0.24496E-02 rms(prec ) = 0.38105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8895 5.8551 2.7283 2.1160 1.9887 1.1386 1.1386 0.9452 0.9452 1.0195 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.96055276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77362623 PAW double counting = 5869.96991364 -5808.51739688 entropy T*S EENTRO = 0.01482321 eigenvalues EBANDS = -566.66743392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34235976 eV energy without entropy = -91.35718297 energy(sigma->0) = -91.34730083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9448610E-03 (-0.1667729E-04) number of electron 49.9999934 magnetization augmentation part 2.0633884 magnetization Broyden mixing: rms(total) = 0.11239E-02 rms(broyden)= 0.11219E-02 rms(prec ) = 0.20989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9960 6.7646 3.1700 2.5354 2.0136 1.1684 1.1684 1.2141 0.9377 0.9377 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.86505414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76459257 PAW double counting = 5865.57977311 -5804.12532721 entropy T*S EENTRO = 0.01479489 eigenvalues EBANDS = -566.75674454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34330462 eV energy without entropy = -91.35809950 energy(sigma->0) = -91.34823625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.6164782E-03 (-0.5658097E-05) number of electron 49.9999934 magnetization augmentation part 2.0633792 magnetization Broyden mixing: rms(total) = 0.13323E-02 rms(broyden)= 0.13322E-02 rms(prec ) = 0.17691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9855 7.0225 3.4275 2.5707 2.0272 1.7426 1.1490 1.1490 0.9962 0.9962 0.9377 0.9377 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.88643868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76492384 PAW double counting = 5866.22766824 -5804.77357806 entropy T*S EENTRO = 0.01479628 eigenvalues EBANDS = -566.73595343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34392110 eV energy without entropy = -91.35871738 energy(sigma->0) = -91.34885319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1934600E-03 (-0.2250272E-05) number of electron 49.9999934 magnetization augmentation part 2.0633634 magnetization Broyden mixing: rms(total) = 0.62419E-03 rms(broyden)= 0.62385E-03 rms(prec ) = 0.83994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1061 7.4413 4.3129 2.6197 2.6197 1.8074 1.0700 1.0700 1.1646 1.1646 1.2526 0.9667 0.9446 0.9446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.86235647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76393715 PAW double counting = 5865.38611687 -5803.93185817 entropy T*S EENTRO = 0.01480691 eigenvalues EBANDS = -566.75942156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34411456 eV energy without entropy = -91.35892147 energy(sigma->0) = -91.34905019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.1350732E-03 (-0.2448217E-05) number of electron 49.9999934 magnetization augmentation part 2.0632616 magnetization Broyden mixing: rms(total) = 0.49770E-03 rms(broyden)= 0.49726E-03 rms(prec ) = 0.63050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0704 7.6912 4.4832 2.6662 2.4586 1.7585 1.6780 1.0794 1.0794 1.1610 1.1610 0.9773 0.9773 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.84230329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76321255 PAW double counting = 5865.19527661 -5803.74112767 entropy T*S EENTRO = 0.01481209 eigenvalues EBANDS = -566.77878062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34424963 eV energy without entropy = -91.35906172 energy(sigma->0) = -91.34918699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1587263E-04 (-0.1991683E-06) number of electron 49.9999934 magnetization augmentation part 2.0632445 magnetization Broyden mixing: rms(total) = 0.27760E-03 rms(broyden)= 0.27757E-03 rms(prec ) = 0.36001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0647 7.7760 4.6735 2.6285 2.6285 1.9652 1.1315 1.1315 1.3821 1.3821 1.1784 1.1784 1.1243 0.9205 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.85417494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76395020 PAW double counting = 5865.72528422 -5804.27123616 entropy T*S EENTRO = 0.01480754 eigenvalues EBANDS = -566.76755707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34426550 eV energy without entropy = -91.35907304 energy(sigma->0) = -91.34920135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.1642674E-04 (-0.5993538E-06) number of electron 49.9999934 magnetization augmentation part 2.0632042 magnetization Broyden mixing: rms(total) = 0.27603E-03 rms(broyden)= 0.27565E-03 rms(prec ) = 0.35007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0633 7.9231 4.8590 2.9212 2.5603 1.8236 1.6605 1.6605 1.1551 1.1551 1.1796 1.1796 1.2423 0.9222 0.9222 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.85878459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76424974 PAW double counting = 5865.67794182 -5804.22397998 entropy T*S EENTRO = 0.01480301 eigenvalues EBANDS = -566.76317263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34428193 eV energy without entropy = -91.35908494 energy(sigma->0) = -91.34921626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2364771E-05 (-0.9806259E-07) number of electron 49.9999934 magnetization augmentation part 2.0632042 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.40950952 -Hartree energ DENC = -3033.85618680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76405524 PAW double counting = 5865.54607265 -5804.09208270 entropy T*S EENTRO = 0.01480618 eigenvalues EBANDS = -566.76560959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34428429 eV energy without entropy = -91.35909048 energy(sigma->0) = -91.34921969 -------------------------------------------------------------------------------------------------------- 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 -79.7242 2 -79.6998 3 -79.7078 4 -79.7424 5 -93.1703 6 -93.1570 7 -93.1748 8 -93.1665 9 -39.7132 10 -39.6579 11 -39.6665 12 -39.6334 13 -39.7052 14 -39.7115 15 -40.5021 16 -39.6667 17 -39.6665 18 -40.5009 E-fermi : -5.7021 XC(G=0): -2.6047 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3120 2.00000 2 -23.7918 2.00000 3 -23.7771 2.00000 4 -23.2417 2.00000 5 -14.3036 2.00000 6 -13.1500 2.00000 7 -13.0031 2.00000 8 -11.0928 2.00000 9 -10.2559 2.00000 10 -9.5992 2.00000 11 -9.3531 2.00000 12 -9.1888 2.00000 13 -9.1761 2.00000 14 -9.0742 2.00000 15 -8.7655 2.00000 16 -8.5936 2.00000 17 -8.1523 2.00000 18 -7.6353 2.00000 19 -7.5615 2.00000 20 -7.2276 2.00000 21 -7.0339 2.00000 22 -6.8740 2.00000 23 -6.1836 2.00347 24 -6.1565 2.00603 25 -5.8650 1.98732 26 0.1638 0.00000 27 0.4029 0.00000 28 0.5232 0.00000 29 0.5536 0.00000 30 0.7208 0.00000 31 1.3010 0.00000 32 1.3852 0.00000 33 1.4969 0.00000 34 1.6084 0.00000 35 1.6774 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7923 2.00000 3 -23.7775 2.00000 4 -23.2422 2.00000 5 -14.3038 2.00000 6 -13.1504 2.00000 7 -13.0033 2.00000 8 -11.0933 2.00000 9 -10.2542 2.00000 10 -9.6013 2.00000 11 -9.3528 2.00000 12 -9.1903 2.00000 13 -9.1769 2.00000 14 -9.0743 2.00000 15 -8.7657 2.00000 16 -8.5938 2.00000 17 -8.1532 2.00000 18 -7.6367 2.00000 19 -7.5617 2.00000 20 -7.2283 2.00000 21 -7.0345 2.00000 22 -6.8750 2.00000 23 -6.1851 2.00336 24 -6.1546 2.00626 25 -5.8706 2.00025 26 0.2926 0.00000 27 0.3623 0.00000 28 0.5047 0.00000 29 0.7046 0.00000 30 0.7137 0.00000 31 0.9914 0.00000 32 1.3559 0.00000 33 1.5750 0.00000 34 1.6571 0.00000 35 1.6939 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3442842929 eV energy without entropy= -91.3590904767 energy(sigma->0) = -91.34921969 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.217 2 1.235 2.975 0.005 4.215 3 1.238 2.966 0.005 4.210 4 1.235 2.976 0.005 4.216 5 0.672 0.952 0.303 1.927 6 0.671 0.952 0.306 1.929 7 0.673 0.955 0.304 1.932 8 0.672 0.951 0.305 1.928 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.71 1.24 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): 158.260 User time (sec): 157.428 System time (sec): 0.832 Elapsed time (sec): 158.435 Maximum memory used (kb): 889352. Average memory used (kb): N/A Minor page faults: 146786 Major page faults: 0 Voluntary context switches: 3634