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 00:32:05 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.213 0.495- 5 1.64 6 1.64 2 0.560 0.452 0.401- 8 1.64 6 1.64 3 0.328 0.355 0.676- 7 1.65 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.102 0.681- 5 1.49 10 0.218 0.209 0.495- 5 1.49 11 0.659 0.233 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.323 0.879 0.414- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.612 0.664 0.535- 8 1.49 18 0.307 0.852 0.482- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472313530 0.213443780 0.494928000 0.560282440 0.452006860 0.401146180 0.328290780 0.354508460 0.676028200 0.368395660 0.584508020 0.538630950 0.335842180 0.216356030 0.586309810 0.603130910 0.299470510 0.444954580 0.296808520 0.515969320 0.669415740 0.506982240 0.599325420 0.450904700 0.339686980 0.101863950 0.680859670 0.218250740 0.209439720 0.494928810 0.659129150 0.232571660 0.324993690 0.701817530 0.305606020 0.556637240 0.150312740 0.538052150 0.656101380 0.351353870 0.575787990 0.794175970 0.323377640 0.878976640 0.414020040 0.475835090 0.678944130 0.329731080 0.611667300 0.663620290 0.535442300 0.306608850 0.852066990 0.481849620 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) 0.47231353 0.21344378 0.49492800 0.56028244 0.45200686 0.40114618 0.32829078 0.35450846 0.67602820 0.36839566 0.58450802 0.53863095 0.33584218 0.21635603 0.58630981 0.60313091 0.29947051 0.44495458 0.29680852 0.51596932 0.66941574 0.50698224 0.59932542 0.45090470 0.33968698 0.10186395 0.68085967 0.21825074 0.20943972 0.49492881 0.65912915 0.23257166 0.32499369 0.70181753 0.30560602 0.55663724 0.15031274 0.53805215 0.65610138 0.35135387 0.57578799 0.79417597 0.32337764 0.87897664 0.41402004 0.47583509 0.67894413 0.32973108 0.61166730 0.66362029 0.53544230 0.30660885 0.85206699 0.48184962 position of ions in cartesian coordinates (Angst): 4.72313530 2.13443780 4.94928000 5.60282440 4.52006860 4.01146180 3.28290780 3.54508460 6.76028200 3.68395660 5.84508020 5.38630950 3.35842180 2.16356030 5.86309810 6.03130910 2.99470510 4.44954580 2.96808520 5.15969320 6.69415740 5.06982240 5.99325420 4.50904700 3.39686980 1.01863950 6.80859670 2.18250740 2.09439720 4.94928810 6.59129150 2.32571660 3.24993690 7.01817530 3.05606020 5.56637240 1.50312740 5.38052150 6.56101380 3.51353870 5.75787990 7.94175970 3.23377640 8.78976640 4.14020040 4.75835090 6.78944130 3.29731080 6.11667300 6.63620290 5.35442300 3.06608850 8.52066990 4.81849620 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3745655E+03 (-0.1428061E+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 = 1076.96323736 -Hartree energ DENC = -2868.48774716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08053890 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01773448 eigenvalues EBANDS = -266.73310565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.56547593 eV energy without entropy = 374.54774145 energy(sigma->0) = 374.55956444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3720551E+03 (-0.3597027E+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 = 1076.96323736 -Hartree energ DENC = -2868.48774716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08053890 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00520263 eigenvalues EBANDS = -638.77565557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.51039415 eV energy without entropy = 2.50519152 energy(sigma->0) = 2.50865994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9919712E+02 (-0.9885788E+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 = 1076.96323736 -Hartree energ DENC = -2868.48774716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08053890 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01448673 eigenvalues EBANDS = -737.98206160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68672777 eV energy without entropy = -96.70121450 energy(sigma->0) = -96.69155668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4540951E+01 (-0.4531620E+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 = 1076.96323736 -Hartree energ DENC = -2868.48774716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08053890 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01874660 eigenvalues EBANDS = -742.52727276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22767906 eV energy without entropy = -101.24642566 energy(sigma->0) = -101.23392793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8998755E-01 (-0.8994868E-01) number of electron 49.9999994 magnetization augmentation part 2.6980056 magnetization Broyden mixing: rms(total) = 0.22672E+01 rms(broyden)= 0.22664E+01 rms(prec ) = 0.27705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -2868.48774716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08053890 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01841819 eigenvalues EBANDS = -742.61693190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31766662 eV energy without entropy = -101.33608480 energy(sigma->0) = -101.32380601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8649758E+01 (-0.3084047E+01) number of electron 49.9999995 magnetization augmentation part 2.1295316 magnetization Broyden mixing: rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01 rms(prec ) = 0.13219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -2970.35715890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90790343 PAW double counting = 3153.36798732 -3091.75554916 entropy T*S EENTRO = 0.01713693 eigenvalues EBANDS = -637.44661685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66790867 eV energy without entropy = -92.68504561 energy(sigma->0) = -92.67362098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8669629E+00 (-0.1714266E+00) number of electron 49.9999994 magnetization augmentation part 2.0436959 magnetization Broyden mixing: rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00 rms(prec ) = 0.58365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1129 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -2996.72126429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08368330 PAW double counting = 4865.63015904 -4804.14131022 entropy T*S EENTRO = 0.01531633 eigenvalues EBANDS = -612.26591854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80094580 eV energy without entropy = -91.81626214 energy(sigma->0) = -91.80605125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3770306E+00 (-0.5452111E-01) number of electron 49.9999995 magnetization augmentation part 2.0626737 magnetization Broyden mixing: rms(total) = 0.16273E+00 rms(broyden)= 0.16272E+00 rms(prec ) = 0.22208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1944 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3012.39369716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38699785 PAW double counting = 5634.38573183 -5572.90767782 entropy T*S EENTRO = 0.01419382 eigenvalues EBANDS = -597.50785228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42391520 eV energy without entropy = -91.43810902 energy(sigma->0) = -91.42864647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8220277E-01 (-0.1308082E-01) number of electron 49.9999994 magnetization augmentation part 2.0648262 magnetization Broyden mixing: rms(total) = 0.42420E-01 rms(broyden)= 0.42398E-01 rms(prec ) = 0.85880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5858 2.4469 1.0964 1.0964 1.7033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3028.18502771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38931086 PAW double counting = 5934.90219576 -5873.47671198 entropy T*S EENTRO = 0.01417473 eigenvalues EBANDS = -582.58404266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34171243 eV energy without entropy = -91.35588716 energy(sigma->0) = -91.34643734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8864717E-02 (-0.4597374E-02) number of electron 49.9999994 magnetization augmentation part 2.0541583 magnetization Broyden mixing: rms(total) = 0.30361E-01 rms(broyden)= 0.30349E-01 rms(prec ) = 0.53367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6500 2.4864 2.4864 0.9524 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3038.23404142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78176989 PAW double counting = 5947.37374078 -5885.96324946 entropy T*S EENTRO = 0.01449961 eigenvalues EBANDS = -572.90395568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33284771 eV energy without entropy = -91.34734733 energy(sigma->0) = -91.33768092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4499604E-02 (-0.1307205E-02) number of electron 49.9999994 magnetization augmentation part 2.0615522 magnetization Broyden mixing: rms(total) = 0.14396E-01 rms(broyden)= 0.14388E-01 rms(prec ) = 0.29983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6688 2.8185 1.9631 1.9631 0.9507 1.1586 1.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3039.37389428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68235017 PAW double counting = 5865.04450729 -5803.58619778 entropy T*S EENTRO = 0.01442775 eigenvalues EBANDS = -571.71692902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33734732 eV energy without entropy = -91.35177507 energy(sigma->0) = -91.34215657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2981135E-02 (-0.3042149E-03) number of electron 49.9999994 magnetization augmentation part 2.0619989 magnetization Broyden mixing: rms(total) = 0.11594E-01 rms(broyden)= 0.11593E-01 rms(prec ) = 0.19658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7833 3.6275 2.5579 2.0077 0.9892 1.0040 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3042.44886928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78350510 PAW double counting = 5882.70662227 -5821.24534098 entropy T*S EENTRO = 0.01438631 eigenvalues EBANDS = -568.74902044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34032845 eV energy without entropy = -91.35471477 energy(sigma->0) = -91.34512389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3798863E-02 (-0.1605265E-03) number of electron 49.9999994 magnetization augmentation part 2.0592498 magnetization Broyden mixing: rms(total) = 0.42983E-02 rms(broyden)= 0.42945E-02 rms(prec ) = 0.87325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 4.5952 2.5749 2.1655 1.5154 1.1574 1.1574 0.9616 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.06861409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80041878 PAW double counting = 5884.69972654 -5823.24016980 entropy T*S EENTRO = 0.01443512 eigenvalues EBANDS = -567.14831242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34412732 eV energy without entropy = -91.35856244 energy(sigma->0) = -91.34893902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3380286E-02 (-0.5707983E-04) number of electron 49.9999994 magnetization augmentation part 2.0589000 magnetization Broyden mixing: rms(total) = 0.35473E-02 rms(broyden)= 0.35456E-02 rms(prec ) = 0.55723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9334 5.5316 2.6721 2.3591 1.5491 0.9216 1.0960 1.0960 1.0874 1.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.69413319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80743495 PAW double counting = 5891.13347062 -5829.67485621 entropy T*S EENTRO = 0.01446273 eigenvalues EBANDS = -566.53227506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34750760 eV energy without entropy = -91.36197034 energy(sigma->0) = -91.35232851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1579061E-02 (-0.1572061E-04) number of electron 49.9999994 magnetization augmentation part 2.0583938 magnetization Broyden mixing: rms(total) = 0.35635E-02 rms(broyden)= 0.35631E-02 rms(prec ) = 0.48766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0216 6.3882 2.8637 2.4248 1.9915 1.2072 1.2072 0.9486 0.9486 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.89947062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81224178 PAW double counting = 5891.91134632 -5830.45446122 entropy T*S EENTRO = 0.01444272 eigenvalues EBANDS = -566.33157421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34908666 eV energy without entropy = -91.36352938 energy(sigma->0) = -91.35390090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1233083E-02 (-0.3555162E-04) number of electron 49.9999994 magnetization augmentation part 2.0597664 magnetization Broyden mixing: rms(total) = 0.20576E-02 rms(broyden)= 0.20554E-02 rms(prec ) = 0.27631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0250 6.9173 3.2559 2.5321 1.9892 1.1507 1.1507 1.2093 0.9543 0.9543 1.0806 1.0806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.69600102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79554803 PAW double counting = 5883.85475664 -5822.39458342 entropy T*S EENTRO = 0.01441760 eigenvalues EBANDS = -566.52284614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35031975 eV energy without entropy = -91.36473735 energy(sigma->0) = -91.35512562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2655810E-03 (-0.6500896E-05) number of electron 49.9999994 magnetization augmentation part 2.0596514 magnetization Broyden mixing: rms(total) = 0.12011E-02 rms(broyden)= 0.12006E-02 rms(prec ) = 0.15763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 7.0810 3.5537 2.6307 2.2669 1.6530 1.1398 1.1398 1.0944 1.0944 0.9117 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.72677338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79725931 PAW double counting = 5885.75832759 -5824.29896811 entropy T*S EENTRO = 0.01443907 eigenvalues EBANDS = -566.49325835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35058533 eV energy without entropy = -91.36502440 energy(sigma->0) = -91.35539835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2562089E-03 (-0.4134383E-05) number of electron 49.9999994 magnetization augmentation part 2.0595813 magnetization Broyden mixing: rms(total) = 0.10423E-02 rms(broyden)= 0.10421E-02 rms(prec ) = 0.12875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0440 7.3599 4.1720 2.6269 2.4061 1.8684 1.1604 1.1604 1.0799 1.0799 0.9209 0.9209 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.68408627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79537952 PAW double counting = 5885.35116092 -5823.89153338 entropy T*S EENTRO = 0.01444041 eigenvalues EBANDS = -566.53459129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35084154 eV energy without entropy = -91.36528194 energy(sigma->0) = -91.35565501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5059939E-04 (-0.7731844E-06) number of electron 49.9999994 magnetization augmentation part 2.0594178 magnetization Broyden mixing: rms(total) = 0.41087E-03 rms(broyden)= 0.41068E-03 rms(prec ) = 0.54015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0357 7.6201 4.2874 2.6925 2.4541 1.8367 1.0570 1.0570 1.1714 1.1714 1.0927 1.0927 0.9531 1.0072 1.0072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.69630966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79645539 PAW double counting = 5886.22009559 -5824.76085467 entropy T*S EENTRO = 0.01443617 eigenvalues EBANDS = -566.52310351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35089214 eV energy without entropy = -91.36532830 energy(sigma->0) = -91.35570419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3694795E-04 (-0.1100655E-05) number of electron 49.9999994 magnetization augmentation part 2.0593963 magnetization Broyden mixing: rms(total) = 0.33407E-03 rms(broyden)= 0.33362E-03 rms(prec ) = 0.43395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9968 7.7527 4.5205 2.6174 2.6174 1.8076 1.5460 0.9913 0.9913 1.1413 1.1413 1.0855 1.0855 0.9333 0.9333 0.7872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.69664159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79652445 PAW double counting = 5886.33316625 -5824.87398204 entropy T*S EENTRO = 0.01443087 eigenvalues EBANDS = -566.52281558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35092909 eV energy without entropy = -91.36535995 energy(sigma->0) = -91.35573937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1123134E-04 (-0.2276603E-06) number of electron 49.9999994 magnetization augmentation part 2.0593832 magnetization Broyden mixing: rms(total) = 0.32634E-03 rms(broyden)= 0.32632E-03 rms(prec ) = 0.41543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0179 7.9115 4.7444 2.7784 2.6852 1.9266 1.9266 1.0543 1.0543 1.1841 1.1841 1.0985 1.0985 0.9312 0.9312 0.8889 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.69860575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79666732 PAW double counting = 5886.58884386 -5825.12975093 entropy T*S EENTRO = 0.01443178 eigenvalues EBANDS = -566.52091516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35094032 eV energy without entropy = -91.36537210 energy(sigma->0) = -91.35575091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.6760488E-05 (-0.1489163E-06) number of electron 49.9999994 magnetization augmentation part 2.0593832 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.96323736 -Hartree energ DENC = -3044.69939866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79672135 PAW double counting = 5886.76129101 -5825.30225308 entropy T*S EENTRO = 0.01443450 eigenvalues EBANDS = -566.52013075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35094708 eV energy without entropy = -91.36538158 energy(sigma->0) = -91.35575858 -------------------------------------------------------------------------------------------------------- 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 -79.6845 2 -79.7155 3 -79.7195 4 -79.7423 5 -93.1449 6 -93.1343 7 -93.1537 8 -93.1561 9 -39.6852 10 -39.6569 11 -39.6898 12 -39.6388 13 -39.6942 14 -39.6890 15 -40.4052 16 -39.6987 17 -39.6777 18 -40.4145 E-fermi : -5.7281 XC(G=0): -2.5954 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3202 2.00000 2 -23.8000 2.00000 3 -23.7865 2.00000 4 -23.2445 2.00000 5 -14.2725 2.00000 6 -13.0567 2.00000 7 -13.0217 2.00000 8 -11.0448 2.00000 9 -10.2984 2.00000 10 -9.6771 2.00000 11 -9.4244 2.00000 12 -9.1983 2.00000 13 -9.1464 2.00000 14 -8.9802 2.00000 15 -8.7960 2.00000 16 -8.4823 2.00000 17 -8.1171 2.00000 18 -7.7022 2.00000 19 -7.6118 2.00000 20 -7.1535 2.00000 21 -6.9605 2.00000 22 -6.8414 2.00000 23 -6.2413 2.00172 24 -6.1773 2.00668 25 -5.8908 1.98679 26 0.1888 0.00000 27 0.4051 0.00000 28 0.4920 0.00000 29 0.5981 0.00000 30 0.7579 0.00000 31 1.3003 0.00000 32 1.4118 0.00000 33 1.5017 0.00000 34 1.5296 0.00000 35 1.7714 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3206 2.00000 2 -23.8005 2.00000 3 -23.7870 2.00000 4 -23.2451 2.00000 5 -14.2727 2.00000 6 -13.0571 2.00000 7 -13.0220 2.00000 8 -11.0453 2.00000 9 -10.2967 2.00000 10 -9.6791 2.00000 11 -9.4242 2.00000 12 -9.1993 2.00000 13 -9.1473 2.00000 14 -8.9807 2.00000 15 -8.7960 2.00000 16 -8.4828 2.00000 17 -8.1176 2.00000 18 -7.7028 2.00000 19 -7.6129 2.00000 20 -7.1548 2.00000 21 -6.9614 2.00000 22 -6.8424 2.00000 23 -6.2383 2.00184 24 -6.1770 2.00672 25 -5.8983 2.00380 26 0.3178 0.00000 27 0.3417 0.00000 28 0.5978 0.00000 29 0.6725 0.00000 30 0.7251 0.00000 31 0.9387 0.00000 32 1.4326 0.00000 33 1.4604 0.00000 34 1.6753 0.00000 35 1.7238 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3509470769 eV energy without entropy= -91.3653815765 energy(sigma->0) = -91.35575858 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.215 2 1.236 2.974 0.005 4.214 3 1.237 2.969 0.005 4.211 4 1.236 2.974 0.005 4.215 5 0.672 0.954 0.304 1.930 6 0.672 0.956 0.306 1.934 7 0.673 0.957 0.306 1.937 8 0.673 0.955 0.304 1.932 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 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 157.821 User time (sec): 157.065 System time (sec): 0.756 Elapsed time (sec): 157.987 Maximum memory used (kb): 892344. Average memory used (kb): N/A Minor page faults: 133585 Major page faults: 0 Voluntary context switches: 2018