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 02:18:38 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 0.467 0.238 0.489- 5 1.64 6 1.64 2 0.524 0.488 0.406- 6 1.63 8 1.66 3 0.317 0.355 0.680- 7 1.64 5 1.65 4 0.337 0.603 0.576- 18 0.97 7 1.65 5 0.328 0.228 0.576- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.586 0.341 0.441- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.277 0.513 0.701- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.532 0.654 0.402- 16 1.49 17 1.49 15 1.50 2 1.66 9 0.331 0.103 0.656- 5 1.49 10 0.210 0.231 0.484- 5 1.49 11 0.645 0.280 0.319- 6 1.49 12 0.686 0.354 0.551- 6 1.50 13 0.129 0.528 0.699- 7 1.48 14 0.341 0.558 0.827- 7 1.48 15 0.407 0.736 0.396- 8 1.50 16 0.594 0.685 0.270- 8 1.49 17 0.614 0.702 0.517- 8 1.49 18 0.286 0.677 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466554690 0.237898200 0.489074300 0.524002380 0.487549730 0.405901120 0.317488470 0.355182420 0.680291470 0.337360280 0.602840090 0.576409060 0.327902700 0.228348440 0.575632060 0.585567480 0.340512430 0.440863130 0.276959380 0.512521480 0.701027180 0.531688300 0.653546640 0.401917940 0.330930510 0.103233670 0.655708310 0.210082480 0.230727420 0.484120220 0.645121140 0.279885360 0.318665990 0.685643610 0.353521050 0.551162360 0.129479270 0.528455580 0.699374820 0.340652590 0.558167130 0.826628040 0.406648860 0.735601390 0.396213910 0.593883860 0.684843790 0.269937560 0.613963590 0.702393870 0.516592360 0.286156510 0.677289250 0.541538160 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) 0.46655469 0.23789820 0.48907430 0.52400238 0.48754973 0.40590112 0.31748847 0.35518242 0.68029147 0.33736028 0.60284009 0.57640906 0.32790270 0.22834844 0.57563206 0.58556748 0.34051243 0.44086313 0.27695938 0.51252148 0.70102718 0.53168830 0.65354664 0.40191794 0.33093051 0.10323367 0.65570831 0.21008248 0.23072742 0.48412022 0.64512114 0.27988536 0.31866599 0.68564361 0.35352105 0.55116236 0.12947927 0.52845558 0.69937482 0.34065259 0.55816713 0.82662804 0.40664886 0.73560139 0.39621391 0.59388386 0.68484379 0.26993756 0.61396359 0.70239387 0.51659236 0.28615651 0.67728925 0.54153816 position of ions in cartesian coordinates (Angst): 4.66554690 2.37898200 4.89074300 5.24002380 4.87549730 4.05901120 3.17488470 3.55182420 6.80291470 3.37360280 6.02840090 5.76409060 3.27902700 2.28348440 5.75632060 5.85567480 3.40512430 4.40863130 2.76959380 5.12521480 7.01027180 5.31688300 6.53546640 4.01917940 3.30930510 1.03233670 6.55708310 2.10082480 2.30727420 4.84120220 6.45121140 2.79885360 3.18665990 6.85643610 3.53521050 5.51162360 1.29479270 5.28455580 6.99374820 3.40652590 5.58167130 8.26628040 4.06648860 7.35601390 3.96213910 5.93883860 6.84843790 2.69937560 6.13963590 7.02393870 5.16592360 2.86156510 6.77289250 5.41538160 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3699014E+03 (-0.1431409E+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 = 1033.52225086 -Hartree energ DENC = -2826.50743796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17055064 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00045237 eigenvalues EBANDS = -270.00828104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.90144812 eV energy without entropy = 369.90190049 energy(sigma->0) = 369.90159891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3660926E+03 (-0.3541674E+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 = 1033.52225086 -Hartree energ DENC = -2826.50743796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17055064 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00184418 eigenvalues EBANDS = -636.10321092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80881479 eV energy without entropy = 3.80697062 energy(sigma->0) = 3.80820007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9936274E+02 (-0.9904794E+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 = 1033.52225086 -Hartree energ DENC = -2826.50743796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17055064 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02525792 eigenvalues EBANDS = -735.48936512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55392567 eV energy without entropy = -95.57918358 energy(sigma->0) = -95.56234497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4355718E+01 (-0.4344552E+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 = 1033.52225086 -Hartree energ DENC = -2826.50743796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17055064 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03658480 eigenvalues EBANDS = -739.85640963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90964330 eV energy without entropy = -99.94622810 energy(sigma->0) = -99.92183823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8415735E-01 (-0.8411705E-01) number of electron 49.9999928 magnetization augmentation part 2.6724717 magnetization Broyden mixing: rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27297E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2826.50743796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17055064 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03587703 eigenvalues EBANDS = -739.93985921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99380065 eV energy without entropy = -100.02967768 energy(sigma->0) = -100.00575966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8539973E+01 (-0.3014439E+01) number of electron 49.9999940 magnetization augmentation part 2.1177003 magnetization Broyden mixing: rms(total) = 0.11598E+01 rms(broyden)= 0.11594E+01 rms(prec ) = 0.12963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 1.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2929.12423637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82762354 PAW double counting = 3103.71329090 -3042.12073061 entropy T*S EENTRO = 0.02568595 eigenvalues EBANDS = -633.93286274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.45382728 eV energy without entropy = -91.47951323 energy(sigma->0) = -91.46238926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8552609E+00 (-0.1754299E+00) number of electron 49.9999941 magnetization augmentation part 2.0308042 magnetization Broyden mixing: rms(total) = 0.47936E+00 rms(broyden)= 0.47930E+00 rms(prec ) = 0.58834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 1.1291 1.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2956.24323093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.94271300 PAW double counting = 4727.15283705 -4665.68455171 entropy T*S EENTRO = 0.02491321 eigenvalues EBANDS = -607.94864907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59856640 eV energy without entropy = -90.62347961 energy(sigma->0) = -90.60687081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3988455E+00 (-0.5560026E-01) number of electron 49.9999940 magnetization augmentation part 2.0517332 magnetization Broyden mixing: rms(total) = 0.16409E+00 rms(broyden)= 0.16408E+00 rms(prec ) = 0.22922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.1861 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2972.06540669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.20107502 PAW double counting = 5448.07931585 -5386.61968347 entropy T*S EENTRO = 0.02357146 eigenvalues EBANDS = -592.97599514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19972091 eV energy without entropy = -90.22329237 energy(sigma->0) = -90.20757806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9430897E-01 (-0.1322055E-01) number of electron 49.9999940 magnetization augmentation part 2.0554759 magnetization Broyden mixing: rms(total) = 0.44165E-01 rms(broyden)= 0.44141E-01 rms(prec ) = 0.92096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 2.3983 1.1099 1.1099 1.5054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2988.25457870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20139226 PAW double counting = 5733.71241524 -5672.30408018 entropy T*S EENTRO = 0.01886923 eigenvalues EBANDS = -577.63683184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10541194 eV energy without entropy = -90.12428116 energy(sigma->0) = -90.11170168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9698933E-02 (-0.5854364E-02) number of electron 49.9999941 magnetization augmentation part 2.0439602 magnetization Broyden mixing: rms(total) = 0.35394E-01 rms(broyden)= 0.35375E-01 rms(prec ) = 0.61108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5688 2.2906 2.2906 0.9453 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2997.73266847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58883960 PAW double counting = 5768.05098814 -5706.65705656 entropy T*S EENTRO = 0.01449742 eigenvalues EBANDS = -568.51771519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09571300 eV energy without entropy = -90.11021042 energy(sigma->0) = -90.10054548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4176569E-02 (-0.1656809E-02) number of electron 49.9999940 magnetization augmentation part 2.0511616 magnetization Broyden mixing: rms(total) = 0.15565E-01 rms(broyden)= 0.15557E-01 rms(prec ) = 0.35571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 2.5761 2.2434 0.9617 1.1772 1.1650 1.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -2998.42371879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48394137 PAW double counting = 5691.52191575 -5630.07972701 entropy T*S EENTRO = 0.01386944 eigenvalues EBANDS = -567.77357238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09988957 eV energy without entropy = -90.11375901 energy(sigma->0) = -90.10451272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1107248E-02 (-0.4810137E-03) number of electron 49.9999940 magnetization augmentation part 2.0513393 magnetization Broyden mixing: rms(total) = 0.14131E-01 rms(broyden)= 0.14128E-01 rms(prec ) = 0.25789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 2.7593 2.6824 0.9394 1.2092 1.2092 1.1212 1.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3001.48690747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59370084 PAW double counting = 5705.49886212 -5644.05395015 entropy T*S EENTRO = 0.01325648 eigenvalues EBANDS = -564.82336070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10099682 eV energy without entropy = -90.11425330 energy(sigma->0) = -90.10541565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3492240E-02 (-0.3772750E-03) number of electron 49.9999941 magnetization augmentation part 2.0483135 magnetization Broyden mixing: rms(total) = 0.80641E-02 rms(broyden)= 0.80600E-02 rms(prec ) = 0.15291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7263 3.7819 2.4156 2.4156 0.9430 1.1195 1.1195 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3003.09282598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61443129 PAW double counting = 5702.39347547 -5640.94706449 entropy T*S EENTRO = 0.01270822 eigenvalues EBANDS = -563.24261564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10448906 eV energy without entropy = -90.11719729 energy(sigma->0) = -90.10872514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3639686E-02 (-0.1303138E-03) number of electron 49.9999941 magnetization augmentation part 2.0477125 magnetization Broyden mixing: rms(total) = 0.65176E-02 rms(broyden)= 0.65159E-02 rms(prec ) = 0.98468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7445 4.5196 2.4472 2.4472 1.1835 1.1835 1.0965 0.9049 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.37618339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64679954 PAW double counting = 5713.77319442 -5652.32493781 entropy T*S EENTRO = 0.01258645 eigenvalues EBANDS = -561.99699001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10812875 eV energy without entropy = -90.12071519 energy(sigma->0) = -90.11232423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2331793E-02 (-0.4191841E-04) number of electron 49.9999941 magnetization augmentation part 2.0478368 magnetization Broyden mixing: rms(total) = 0.33332E-02 rms(broyden)= 0.33322E-02 rms(prec ) = 0.55953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8036 5.4661 2.7125 2.2078 1.4745 1.0606 1.0606 1.1436 1.1436 0.9345 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.63309249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64366812 PAW double counting = 5707.59795081 -5646.15045402 entropy T*S EENTRO = 0.01261335 eigenvalues EBANDS = -561.73854836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11046054 eV energy without entropy = -90.12307389 energy(sigma->0) = -90.11466499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1463444E-02 (-0.3520696E-04) number of electron 49.9999941 magnetization augmentation part 2.0488097 magnetization Broyden mixing: rms(total) = 0.25374E-02 rms(broyden)= 0.25355E-02 rms(prec ) = 0.39150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9069 6.1452 3.0343 2.4452 1.8999 1.0720 1.0720 1.1815 1.1815 1.1003 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.51890381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62874458 PAW double counting = 5703.89498022 -5642.44534301 entropy T*S EENTRO = 0.01264840 eigenvalues EBANDS = -561.84145242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11192398 eV energy without entropy = -90.12457238 energy(sigma->0) = -90.11614012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1119298E-02 (-0.1361512E-04) number of electron 49.9999941 magnetization augmentation part 2.0490555 magnetization Broyden mixing: rms(total) = 0.17182E-02 rms(broyden)= 0.17179E-02 rms(prec ) = 0.23108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9400 6.6501 3.4491 2.4767 2.2301 1.0803 1.0803 1.3747 1.1377 1.1377 0.9002 0.8816 0.8816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.54919423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62682833 PAW double counting = 5705.17376811 -5643.72453718 entropy T*S EENTRO = 0.01263429 eigenvalues EBANDS = -561.80994465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11304328 eV energy without entropy = -90.12567757 energy(sigma->0) = -90.11725471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3927098E-03 (-0.5581762E-05) number of electron 49.9999941 magnetization augmentation part 2.0488523 magnetization Broyden mixing: rms(total) = 0.83138E-03 rms(broyden)= 0.83089E-03 rms(prec ) = 0.11161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0236 7.3261 3.8350 2.6160 2.4343 1.6470 1.0984 1.0984 1.1605 1.1605 1.1233 0.9370 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.53986759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62580168 PAW double counting = 5706.51915346 -5645.07033382 entropy T*S EENTRO = 0.01262889 eigenvalues EBANDS = -561.81822067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11343599 eV energy without entropy = -90.12606489 energy(sigma->0) = -90.11764562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1676319E-03 (-0.2621792E-05) number of electron 49.9999941 magnetization augmentation part 2.0485579 magnetization Broyden mixing: rms(total) = 0.41786E-03 rms(broyden)= 0.41730E-03 rms(prec ) = 0.56738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0101 7.4326 4.1978 2.6904 2.3273 1.9173 1.0914 1.0914 1.0919 1.0919 1.2371 1.0762 1.0762 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.56303495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62745706 PAW double counting = 5708.20282875 -5646.75455915 entropy T*S EENTRO = 0.01262962 eigenvalues EBANDS = -561.79632701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11360362 eV energy without entropy = -90.12623325 energy(sigma->0) = -90.11781350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4620927E-04 (-0.3933994E-06) number of electron 49.9999941 magnetization augmentation part 2.0485391 magnetization Broyden mixing: rms(total) = 0.37246E-03 rms(broyden)= 0.37242E-03 rms(prec ) = 0.46327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0448 7.7590 4.6227 2.7261 2.2876 2.1933 1.5077 1.1105 1.1105 1.1695 1.1695 1.1522 1.1522 0.9041 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.55674334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62733556 PAW double counting = 5707.97157664 -5646.52313022 entropy T*S EENTRO = 0.01262735 eigenvalues EBANDS = -561.80271787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11364983 eV energy without entropy = -90.12627718 energy(sigma->0) = -90.11785895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2686896E-04 (-0.4736241E-06) number of electron 49.9999941 magnetization augmentation part 2.0486026 magnetization Broyden mixing: rms(total) = 0.26834E-03 rms(broyden)= 0.26823E-03 rms(prec ) = 0.33935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.8082 4.7049 2.7504 2.5010 2.2230 1.5376 1.0943 1.0943 1.1405 1.1405 1.0671 1.0671 1.0351 1.0351 0.9224 0.9224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.54645728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62681473 PAW double counting = 5707.30405539 -5645.85543904 entropy T*S EENTRO = 0.01262682 eigenvalues EBANDS = -561.81267937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11367670 eV energy without entropy = -90.12630352 energy(sigma->0) = -90.11788564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.6840913E-05 (-0.1113920E-06) number of electron 49.9999941 magnetization augmentation part 2.0486026 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1033.52225086 -Hartree energ DENC = -3004.54615801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62677129 PAW double counting = 5707.12393609 -5645.67532009 entropy T*S EENTRO = 0.01262969 eigenvalues EBANDS = -561.81294457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11368354 eV energy without entropy = -90.12631324 energy(sigma->0) = -90.11789344 -------------------------------------------------------------------------------------------------------- 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 -79.5980 2 -79.4168 3 -79.7387 4 -79.9094 5 -93.1213 6 -92.9658 7 -93.1201 8 -92.6003 9 -39.6846 10 -39.6388 11 -39.4844 12 -39.4774 13 -39.7864 14 -39.7028 15 -39.5872 16 -39.1768 17 -39.4882 18 -44.2447 E-fermi : -5.5900 XC(G=0): -2.6216 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4607 2.00000 2 -23.9959 2.00000 3 -23.6161 2.00000 4 -23.2201 2.00000 5 -14.0913 2.00000 6 -13.3294 2.00000 7 -12.7010 2.00000 8 -11.5509 2.00000 9 -10.4538 2.00000 10 -10.0649 2.00000 11 -9.3916 2.00000 12 -9.2713 2.00000 13 -8.9285 2.00000 14 -8.8721 2.00000 15 -8.2847 2.00000 16 -8.1230 2.00000 17 -7.9350 2.00000 18 -7.3422 2.00000 19 -7.2495 2.00000 20 -6.9569 2.00000 21 -6.7719 2.00000 22 -6.2972 2.00001 23 -6.1330 2.00084 24 -6.0979 2.00193 25 -5.7571 1.99718 26 -0.0624 0.00000 27 0.2553 0.00000 28 0.4464 0.00000 29 0.6607 0.00000 30 0.8565 0.00000 31 1.2289 0.00000 32 1.3281 0.00000 33 1.5221 0.00000 34 1.6148 0.00000 35 1.7316 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4612 2.00000 2 -23.9965 2.00000 3 -23.6165 2.00000 4 -23.2206 2.00000 5 -14.0916 2.00000 6 -13.3298 2.00000 7 -12.7013 2.00000 8 -11.5517 2.00000 9 -10.4525 2.00000 10 -10.0661 2.00000 11 -9.3935 2.00000 12 -9.2715 2.00000 13 -8.9285 2.00000 14 -8.8715 2.00000 15 -8.2851 2.00000 16 -8.1239 2.00000 17 -7.9359 2.00000 18 -7.3426 2.00000 19 -7.2501 2.00000 20 -6.9590 2.00000 21 -6.7729 2.00000 22 -6.2990 2.00001 23 -6.1346 2.00081 24 -6.0956 2.00204 25 -5.7599 2.00344 26 0.1088 0.00000 27 0.2725 0.00000 28 0.4565 0.00000 29 0.6484 0.00000 30 0.7615 0.00000 31 0.9828 0.00000 32 1.2892 0.00000 33 1.4120 0.00000 34 1.6033 0.00000 35 1.6967 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1136835430 eV energy without entropy= -90.1263132372 energy(sigma->0) = -90.11789344 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.976 0.005 4.217 2 1.231 2.977 0.004 4.213 3 1.235 2.975 0.005 4.215 4 1.245 2.960 0.010 4.215 5 0.672 0.957 0.306 1.935 6 0.669 0.957 0.312 1.938 7 0.676 0.968 0.304 1.948 8 0.681 0.957 0.203 1.841 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.432 User time (sec): 158.584 System time (sec): 0.848 Elapsed time (sec): 159.625 Maximum memory used (kb): 892780. Average memory used (kb): N/A Minor page faults: 165293 Major page faults: 0 Voluntary context switches: 2984