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 03:09:16 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 0.471 0.236 0.493- 6 1.64 5 1.64 2 0.593 0.467 0.417- 6 1.64 8 1.66 3 0.314 0.351 0.679- 7 1.64 5 1.65 4 0.358 0.559 0.518- 8 1.64 7 1.64 5 0.331 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.612 0.308 0.450- 12 1.48 11 1.48 1 1.64 2 1.64 7 0.294 0.513 0.662- 13 1.48 14 1.48 3 1.64 4 1.64 8 0.499 0.602 0.444- 16 1.48 17 1.49 4 1.64 2 1.66 9 0.335 0.099 0.660- 5 1.49 10 0.217 0.217 0.481- 5 1.49 11 0.661 0.236 0.330- 6 1.48 12 0.708 0.294 0.561- 6 1.48 13 0.150 0.546 0.658- 7 1.48 14 0.368 0.584 0.769- 7 1.48 15 0.349 0.866 0.469- 18 0.76 16 0.452 0.669 0.321- 8 1.48 17 0.581 0.692 0.530- 8 1.49 18 0.318 0.810 0.510- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471216890 0.235722390 0.492693630 0.592967660 0.467488020 0.417382470 0.314489330 0.351398650 0.678959960 0.358051610 0.559060470 0.517653980 0.331248060 0.222424020 0.577626330 0.611629270 0.307757830 0.449788440 0.293905080 0.513233980 0.661911470 0.498759380 0.601579110 0.444290090 0.335006960 0.098634170 0.660119900 0.217159960 0.217314550 0.481275260 0.660937490 0.235754320 0.330204720 0.708023500 0.294238510 0.561311100 0.149771910 0.546048650 0.657990390 0.367762900 0.584158940 0.769016820 0.349251070 0.866354100 0.469397300 0.451633130 0.668516030 0.321074080 0.580512060 0.692382340 0.530061370 0.317759770 0.810451770 0.510300590 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) 0.47121689 0.23572239 0.49269363 0.59296766 0.46748802 0.41738247 0.31448933 0.35139865 0.67895996 0.35805161 0.55906047 0.51765398 0.33124806 0.22242402 0.57762633 0.61162927 0.30775783 0.44978844 0.29390508 0.51323398 0.66191147 0.49875938 0.60157911 0.44429009 0.33500696 0.09863417 0.66011990 0.21715996 0.21731455 0.48127526 0.66093749 0.23575432 0.33020472 0.70802350 0.29423851 0.56131110 0.14977191 0.54604865 0.65799039 0.36776290 0.58415894 0.76901682 0.34925107 0.86635410 0.46939730 0.45163313 0.66851603 0.32107408 0.58051206 0.69238234 0.53006137 0.31775977 0.81045177 0.51030059 position of ions in cartesian coordinates (Angst): 4.71216890 2.35722390 4.92693630 5.92967660 4.67488020 4.17382470 3.14489330 3.51398650 6.78959960 3.58051610 5.59060470 5.17653980 3.31248060 2.22424020 5.77626330 6.11629270 3.07757830 4.49788440 2.93905080 5.13233980 6.61911470 4.98759380 6.01579110 4.44290090 3.35006960 0.98634170 6.60119900 2.17159960 2.17314550 4.81275260 6.60937490 2.35754320 3.30204720 7.08023500 2.94238510 5.61311100 1.49771910 5.46048650 6.57990390 3.67762900 5.84158940 7.69016820 3.49251070 8.66354100 4.69397300 4.51633130 6.68516030 3.21074080 5.80512060 6.92382340 5.30061370 3.17759770 8.10451770 5.10300590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4054 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3725859E+03 (-0.1431773E+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 = 1111.23498131 -Hartree energ DENC = -2902.00526954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23546543 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01005322 eigenvalues EBANDS = -269.59405773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.58588425 eV energy without entropy = 372.59593747 energy(sigma->0) = 372.58923532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3686957E+03 (-0.3563972E+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 = 1111.23498131 -Hartree energ DENC = -2902.00526954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23546543 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01048888 eigenvalues EBANDS = -638.31033172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.89015235 eV energy without entropy = 3.87966347 energy(sigma->0) = 3.88665606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003694E+03 (-0.1000479E+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 = 1111.23498131 -Hartree energ DENC = -2902.00526954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23546543 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01525622 eigenvalues EBANDS = -738.68450509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.47925367 eV energy without entropy = -96.49450990 energy(sigma->0) = -96.48433908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4568666E+01 (-0.4555445E+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 = 1111.23498131 -Hartree energ DENC = -2902.00526954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23546543 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01818295 eigenvalues EBANDS = -743.25609735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.04791921 eV energy without entropy = -101.06610216 energy(sigma->0) = -101.05398019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9203642E-01 (-0.9198711E-01) number of electron 50.0000059 magnetization augmentation part 2.6948465 magnetization Broyden mixing: rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01 rms(prec ) = 0.27703E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -2902.00526954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23546543 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01788073 eigenvalues EBANDS = -743.34783156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13995563 eV energy without entropy = -101.15783636 energy(sigma->0) = -101.14591587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8607957E+01 (-0.3063192E+01) number of electron 50.0000054 magnetization augmentation part 2.1290050 magnetization Broyden mixing: rms(total) = 0.11877E+01 rms(broyden)= 0.11874E+01 rms(prec ) = 0.13197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 1.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3003.59626496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02723220 PAW double counting = 3159.56800655 -3097.95408810 entropy T*S EENTRO = 0.01699998 eigenvalues EBANDS = -638.46401704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.53199886 eV energy without entropy = -92.54899884 energy(sigma->0) = -92.53766552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8561983E+00 (-0.1690741E+00) number of electron 50.0000054 magnetization augmentation part 2.0422007 magnetization Broyden mixing: rms(total) = 0.47987E+00 rms(broyden)= 0.47981E+00 rms(prec ) = 0.58380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 1.1138 1.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3030.25327538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19585775 PAW double counting = 4882.53943936 -4821.05600995 entropy T*S EENTRO = 0.01502798 eigenvalues EBANDS = -612.98697286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67580060 eV energy without entropy = -91.69082858 energy(sigma->0) = -91.68080993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3750975E+00 (-0.5421918E-01) number of electron 50.0000053 magnetization augmentation part 2.0617505 magnetization Broyden mixing: rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00 rms(prec ) = 0.22167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1941 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3045.94182104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48722322 PAW double counting = 5655.31491986 -5593.84286651 entropy T*S EENTRO = 0.01349821 eigenvalues EBANDS = -598.20178935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30070311 eV energy without entropy = -91.31420132 energy(sigma->0) = -91.30520251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8183058E-01 (-0.1278729E-01) number of electron 50.0000053 magnetization augmentation part 2.0636070 magnetization Broyden mixing: rms(total) = 0.42303E-01 rms(broyden)= 0.42284E-01 rms(prec ) = 0.85530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 2.4349 1.0966 1.0966 1.6655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3061.71483978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47981652 PAW double counting = 5955.62754645 -5894.21024163 entropy T*S EENTRO = 0.01313286 eigenvalues EBANDS = -583.28441945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21887253 eV energy without entropy = -91.23200539 energy(sigma->0) = -91.22325015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.9009420E-02 (-0.4230946E-02) number of electron 50.0000053 magnetization augmentation part 2.0535702 magnetization Broyden mixing: rms(total) = 0.29501E-01 rms(broyden)= 0.29489E-01 rms(prec ) = 0.52901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6698 2.5226 2.5226 0.9621 1.1709 1.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3071.50425798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86220181 PAW double counting = 5971.60748088 -5910.20371303 entropy T*S EENTRO = 0.01318312 eigenvalues EBANDS = -573.85489043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20986311 eV energy without entropy = -91.22304623 energy(sigma->0) = -91.21425748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4775190E-02 (-0.1288640E-02) number of electron 50.0000053 magnetization augmentation part 2.0608394 magnetization Broyden mixing: rms(total) = 0.15571E-01 rms(broyden)= 0.15563E-01 rms(prec ) = 0.30360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6417 2.7579 1.9058 1.9058 0.9572 1.1618 1.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3073.07247017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77425696 PAW double counting = 5885.61753943 -5824.16592510 entropy T*S EENTRO = 0.01321735 eigenvalues EBANDS = -572.25138928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21463830 eV energy without entropy = -91.22785565 energy(sigma->0) = -91.21904408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2590081E-02 (-0.2556525E-03) number of electron 50.0000053 magnetization augmentation part 2.0600281 magnetization Broyden mixing: rms(total) = 0.96336E-02 rms(broyden)= 0.96329E-02 rms(prec ) = 0.18965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7667 3.5171 2.5117 2.0609 1.1533 1.1533 0.9549 1.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3075.87698669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87844305 PAW double counting = 5911.03583617 -5849.58570590 entropy T*S EENTRO = 0.01314241 eigenvalues EBANDS = -569.55208992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21722838 eV energy without entropy = -91.23037079 energy(sigma->0) = -91.22160918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3817411E-02 (-0.1524743E-03) number of electron 50.0000053 magnetization augmentation part 2.0583221 magnetization Broyden mixing: rms(total) = 0.46020E-02 rms(broyden)= 0.45992E-02 rms(prec ) = 0.92517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7794 3.9260 2.3670 2.3670 0.9411 1.1553 1.1553 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3077.67459223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89569296 PAW double counting = 5907.68139905 -5846.22865983 entropy T*S EENTRO = 0.01312832 eigenvalues EBANDS = -567.77814656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22104579 eV energy without entropy = -91.23417411 energy(sigma->0) = -91.22542190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2911842E-02 (-0.5035888E-04) number of electron 50.0000053 magnetization augmentation part 2.0587485 magnetization Broyden mixing: rms(total) = 0.30289E-02 rms(broyden)= 0.30274E-02 rms(prec ) = 0.57870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8981 5.3026 2.6174 2.3956 0.9201 1.2412 1.1909 1.1909 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.14162088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89671991 PAW double counting = 5910.07192061 -5848.61902683 entropy T*S EENTRO = 0.01319356 eigenvalues EBANDS = -567.31527652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22395763 eV energy without entropy = -91.23715119 energy(sigma->0) = -91.22835549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1964845E-02 (-0.3279166E-04) number of electron 50.0000053 magnetization augmentation part 2.0575718 magnetization Broyden mixing: rms(total) = 0.33931E-02 rms(broyden)= 0.33920E-02 rms(prec ) = 0.48250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9115 5.8558 2.7045 2.2642 2.0010 0.9531 0.9531 1.1202 1.1202 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.51914707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90677661 PAW double counting = 5915.59678246 -5854.14747697 entropy T*S EENTRO = 0.01319607 eigenvalues EBANDS = -566.94618608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22592248 eV energy without entropy = -91.23911855 energy(sigma->0) = -91.23032117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1183868E-02 (-0.1965450E-04) number of electron 50.0000053 magnetization augmentation part 2.0584297 magnetization Broyden mixing: rms(total) = 0.83744E-03 rms(broyden)= 0.83561E-03 rms(prec ) = 0.18418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 6.9043 3.2305 2.5502 1.9400 1.4148 0.9491 0.9491 1.1532 1.1532 1.0507 1.0507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.37478560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89187223 PAW double counting = 5909.63511501 -5848.18336917 entropy T*S EENTRO = 0.01318660 eigenvalues EBANDS = -567.07925792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22710635 eV energy without entropy = -91.24029295 energy(sigma->0) = -91.23150188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.6165006E-03 (-0.5228687E-05) number of electron 50.0000053 magnetization augmentation part 2.0585763 magnetization Broyden mixing: rms(total) = 0.96673E-03 rms(broyden)= 0.96649E-03 rms(prec ) = 0.13543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0958 7.2408 3.7437 2.6026 2.4067 1.7687 1.0862 1.0862 1.1268 1.1268 0.9394 1.0110 1.0110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.36541479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89104976 PAW double counting = 5910.10881239 -5848.65704558 entropy T*S EENTRO = 0.01319142 eigenvalues EBANDS = -567.08844855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22772285 eV energy without entropy = -91.24091427 energy(sigma->0) = -91.23211999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.2863786E-03 (-0.3318281E-05) number of electron 50.0000053 magnetization augmentation part 2.0585267 magnetization Broyden mixing: rms(total) = 0.58950E-03 rms(broyden)= 0.58934E-03 rms(prec ) = 0.74781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1234 7.5484 4.3222 2.6218 2.6218 1.7760 1.0643 1.0643 1.3756 1.1659 1.1659 0.9391 0.9391 0.9994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.32827779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88931363 PAW double counting = 5909.71843952 -5848.26666922 entropy T*S EENTRO = 0.01320020 eigenvalues EBANDS = -567.12414807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22800923 eV energy without entropy = -91.24120943 energy(sigma->0) = -91.23240929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5355897E-04 (-0.7420026E-06) number of electron 50.0000053 magnetization augmentation part 2.0583767 magnetization Broyden mixing: rms(total) = 0.29989E-03 rms(broyden)= 0.29970E-03 rms(prec ) = 0.39688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0600 7.7196 4.4423 2.6735 2.4129 1.8313 1.1057 1.1057 1.3198 1.1663 1.1663 0.9995 0.9995 0.9486 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.34833340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89065931 PAW double counting = 5910.65372499 -5849.20235993 entropy T*S EENTRO = 0.01319644 eigenvalues EBANDS = -567.10508270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22806279 eV energy without entropy = -91.24125923 energy(sigma->0) = -91.23246160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1203350E-04 (-0.3095041E-06) number of electron 50.0000053 magnetization augmentation part 2.0583132 magnetization Broyden mixing: rms(total) = 0.21460E-03 rms(broyden)= 0.21441E-03 rms(prec ) = 0.28969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0482 7.8196 4.6375 2.6855 2.3182 1.9405 1.7167 1.0845 1.0845 1.1875 1.1875 1.1072 1.1072 0.9680 0.9680 0.9113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.35358273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89106251 PAW double counting = 5910.83801272 -5849.38670081 entropy T*S EENTRO = 0.01319249 eigenvalues EBANDS = -567.10019151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22807482 eV energy without entropy = -91.24126730 energy(sigma->0) = -91.23247231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1606007E-04 (-0.2002239E-06) number of electron 50.0000053 magnetization augmentation part 2.0583466 magnetization Broyden mixing: rms(total) = 0.14264E-03 rms(broyden)= 0.14260E-03 rms(prec ) = 0.18626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0633 7.9868 4.9121 2.9516 2.6508 2.1407 1.8806 1.1112 1.1112 1.1948 1.1948 1.1077 1.1077 0.9275 0.9275 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.34781222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89080473 PAW double counting = 5910.74798741 -5849.29661492 entropy T*S EENTRO = 0.01319326 eigenvalues EBANDS = -567.10578164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22809088 eV energy without entropy = -91.24128414 energy(sigma->0) = -91.23248863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.5244746E-05 (-0.9400199E-07) number of electron 50.0000053 magnetization augmentation part 2.0583466 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.23498131 -Hartree energ DENC = -3078.34544335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89069004 PAW double counting = 5910.67047404 -5849.21909758 entropy T*S EENTRO = 0.01319431 eigenvalues EBANDS = -567.10804609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22809612 eV energy without entropy = -91.24129044 energy(sigma->0) = -91.23249423 -------------------------------------------------------------------------------------------------------- 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 -79.6970 2 -79.7015 3 -79.7309 4 -79.7257 5 -93.1653 6 -93.0752 7 -93.1582 8 -93.1792 9 -39.6828 10 -39.6378 11 -39.6282 12 -39.5690 13 -39.8185 14 -39.8122 15 -40.4699 16 -39.7422 17 -39.6658 18 -40.5154 E-fermi : -5.6986 XC(G=0): -2.5769 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3578 2.00000 2 -23.8061 2.00000 3 -23.7870 2.00000 4 -23.2449 2.00000 5 -14.2524 2.00000 6 -13.1294 2.00000 7 -12.9620 2.00000 8 -11.0465 2.00000 9 -10.4181 2.00000 10 -9.6361 2.00000 11 -9.5310 2.00000 12 -9.2594 2.00000 13 -9.2092 2.00000 14 -8.9000 2.00000 15 -8.7555 2.00000 16 -8.5612 2.00000 17 -8.1429 2.00000 18 -7.6724 2.00000 19 -7.5405 2.00000 20 -7.2116 2.00000 21 -6.9897 2.00000 22 -6.8461 2.00000 23 -6.2367 2.00095 24 -6.1793 2.00353 25 -5.8643 1.99397 26 0.1953 0.00000 27 0.3429 0.00000 28 0.4575 0.00000 29 0.5818 0.00000 30 0.7625 0.00000 31 1.2345 0.00000 32 1.3776 0.00000 33 1.4949 0.00000 34 1.6211 0.00000 35 1.7910 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3583 2.00000 2 -23.8066 2.00000 3 -23.7875 2.00000 4 -23.2453 2.00000 5 -14.2526 2.00000 6 -13.1298 2.00000 7 -12.9623 2.00000 8 -11.0470 2.00000 9 -10.4170 2.00000 10 -9.6379 2.00000 11 -9.5302 2.00000 12 -9.2608 2.00000 13 -9.2106 2.00000 14 -8.9005 2.00000 15 -8.7551 2.00000 16 -8.5619 2.00000 17 -8.1434 2.00000 18 -7.6736 2.00000 19 -7.5413 2.00000 20 -7.2118 2.00000 21 -6.9907 2.00000 22 -6.8468 2.00000 23 -6.2371 2.00094 24 -6.1789 2.00355 25 -5.8693 2.00495 26 0.2830 0.00000 27 0.3585 0.00000 28 0.4881 0.00000 29 0.6912 0.00000 30 0.7483 0.00000 31 0.9943 0.00000 32 1.2836 0.00000 33 1.4783 0.00000 34 1.7019 0.00000 35 1.7303 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0.02559 -0.15058 -0.66376 Local -1807.38934 -3382.69836 -725.79256 105.55813 174.83278 1153.10340 n-local 15.68245 15.30956 14.39108 -0.36780 0.50109 1.57119 augment 7.41771 6.95351 7.99886 -0.02407 0.10054 0.68552 Kinetic 747.15734 732.32468 762.55012 -1.94999 5.08696 22.31368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0665410 -2.7563530 -1.6398514 0.1518155 -0.1695590 -0.5594344 in kB -4.9131424 -4.4161663 -2.6273327 0.2432353 -0.2716636 -0.8963131 external PRESSURE = -3.9855471 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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3.58052 5.59060 5.17654 -0.025883 -0.008191 0.090853 3.31248 2.22424 5.77626 0.060602 -0.085092 -0.072601 6.11629 3.07758 4.49788 0.092913 -0.124829 0.030477 2.93905 5.13234 6.61911 0.113236 0.048315 -0.155950 4.98759 6.01579 4.44290 0.267924 -0.241948 0.048675 3.35007 0.98634 6.60120 0.054706 0.082227 0.012524 2.17160 2.17315 4.81275 0.081311 0.050313 0.025931 6.60937 2.35754 3.30205 0.024395 0.089135 -0.165594 7.08024 2.94239 5.61311 0.112076 0.026548 0.148862 1.49772 5.46049 6.57990 -0.128821 0.030028 0.065294 3.67763 5.84159 7.69017 -0.029068 -0.022152 0.205947 3.49251 8.66354 4.69397 -0.152611 -0.161103 0.188756 4.51633 6.68516 3.21074 0.297407 -0.106483 -0.261147 5.80512 6.92382 5.30061 -0.082263 -0.015668 -0.017739 3.17760 8.10452 5.10301 0.095107 0.329734 -0.189770 ----------------------------------------------------------------------------------- total drift: -0.006624 0.010541 0.013061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2280961241 eV energy without entropy= -91.2412904387 energy(sigma->0) = -91.23249423 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.983 0.004 4.220 2 1.235 2.968 0.005 4.208 3 1.239 2.968 0.006 4.213 4 1.238 2.974 0.005 4.217 5 0.671 0.953 0.303 1.927 6 0.672 0.962 0.314 1.947 7 0.677 0.967 0.308 1.952 8 0.674 0.949 0.299 1.922 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.154 0.001 0.000 0.154 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.155 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.860 User time (sec): 158.032 System time (sec): 0.828 Elapsed time (sec): 159.024 Maximum memory used (kb): 893832. Average memory used (kb): N/A Minor page faults: 171922 Major page faults: 0 Voluntary context switches: 3782