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 09:54:02 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 0.473 0.210 0.495- 6 1.64 5 1.65 2 0.571 0.449 0.413- 8 1.64 6 1.64 3 0.323 0.353 0.671- 5 1.64 7 1.64 4 0.373 0.584 0.539- 7 1.64 8 1.64 5 0.334 0.214 0.583- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.607 0.293 0.448- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.515 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.334 0.101 0.678- 5 1.48 10 0.219 0.207 0.487- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.707 0.288 0.558- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.569 0.794- 7 1.49 15 0.313 0.919 0.438- 18 0.75 16 0.480 0.669 0.327- 8 1.48 17 0.614 0.669 0.533- 8 1.49 18 0.275 0.859 0.462- 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) 0.472880810 0.210470030 0.495224310 0.571088700 0.448973160 0.413131120 0.322862140 0.352674390 0.670543040 0.373028670 0.583747380 0.538630960 0.333505310 0.214308900 0.582540000 0.606729660 0.292583610 0.447880960 0.300451440 0.515497260 0.669292380 0.512333160 0.596947410 0.452268970 0.334101480 0.100650830 0.677954370 0.219283880 0.207481040 0.487438620 0.657935110 0.229382520 0.323837350 0.707352700 0.288421530 0.557645290 0.155179990 0.546173290 0.660359330 0.361235360 0.568960730 0.794108880 0.312855630 0.919198910 0.438425220 0.479850150 0.669001310 0.326675680 0.614263390 0.669341210 0.533047070 0.275148640 0.858704380 0.462054100 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) 0.47288081 0.21047003 0.49522431 0.57108870 0.44897316 0.41313112 0.32286214 0.35267439 0.67054304 0.37302867 0.58374738 0.53863096 0.33350531 0.21430890 0.58254000 0.60672966 0.29258361 0.44788096 0.30045144 0.51549726 0.66929238 0.51233316 0.59694741 0.45226897 0.33410148 0.10065083 0.67795437 0.21928388 0.20748104 0.48743862 0.65793511 0.22938252 0.32383735 0.70735270 0.28842153 0.55764529 0.15517999 0.54617329 0.66035933 0.36123536 0.56896073 0.79410888 0.31285563 0.91919891 0.43842522 0.47985015 0.66900131 0.32667568 0.61426339 0.66934121 0.53304707 0.27514864 0.85870438 0.46205410 position of ions in cartesian coordinates (Angst): 4.72880810 2.10470030 4.95224310 5.71088700 4.48973160 4.13131120 3.22862140 3.52674390 6.70543040 3.73028670 5.83747380 5.38630960 3.33505310 2.14308900 5.82540000 6.06729660 2.92583610 4.47880960 3.00451440 5.15497260 6.69292380 5.12333160 5.96947410 4.52268970 3.34101480 1.00650830 6.77954370 2.19283880 2.07481040 4.87438620 6.57935110 2.29382520 3.23837350 7.07352700 2.88421530 5.57645290 1.55179990 5.46173290 6.60359330 3.61235360 5.68960730 7.94108880 3.12855630 9.19198910 4.38425220 4.79850150 6.69001310 3.26675680 6.14263390 6.69341210 5.33047070 2.75148640 8.58704380 4.62054100 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1345 Maximum index for augmentation-charges 4061 (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) : 0.3743174E+03 (-0.1428303E+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 = 1070.19774765 -Hartree energ DENC = -2861.12649514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06598089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02002777 eigenvalues EBANDS = -267.56472062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.31735854 eV energy without entropy = 374.29733077 energy(sigma->0) = 374.31068262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3709705E+03 (-0.3583183E+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 = 1070.19774765 -Hartree energ DENC = -2861.12649514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06598089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146359 eigenvalues EBANDS = -638.51661915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.34689583 eV energy without entropy = 3.34543225 energy(sigma->0) = 3.34640797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1001142E+03 (-0.9979132E+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 = 1070.19774765 -Hartree energ DENC = -2861.12649514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06598089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01406234 eigenvalues EBANDS = -738.64344338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76732965 eV energy without entropy = -96.78139199 energy(sigma->0) = -96.77201710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4530752E+01 (-0.4520008E+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 = 1070.19774765 -Hartree energ DENC = -2861.12649514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06598089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01713115 eigenvalues EBANDS = -743.17726378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29808124 eV energy without entropy = -101.31521239 energy(sigma->0) = -101.30379162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8913851E-01 (-0.8909896E-01) number of electron 50.0000028 magnetization augmentation part 2.7047624 magnetization Broyden mixing: rms(total) = 0.22752E+01 rms(broyden)= 0.22743E+01 rms(prec ) = 0.27786E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -2861.12649514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06598089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01681955 eigenvalues EBANDS = -743.26609069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38721974 eV energy without entropy = -101.40403930 energy(sigma->0) = -101.39282626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8700260E+01 (-0.3100309E+01) number of electron 50.0000024 magnetization augmentation part 2.1361852 magnetization Broyden mixing: rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01 rms(prec ) = 0.13246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -2963.32106232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92008946 PAW double counting = 3162.58974918 -3100.99017610 entropy T*S EENTRO = 0.01742257 eigenvalues EBANDS = -637.73588176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68696012 eV energy without entropy = -92.70438269 energy(sigma->0) = -92.69276764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8747782E+00 (-0.1717312E+00) number of electron 50.0000024 magnetization augmentation part 2.0500264 magnetization Broyden mixing: rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00 rms(prec ) = 0.58310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 1.1141 1.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -2989.82183051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11582941 PAW double counting = 4888.69372334 -4827.22369605 entropy T*S EENTRO = 0.01523466 eigenvalues EBANDS = -612.42434159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81218190 eV energy without entropy = -91.82741655 energy(sigma->0) = -91.81726012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3762905E+00 (-0.5439149E-01) number of electron 50.0000024 magnetization augmentation part 2.0684244 magnetization Broyden mixing: rms(total) = 0.16221E+00 rms(broyden)= 0.16220E+00 rms(prec ) = 0.22092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1928 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3005.44114883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42531977 PAW double counting = 5664.14361037 -5602.68771084 entropy T*S EENTRO = 0.01389922 eigenvalues EBANDS = -597.72275990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43589136 eV energy without entropy = -91.44979058 energy(sigma->0) = -91.44052443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8087120E-01 (-0.1316533E-01) number of electron 50.0000024 magnetization augmentation part 2.0709688 magnetization Broyden mixing: rms(total) = 0.42157E-01 rms(broyden)= 0.42136E-01 rms(prec ) = 0.84833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5788 2.4380 1.0988 1.0988 1.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3021.10367504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42710981 PAW double counting = 5964.10542176 -5902.70249596 entropy T*S EENTRO = 0.01386335 eigenvalues EBANDS = -582.92814293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35502016 eV energy without entropy = -91.36888351 energy(sigma->0) = -91.35964128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8176046E-02 (-0.4548012E-02) number of electron 50.0000024 magnetization augmentation part 2.0600400 magnetization Broyden mixing: rms(total) = 0.30521E-01 rms(broyden)= 0.30509E-01 rms(prec ) = 0.53089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 2.4864 2.4864 0.9489 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3031.00930086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81831297 PAW double counting = 5977.96206082 -5916.57478902 entropy T*S EENTRO = 0.01417224 eigenvalues EBANDS = -573.39019910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34684411 eV energy without entropy = -91.36101635 energy(sigma->0) = -91.35156819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4688038E-02 (-0.1368371E-02) number of electron 50.0000024 magnetization augmentation part 2.0678406 magnetization Broyden mixing: rms(total) = 0.14548E-01 rms(broyden)= 0.14539E-01 rms(prec ) = 0.29740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 2.8316 1.9704 1.9704 0.9401 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3032.08812895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71832827 PAW double counting = 5896.74220671 -5835.30635563 entropy T*S EENTRO = 0.01409976 eigenvalues EBANDS = -572.26458115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35153215 eV energy without entropy = -91.36563191 energy(sigma->0) = -91.35623207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2951630E-02 (-0.2864046E-03) number of electron 50.0000024 magnetization augmentation part 2.0681328 magnetization Broyden mixing: rms(total) = 0.11462E-01 rms(broyden)= 0.11461E-01 rms(prec ) = 0.19357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8191 3.7786 2.5454 2.1006 1.1611 1.1611 0.9439 1.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3035.13353712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82041410 PAW double counting = 5914.74170984 -5853.30362069 entropy T*S EENTRO = 0.01408500 eigenvalues EBANDS = -569.32643376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35448378 eV energy without entropy = -91.36856878 energy(sigma->0) = -91.35917878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.3828452E-02 (-0.2477323E-03) number of electron 50.0000024 magnetization augmentation part 2.0643588 magnetization Broyden mixing: rms(total) = 0.51284E-02 rms(broyden)= 0.51227E-02 rms(prec ) = 0.89982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9271 4.7558 2.5770 2.2141 1.6304 1.1444 1.1444 0.9754 0.9754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3036.99884898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84966025 PAW double counting = 5920.20294221 -5858.76904227 entropy T*S EENTRO = 0.01413846 eigenvalues EBANDS = -567.49006076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35831223 eV energy without entropy = -91.37245070 energy(sigma->0) = -91.36302505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3311026E-02 (-0.6091906E-04) number of electron 50.0000024 magnetization augmentation part 2.0653779 magnetization Broyden mixing: rms(total) = 0.24734E-02 rms(broyden)= 0.24721E-02 rms(prec ) = 0.44434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 5.7866 2.7306 2.3497 1.7233 0.9349 1.0714 1.0714 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.29823377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83984585 PAW double counting = 5920.62457593 -5859.18869887 entropy T*S EENTRO = 0.01413898 eigenvalues EBANDS = -567.18615022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36162326 eV energy without entropy = -91.37576223 energy(sigma->0) = -91.36633625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1481942E-02 (-0.1277225E-04) number of electron 50.0000024 magnetization augmentation part 2.0651361 magnetization Broyden mixing: rms(total) = 0.19405E-02 rms(broyden)= 0.19402E-02 rms(prec ) = 0.31024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0446 6.4058 2.8326 2.2479 2.2479 1.1488 1.1488 0.9533 0.9793 1.2722 1.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.46599214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84308228 PAW double counting = 5920.78790046 -5859.35370581 entropy T*S EENTRO = 0.01413692 eigenvalues EBANDS = -567.02142576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36310520 eV energy without entropy = -91.37724212 energy(sigma->0) = -91.36781751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1130455E-02 (-0.1871539E-04) number of electron 50.0000024 magnetization augmentation part 2.0657779 magnetization Broyden mixing: rms(total) = 0.14653E-02 rms(broyden)= 0.14643E-02 rms(prec ) = 0.20105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0316 6.8991 3.2737 2.5353 2.0254 1.3066 0.9407 0.9407 1.1558 1.1558 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.34083004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83245126 PAW double counting = 5915.66019836 -5854.22389695 entropy T*S EENTRO = 0.01412433 eigenvalues EBANDS = -567.13918146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36423566 eV energy without entropy = -91.37835998 energy(sigma->0) = -91.36894377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1584700E-03 (-0.1324036E-05) number of electron 50.0000024 magnetization augmentation part 2.0657483 magnetization Broyden mixing: rms(total) = 0.10800E-02 rms(broyden)= 0.10799E-02 rms(prec ) = 0.14476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1039 7.2436 3.6233 2.6040 2.2808 1.7430 1.3107 1.3107 1.1428 1.1428 0.9650 0.9650 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.36677271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83395171 PAW double counting = 5917.18985685 -5855.75400145 entropy T*S EENTRO = 0.01412966 eigenvalues EBANDS = -567.11445704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36439413 eV energy without entropy = -91.37852378 energy(sigma->0) = -91.36910401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2567835E-03 (-0.7466082E-05) number of electron 50.0000024 magnetization augmentation part 2.0654845 magnetization Broyden mixing: rms(total) = 0.10719E-02 rms(broyden)= 0.10711E-02 rms(prec ) = 0.13867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0579 7.4155 4.1807 2.5363 2.5363 1.8312 1.1388 1.1388 1.0501 1.0501 0.9304 0.9304 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.34590999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83371845 PAW double counting = 5917.63816654 -5856.20241701 entropy T*S EENTRO = 0.01413874 eigenvalues EBANDS = -567.13524649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36465091 eV energy without entropy = -91.37878965 energy(sigma->0) = -91.36936382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1552363E-04 (-0.7508247E-06) number of electron 50.0000024 magnetization augmentation part 2.0655070 magnetization Broyden mixing: rms(total) = 0.50817E-03 rms(broyden)= 0.50810E-03 rms(prec ) = 0.66075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0330 7.6097 4.3332 2.6502 2.4794 1.8908 1.0678 1.0678 1.1561 1.1561 1.0597 1.0597 0.9901 0.9901 0.9506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.33691467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83320668 PAW double counting = 5917.33282890 -5855.89698167 entropy T*S EENTRO = 0.01413287 eigenvalues EBANDS = -567.14383739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36466643 eV energy without entropy = -91.37879930 energy(sigma->0) = -91.36937739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2610882E-04 (-0.1336457E-05) number of electron 50.0000024 magnetization augmentation part 2.0654358 magnetization Broyden mixing: rms(total) = 0.27753E-03 rms(broyden)= 0.27684E-03 rms(prec ) = 0.36842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0447 7.8232 4.6336 2.6286 2.6286 1.8561 1.8561 0.9808 0.9808 1.1387 1.1387 1.1140 1.1140 0.9357 0.9357 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.34851202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83395818 PAW double counting = 5917.69909077 -5856.26345863 entropy T*S EENTRO = 0.01413035 eigenvalues EBANDS = -567.13280004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36469254 eV energy without entropy = -91.37882290 energy(sigma->0) = -91.36940266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2171384E-04 (-0.4839222E-06) number of electron 50.0000024 magnetization augmentation part 2.0654568 magnetization Broyden mixing: rms(total) = 0.42096E-03 rms(broyden)= 0.42089E-03 rms(prec ) = 0.53446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0338 7.9481 4.9362 2.9939 2.5789 2.0097 2.0097 0.9858 0.9858 1.1367 1.1367 1.0890 1.0890 0.9420 0.9420 0.8786 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.34704779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83383467 PAW double counting = 5917.77849702 -5856.34290957 entropy T*S EENTRO = 0.01412945 eigenvalues EBANDS = -567.13411688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36471426 eV energy without entropy = -91.37884371 energy(sigma->0) = -91.36942407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2412491E-05 (-0.6711207E-07) number of electron 50.0000024 magnetization augmentation part 2.0654568 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.19774765 -Hartree energ DENC = -3037.34661013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83385553 PAW double counting = 5917.87839820 -5856.44280159 entropy T*S EENTRO = 0.01413108 eigenvalues EBANDS = -567.13458862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36471667 eV energy without entropy = -91.37884775 energy(sigma->0) = -91.36942703 -------------------------------------------------------------------------------------------------------- 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 -79.7050 2 -79.7276 3 -79.7416 4 -79.7449 5 -93.1502 6 -93.1366 7 -93.1671 8 -93.1459 9 -39.6898 10 -39.6661 11 -39.6724 12 -39.6371 13 -39.7083 14 -39.6826 15 -40.4066 16 -39.6729 17 -39.6622 18 -40.4068 E-fermi : -5.7029 XC(G=0): -2.6026 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3333 2.00000 2 -23.8106 2.00000 3 -23.8039 2.00000 4 -23.2589 2.00000 5 -14.3272 2.00000 6 -13.1147 2.00000 7 -13.0614 2.00000 8 -11.1034 2.00000 9 -10.2669 2.00000 10 -9.6395 2.00000 11 -9.3378 2.00000 12 -9.2036 2.00000 13 -9.1150 2.00000 14 -9.0840 2.00000 15 -8.7926 2.00000 16 -8.5604 2.00000 17 -8.1707 2.00000 18 -7.6638 2.00000 19 -7.5700 2.00000 20 -7.2040 2.00000 21 -7.0289 2.00000 22 -6.8669 2.00000 23 -6.1996 2.00249 24 -6.1707 2.00461 25 -5.8654 1.98644 26 0.1565 0.00000 27 0.3961 0.00000 28 0.5264 0.00000 29 0.5799 0.00000 30 0.7604 0.00000 31 1.2979 0.00000 32 1.4215 0.00000 33 1.4918 0.00000 34 1.5935 0.00000 35 1.7882 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3338 2.00000 2 -23.8110 2.00000 3 -23.8043 2.00000 4 -23.2595 2.00000 5 -14.3274 2.00000 6 -13.1149 2.00000 7 -13.0619 2.00000 8 -11.1038 2.00000 9 -10.2653 2.00000 10 -9.6416 2.00000 11 -9.3374 2.00000 12 -9.2050 2.00000 13 -9.1156 2.00000 14 -9.0845 2.00000 15 -8.7928 2.00000 16 -8.5608 2.00000 17 -8.1714 2.00000 18 -7.6642 2.00000 19 -7.5712 2.00000 20 -7.2054 2.00000 21 -7.0294 2.00000 22 -6.8678 2.00000 23 -6.1978 2.00259 24 -6.1705 2.00463 25 -5.8722 2.00211 26 0.2898 0.00000 27 0.3418 0.00000 28 0.5565 0.00000 29 0.6979 0.00000 30 0.7442 0.00000 31 0.9463 0.00000 32 1.4062 0.00000 33 1.5839 0.00000 34 1.6811 0.00000 35 1.7161 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.343E+02 0.185E+03 0.574E+02 0.350E+02 -.202E+03 -.651E+02 -.884E+00 0.167E+02 0.782E+01 0.247E-04 0.766E-03 0.401E-03 -.133E+03 -.434E+02 0.147E+03 0.138E+03 0.449E+02 -.162E+03 -.455E+01 -.149E+01 0.149E+02 0.306E-03 0.231E-03 -.661E-03 0.854E+02 0.530E+02 -.182E+03 -.831E+02 -.579E+02 0.200E+03 -.235E+01 0.491E+01 -.177E+02 -.600E-04 -.472E-04 0.675E-03 0.933E+02 -.160E+03 0.235E+02 -.106E+03 0.171E+03 -.325E+02 0.131E+02 -.107E+02 0.893E+01 0.336E-03 -.138E-03 0.157E-03 0.114E+03 0.138E+03 -.216E+02 -.116E+03 -.141E+03 0.216E+02 0.269E+01 0.230E+01 -.159E-01 -.107E-02 0.655E-03 0.114E-02 -.166E+03 0.807E+02 0.427E+02 0.169E+03 -.821E+02 -.427E+02 -.322E+01 0.147E+01 0.168E-01 0.692E-03 0.188E-02 -.626E-03 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--------------------------------------------------- free energy TOTEN = -91.3647166681 eV energy without entropy= -91.3788477489 energy(sigma->0) = -91.36942703 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.234 2.980 0.005 4.218 3 1.236 2.975 0.005 4.215 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.306 1.934 6 0.671 0.957 0.309 1.937 7 0.673 0.957 0.306 1.936 8 0.672 0.957 0.308 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 157.431 User time (sec): 156.671 System time (sec): 0.760 Elapsed time (sec): 157.607 Maximum memory used (kb): 890560. Average memory used (kb): N/A Minor page faults: 131871 Major page faults: 0 Voluntary context switches: 2199