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 0.470 0.228 0.492- 5 1.64 6 1.65 2 0.577 0.466 0.410- 8 1.64 6 1.65 3 0.320 0.352 0.680- 7 1.65 5 1.65 4 0.364 0.574 0.529- 7 1.64 8 1.65 5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.309 0.448- 11 1.49 12 1.50 1 1.65 2 1.65 7 0.297 0.515 0.668- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.503 0.608 0.448- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.331 0.099 0.661- 5 1.48 10 0.215 0.222 0.484- 5 1.49 11 0.659 0.240 0.326- 6 1.49 12 0.705 0.309 0.562- 6 1.50 13 0.151 0.543 0.662- 7 1.49 14 0.362 0.578 0.787- 7 1.49 15 0.348 0.844 0.447- 18 0.76 16 0.467 0.676 0.322- 8 1.48 17 0.592 0.692 0.533- 8 1.49 18 0.315 0.795 0.495- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469573010 0.228056100 0.491827570 0.577305210 0.466322640 0.409974170 0.320219700 0.352079240 0.679511880 0.363591080 0.573668890 0.529420890 0.329817460 0.222046300 0.578123190 0.606242250 0.308751570 0.448291770 0.297123920 0.514820260 0.667584080 0.502739100 0.607716910 0.448142150 0.330859780 0.099260110 0.660637610 0.214886840 0.222189140 0.483623890 0.658578860 0.240292080 0.326223090 0.704726390 0.308868760 0.561691140 0.150855930 0.543014450 0.661645620 0.361608810 0.578033120 0.786558300 0.348174530 0.843909150 0.447347550 0.466697430 0.675920510 0.322406080 0.591743660 0.692470530 0.533165240 0.315342150 0.795098150 0.494883710 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) 0.46957301 0.22805610 0.49182757 0.57730521 0.46632264 0.40997417 0.32021970 0.35207924 0.67951188 0.36359108 0.57366889 0.52942089 0.32981746 0.22204630 0.57812319 0.60624225 0.30875157 0.44829177 0.29712392 0.51482026 0.66758408 0.50273910 0.60771691 0.44814215 0.33085978 0.09926011 0.66063761 0.21488684 0.22218914 0.48362389 0.65857886 0.24029208 0.32622309 0.70472639 0.30886876 0.56169114 0.15085593 0.54301445 0.66164562 0.36160881 0.57803312 0.78655830 0.34817453 0.84390915 0.44734755 0.46669743 0.67592051 0.32240608 0.59174366 0.69247053 0.53316524 0.31534215 0.79509815 0.49488371 position of ions in cartesian coordinates (Angst): 4.69573010 2.28056100 4.91827570 5.77305210 4.66322640 4.09974170 3.20219700 3.52079240 6.79511880 3.63591080 5.73668890 5.29420890 3.29817460 2.22046300 5.78123190 6.06242250 3.08751570 4.48291770 2.97123920 5.14820260 6.67584080 5.02739100 6.07716910 4.48142150 3.30859780 0.99260110 6.60637610 2.14886840 2.22189140 4.83623890 6.58578860 2.40292080 3.26223090 7.04726390 3.08868760 5.61691140 1.50855930 5.43014450 6.61645620 3.61608810 5.78033120 7.86558300 3.48174530 8.43909150 4.47347550 4.66697430 6.75920510 3.22406080 5.91743660 6.92470530 5.33165240 3.15342150 7.95098150 4.94883710 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1351 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) : 0.3756253E+03 (-0.1427584E+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 = 1100.64184089 -Hartree energ DENC = -2892.40854805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21563966 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01175029 eigenvalues EBANDS = -265.53674105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.62525916 eV energy without entropy = 375.63700945 energy(sigma->0) = 375.62917592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721643E+03 (-0.3595526E+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 = 1100.64184089 -Hartree energ DENC = -2892.40854805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21563966 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00700555 eigenvalues EBANDS = -637.71977219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.46098385 eV energy without entropy = 3.45397831 energy(sigma->0) = 3.45864867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1000404E+03 (-0.9972033E+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 = 1100.64184089 -Hartree energ DENC = -2892.40854805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21563966 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01558169 eigenvalues EBANDS = -737.76870748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.57937529 eV energy without entropy = -96.59495698 energy(sigma->0) = -96.58456919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4423757E+01 (-0.4410832E+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 = 1100.64184089 -Hartree energ DENC = -2892.40854805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21563966 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02013444 eigenvalues EBANDS = -742.19701734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.00313240 eV energy without entropy = -101.02326685 energy(sigma->0) = -101.00984388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8752222E-01 (-0.8748761E-01) number of electron 50.0000138 magnetization augmentation part 2.6960193 magnetization Broyden mixing: rms(total) = 0.22599E+01 rms(broyden)= 0.22590E+01 rms(prec ) = 0.27613E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -2892.40854805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21563966 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01975036 eigenvalues EBANDS = -742.28415548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09065462 eV energy without entropy = -101.11040499 energy(sigma->0) = -101.09723808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8570063E+01 (-0.3075342E+01) number of electron 50.0000116 magnetization augmentation part 2.1284440 magnetization Broyden mixing: rms(total) = 0.11828E+01 rms(broyden)= 0.11825E+01 rms(prec ) = 0.13142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 1.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -2993.87787031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.98798266 PAW double counting = 3146.11620967 -3084.49602462 entropy T*S EENTRO = 0.02082445 eigenvalues EBANDS = -637.54870506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.52059113 eV energy without entropy = -92.54141558 energy(sigma->0) = -92.52753261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8453767E+00 (-0.1658738E+00) number of electron 50.0000113 magnetization augmentation part 2.0421911 magnetization Broyden mixing: rms(total) = 0.48023E+00 rms(broyden)= 0.48017E+00 rms(prec ) = 0.58447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.1138 1.4368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3020.16147437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12867521 PAW double counting = 4844.26661198 -4782.76893348 entropy T*S EENTRO = 0.01906166 eigenvalues EBANDS = -612.43614748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67521440 eV energy without entropy = -91.69427605 energy(sigma->0) = -91.68156828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3761439E+00 (-0.5481286E-01) number of electron 50.0000114 magnetization augmentation part 2.0614292 magnetization Broyden mixing: rms(total) = 0.16310E+00 rms(broyden)= 0.16308E+00 rms(prec ) = 0.22257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.1869 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3035.77480638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41538968 PAW double counting = 5602.42499313 -5540.93568929 entropy T*S EENTRO = 0.01676648 eigenvalues EBANDS = -597.72271624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29907053 eV energy without entropy = -91.31583701 energy(sigma->0) = -91.30465936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8261779E-01 (-0.1298378E-01) number of electron 50.0000114 magnetization augmentation part 2.0633424 magnetization Broyden mixing: rms(total) = 0.42340E-01 rms(broyden)= 0.42320E-01 rms(prec ) = 0.85649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5868 2.4631 1.0949 1.0949 1.6943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3051.58176183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41082112 PAW double counting = 5898.74677908 -5837.31077702 entropy T*S EENTRO = 0.01618020 eigenvalues EBANDS = -582.77468639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21645274 eV energy without entropy = -91.23263295 energy(sigma->0) = -91.22184614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9198004E-02 (-0.4561848E-02) number of electron 50.0000114 magnetization augmentation part 2.0529936 magnetization Broyden mixing: rms(total) = 0.30342E-01 rms(broyden)= 0.30330E-01 rms(prec ) = 0.53030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 2.4891 2.4891 0.9525 1.1593 1.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3061.72355033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81205252 PAW double counting = 5914.08958926 -5852.66798379 entropy T*S EENTRO = 0.01621665 eigenvalues EBANDS = -573.01057112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20725474 eV energy without entropy = -91.22347139 energy(sigma->0) = -91.21266029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4954893E-02 (-0.1348781E-02) number of electron 50.0000114 magnetization augmentation part 2.0606188 magnetization Broyden mixing: rms(total) = 0.15431E-01 rms(broyden)= 0.15422E-01 rms(prec ) = 0.30279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 2.7788 2.1042 1.7659 0.9421 1.1471 1.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3062.86558190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70736156 PAW double counting = 5825.43408673 -5763.96396595 entropy T*S EENTRO = 0.01623356 eigenvalues EBANDS = -571.81733573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21220963 eV energy without entropy = -91.22844320 energy(sigma->0) = -91.21762082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2672399E-02 (-0.2753298E-03) number of electron 50.0000114 magnetization augmentation part 2.0611267 magnetization Broyden mixing: rms(total) = 0.12583E-01 rms(broyden)= 0.12582E-01 rms(prec ) = 0.20870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7680 3.5334 2.6243 1.8742 0.9796 1.0734 1.1455 1.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3065.66036949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80128316 PAW double counting = 5845.05910431 -5783.58691036 entropy T*S EENTRO = 0.01613861 eigenvalues EBANDS = -569.12112035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21488203 eV energy without entropy = -91.23102064 energy(sigma->0) = -91.22026157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3767746E-02 (-0.2075543E-03) number of electron 50.0000114 magnetization augmentation part 2.0578131 magnetization Broyden mixing: rms(total) = 0.49086E-02 rms(broyden)= 0.49033E-02 rms(prec ) = 0.93297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 4.1382 2.4718 2.2610 0.9537 1.1387 1.1387 1.1317 1.1317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3067.45912870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82760864 PAW double counting = 5850.32062070 -5788.85100457 entropy T*S EENTRO = 0.01609965 eigenvalues EBANDS = -567.34983759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21864978 eV energy without entropy = -91.23474943 energy(sigma->0) = -91.22401633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2549726E-02 (-0.4609588E-04) number of electron 50.0000114 magnetization augmentation part 2.0574404 magnetization Broyden mixing: rms(total) = 0.38692E-02 rms(broyden)= 0.38682E-02 rms(prec ) = 0.63584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9557 5.5418 2.6483 2.5310 1.4861 0.9184 1.1226 1.1226 1.1151 1.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.12712226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84283687 PAW double counting = 5857.28484035 -5795.81588119 entropy T*S EENTRO = 0.01615272 eigenvalues EBANDS = -566.69901807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22119950 eV energy without entropy = -91.23735222 energy(sigma->0) = -91.22658374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2504856E-02 (-0.2541557E-04) number of electron 50.0000114 magnetization augmentation part 2.0572243 magnetization Broyden mixing: rms(total) = 0.34503E-02 rms(broyden)= 0.34499E-02 rms(prec ) = 0.46952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9656 6.2037 2.7956 2.3296 1.9912 1.1367 1.1367 0.9364 0.9364 1.0950 1.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.39919109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84362140 PAW double counting = 5856.84895355 -5795.38199467 entropy T*S EENTRO = 0.01616422 eigenvalues EBANDS = -566.42824986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22370436 eV energy without entropy = -91.23986857 energy(sigma->0) = -91.22909243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9033558E-03 (-0.2490051E-04) number of electron 50.0000114 magnetization augmentation part 2.0585999 magnetization Broyden mixing: rms(total) = 0.16473E-02 rms(broyden)= 0.16452E-02 rms(prec ) = 0.24415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0474 6.8691 3.2512 2.5625 1.9707 1.4008 1.1512 1.1512 0.9366 0.9366 1.1460 1.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.17285830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82590085 PAW double counting = 5848.75388965 -5787.28373176 entropy T*S EENTRO = 0.01613017 eigenvalues EBANDS = -566.64093040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22460771 eV energy without entropy = -91.24073788 energy(sigma->0) = -91.22998444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5886724E-03 (-0.6495894E-05) number of electron 50.0000114 magnetization augmentation part 2.0583883 magnetization Broyden mixing: rms(total) = 0.10809E-02 rms(broyden)= 0.10805E-02 rms(prec ) = 0.14041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0724 7.2202 3.8252 2.6555 2.2626 1.8253 1.1330 1.1330 1.0953 1.0953 0.9086 0.9086 0.8065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.20595817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82781996 PAW double counting = 5850.89643154 -5789.42702882 entropy T*S EENTRO = 0.01613245 eigenvalues EBANDS = -566.60958542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22519639 eV energy without entropy = -91.24132884 energy(sigma->0) = -91.23057387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1837859E-03 (-0.2055180E-05) number of electron 50.0000114 magnetization augmentation part 2.0582478 magnetization Broyden mixing: rms(total) = 0.66884E-03 rms(broyden)= 0.66875E-03 rms(prec ) = 0.85593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0246 7.3333 4.0415 2.6632 2.3462 1.8183 1.0063 1.0063 1.1100 1.1100 1.0540 1.0540 0.9295 0.8472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.18540494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82709832 PAW double counting = 5851.30966927 -5789.84031518 entropy T*S EENTRO = 0.01612223 eigenvalues EBANDS = -566.62954195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22538017 eV energy without entropy = -91.24150240 energy(sigma->0) = -91.23075425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4948518E-04 (-0.9561626E-06) number of electron 50.0000114 magnetization augmentation part 2.0581567 magnetization Broyden mixing: rms(total) = 0.37435E-03 rms(broyden)= 0.37399E-03 rms(prec ) = 0.49250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9820 7.5169 4.0812 2.6374 2.4069 1.6574 1.1818 1.1818 0.9435 1.0314 1.0314 1.0225 1.0225 1.0165 1.0165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.18129968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82697769 PAW double counting = 5851.39724413 -5789.92797464 entropy T*S EENTRO = 0.01611528 eigenvalues EBANDS = -566.63348452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22542966 eV energy without entropy = -91.24154494 energy(sigma->0) = -91.23080142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2392899E-04 (-0.5332488E-06) number of electron 50.0000114 magnetization augmentation part 2.0581985 magnetization Broyden mixing: rms(total) = 0.42771E-03 rms(broyden)= 0.42760E-03 rms(prec ) = 0.54376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0230 7.7680 4.4619 2.6967 2.6967 1.7734 1.7734 0.9733 0.9733 1.1412 1.1412 1.1248 1.1248 0.9237 0.9237 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.17008456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82628262 PAW double counting = 5851.28269461 -5789.81330035 entropy T*S EENTRO = 0.01612442 eigenvalues EBANDS = -566.64416241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22545359 eV energy without entropy = -91.24157801 energy(sigma->0) = -91.23082839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.2604243E-04 (-0.3741449E-06) number of electron 50.0000114 magnetization augmentation part 2.0581731 magnetization Broyden mixing: rms(total) = 0.26287E-03 rms(broyden)= 0.26283E-03 rms(prec ) = 0.33511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0107 7.9285 4.7825 2.8381 2.5876 1.9165 1.9165 1.0826 1.0826 1.0940 1.0940 1.1195 1.1195 0.9297 0.9297 0.8752 0.8752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.17779411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82692949 PAW double counting = 5851.88369482 -5790.41446884 entropy T*S EENTRO = 0.01613034 eigenvalues EBANDS = -566.63696341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22547963 eV energy without entropy = -91.24160997 energy(sigma->0) = -91.23085641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4777940E-05 (-0.2484880E-06) number of electron 50.0000114 magnetization augmentation part 2.0581731 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.64184089 -Hartree energ DENC = -3068.18809884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82757586 PAW double counting = 5852.18433655 -5790.71525820 entropy T*S EENTRO = 0.01612644 eigenvalues EBANDS = -566.62715831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22548441 eV energy without entropy = -91.24161085 energy(sigma->0) = -91.23085989 -------------------------------------------------------------------------------------------------------- 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 -79.7079 2 -79.6806 3 -79.6984 4 -79.7603 5 -93.1496 6 -93.1742 7 -93.1636 8 -93.1679 9 -39.7234 10 -39.6954 11 -39.6321 12 -39.6005 13 -39.6621 14 -39.6861 15 -40.4003 16 -39.7280 17 -39.7201 18 -40.4859 E-fermi : -5.7378 XC(G=0): -2.5803 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3258 2.00000 2 -23.8101 2.00000 3 -23.7613 2.00000 4 -23.2349 2.00000 5 -14.2689 2.00000 6 -13.1170 2.00000 7 -12.9679 2.00000 8 -11.0525 2.00000 9 -10.4110 2.00000 10 -9.7146 2.00000 11 -9.5998 2.00000 12 -9.2449 2.00000 13 -9.1427 2.00000 14 -8.8260 2.00000 15 -8.7037 2.00000 16 -8.5220 2.00000 17 -8.1119 2.00000 18 -7.6412 2.00000 19 -7.6091 2.00000 20 -7.1658 2.00000 21 -6.9876 2.00000 22 -6.7884 2.00000 23 -6.2362 2.00240 24 -6.1549 2.01201 25 -5.8995 1.98461 26 0.1805 0.00000 27 0.3540 0.00000 28 0.4368 0.00000 29 0.5709 0.00000 30 0.8108 0.00000 31 1.3149 0.00000 32 1.3887 0.00000 33 1.5197 0.00000 34 1.5384 0.00000 35 1.7619 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3263 2.00000 2 -23.8106 2.00000 3 -23.7618 2.00000 4 -23.2354 2.00000 5 -14.2691 2.00000 6 -13.1175 2.00000 7 -12.9681 2.00000 8 -11.0531 2.00000 9 -10.4099 2.00000 10 -9.7150 2.00000 11 -9.6007 2.00000 12 -9.2455 2.00000 13 -9.1442 2.00000 14 -8.8263 2.00000 15 -8.7038 2.00000 16 -8.5222 2.00000 17 -8.1125 2.00000 18 -7.6425 2.00000 19 -7.6098 2.00000 20 -7.1667 2.00000 21 -6.9886 2.00000 22 -6.7894 2.00000 23 -6.2375 2.00233 24 -6.1516 2.01270 25 -5.9057 1.99906 26 0.2856 0.00000 27 0.3637 0.00000 28 0.4870 0.00000 29 0.6665 0.00000 30 0.7881 0.00000 31 0.9621 0.00000 32 1.3565 0.00000 33 1.5016 0.00000 34 1.6485 0.00000 35 1.7221 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2254844070 eV energy without entropy= -91.2416108490 energy(sigma->0) = -91.23085989 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.975 0.005 4.214 2 1.235 2.974 0.005 4.214 3 1.239 2.964 0.006 4.208 4 1.236 2.976 0.005 4.217 5 0.673 0.956 0.303 1.932 6 0.669 0.945 0.302 1.916 7 0.673 0.956 0.304 1.933 8 0.674 0.955 0.305 1.933 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.151 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.154 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.71 1.23 26.10 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 157.436 User time (sec): 156.164 System time (sec): 1.272 Elapsed time (sec): 157.719 Maximum memory used (kb): 881092. Average memory used (kb): N/A Minor page faults: 146515 Major page faults: 0 Voluntary context switches: 3770