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 01:36:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.467 0.235 0.490- 5 1.64 6 1.64 2 0.519 0.486 0.404- 6 1.63 8 1.66 3 0.321 0.356 0.681- 7 1.64 5 1.65 4 0.342 0.603 0.578- 18 0.97 7 1.65 5 0.328 0.228 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.278 0.513 0.701- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.531 0.652 0.401- 16 1.47 17 1.48 15 1.50 2 1.66 9 0.330 0.102 0.656- 5 1.49 10 0.211 0.232 0.485- 5 1.49 11 0.644 0.283 0.319- 6 1.48 12 0.684 0.352 0.551- 6 1.49 13 0.131 0.532 0.693- 7 1.49 14 0.342 0.560 0.827- 7 1.48 15 0.406 0.735 0.395- 8 1.50 16 0.594 0.683 0.271- 8 1.47 17 0.607 0.702 0.518- 8 1.48 18 0.292 0.677 0.543- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467336750 0.235058000 0.490079720 0.519287250 0.486302150 0.403645620 0.320902370 0.355898150 0.681323470 0.341885660 0.602751000 0.578026520 0.328496300 0.228270360 0.577069820 0.583368500 0.340913950 0.441291890 0.278474500 0.513235410 0.700959790 0.531136910 0.652073410 0.400564310 0.330176210 0.102362590 0.656155330 0.210790630 0.232277900 0.485488770 0.644220220 0.283370180 0.319159040 0.683925630 0.352224930 0.551127300 0.130753340 0.531553650 0.693459750 0.341832660 0.559815750 0.826822650 0.405727570 0.734846310 0.394935440 0.593652910 0.682543000 0.270547740 0.606592750 0.701574240 0.517596930 0.291525940 0.677446960 0.542803890 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) 0.46733675 0.23505800 0.49007972 0.51928725 0.48630215 0.40364562 0.32090237 0.35589815 0.68132347 0.34188566 0.60275100 0.57802652 0.32849630 0.22827036 0.57706982 0.58336850 0.34091395 0.44129189 0.27847450 0.51323541 0.70095979 0.53113691 0.65207341 0.40056431 0.33017621 0.10236259 0.65615533 0.21079063 0.23227790 0.48548877 0.64422022 0.28337018 0.31915904 0.68392563 0.35222493 0.55112730 0.13075334 0.53155365 0.69345975 0.34183266 0.55981575 0.82682265 0.40572757 0.73484631 0.39493544 0.59365291 0.68254300 0.27054774 0.60659275 0.70157424 0.51759693 0.29152594 0.67744696 0.54280389 position of ions in cartesian coordinates (Angst): 4.67336750 2.35058000 4.90079720 5.19287250 4.86302150 4.03645620 3.20902370 3.55898150 6.81323470 3.41885660 6.02751000 5.78026520 3.28496300 2.28270360 5.77069820 5.83368500 3.40913950 4.41291890 2.78474500 5.13235410 7.00959790 5.31136910 6.52073410 4.00564310 3.30176210 1.02362590 6.56155330 2.10790630 2.32277900 4.85488770 6.44220220 2.83370180 3.19159040 6.83925630 3.52224930 5.51127300 1.30753340 5.31553650 6.93459750 3.41832660 5.59815750 8.26822650 4.05727570 7.34846310 3.94935440 5.93652910 6.82543000 2.70547740 6.06592750 7.01574240 5.17596930 2.91525940 6.77446960 5.42803890 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4055 (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) : 0.3705274E+03 (-0.1431598E+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 = 1045.02649669 -Hartree energ DENC = -2837.58719820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22245530 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00008573 eigenvalues EBANDS = -269.85911590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.52737016 eV energy without entropy = 370.52745588 energy(sigma->0) = 370.52739873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3665673E+03 (-0.3545489E+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 = 1045.02649669 -Hartree energ DENC = -2837.58719820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22245530 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00243176 eigenvalues EBANDS = -636.42894987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.96005367 eV energy without entropy = 3.95762191 energy(sigma->0) = 3.95924309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9942747E+02 (-0.9911011E+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 = 1045.02649669 -Hartree energ DENC = -2837.58719820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22245530 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02515355 eigenvalues EBANDS = -735.87913910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46741378 eV energy without entropy = -95.49256732 energy(sigma->0) = -95.47579829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4411684E+01 (-0.4400764E+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 = 1045.02649669 -Hartree energ DENC = -2837.58719820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22245530 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03782458 eigenvalues EBANDS = -740.30349386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.87909750 eV energy without entropy = -99.91692208 energy(sigma->0) = -99.89170569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8497355E-01 (-0.8493538E-01) number of electron 50.0000003 magnetization augmentation part 2.6683644 magnetization Broyden mixing: rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27299E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -2837.58719820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22245530 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03710828 eigenvalues EBANDS = -740.38775110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96407105 eV energy without entropy = -100.00117932 energy(sigma->0) = -99.97644047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8532653E+01 (-0.2998447E+01) number of electron 50.0000004 magnetization augmentation part 2.1148232 magnetization Broyden mixing: rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 1.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -2940.11768470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87375316 PAW double counting = 3104.72288981 -3043.12787888 entropy T*S EENTRO = 0.02456176 eigenvalues EBANDS = -634.46870720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43141818 eV energy without entropy = -91.45597994 energy(sigma->0) = -91.43960543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8601331E+00 (-0.1754909E+00) number of electron 50.0000003 magnetization augmentation part 2.0274060 magnetization Broyden mixing: rms(total) = 0.48023E+00 rms(broyden)= 0.48017E+00 rms(prec ) = 0.58932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 1.1265 1.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -2967.31815100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99421904 PAW double counting = 4737.27320735 -4675.80277457 entropy T*S EENTRO = 0.02332966 eigenvalues EBANDS = -608.40276344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57128508 eV energy without entropy = -90.59461474 energy(sigma->0) = -90.57906163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3993742E+00 (-0.5601347E-01) number of electron 50.0000003 magnetization augmentation part 2.0487193 magnetization Broyden mixing: rms(total) = 0.16481E+00 rms(broyden)= 0.16479E+00 rms(prec ) = 0.23011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.1825 1.1079 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -2983.17223519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.25188952 PAW double counting = 5460.50196610 -5399.03905403 entropy T*S EENTRO = 0.02112725 eigenvalues EBANDS = -593.39725243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17191089 eV energy without entropy = -90.19303814 energy(sigma->0) = -90.17895331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9516399E-01 (-0.1332566E-01) number of electron 50.0000003 magnetization augmentation part 2.0523719 magnetization Broyden mixing: rms(total) = 0.44549E-01 rms(broyden)= 0.44526E-01 rms(prec ) = 0.92912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 2.3939 1.1092 1.1092 1.4944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -2999.43274223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25324520 PAW double counting = 5745.39822206 -5683.98724703 entropy T*S EENTRO = 0.01635554 eigenvalues EBANDS = -577.98622832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07674689 eV energy without entropy = -90.09310243 energy(sigma->0) = -90.08219874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.1017381E-01 (-0.5930349E-02) number of electron 50.0000003 magnetization augmentation part 2.0407851 magnetization Broyden mixing: rms(total) = 0.35690E-01 rms(broyden)= 0.35672E-01 rms(prec ) = 0.61620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 2.2620 2.2620 0.9440 1.1552 1.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3008.89579191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63872803 PAW double counting = 5779.85633915 -5718.45956724 entropy T*S EENTRO = 0.01312992 eigenvalues EBANDS = -568.88105892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06657308 eV energy without entropy = -90.07970301 energy(sigma->0) = -90.07094972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3971598E-02 (-0.1606775E-02) number of electron 50.0000003 magnetization augmentation part 2.0477651 magnetization Broyden mixing: rms(total) = 0.15111E-01 rms(broyden)= 0.15104E-01 rms(prec ) = 0.35874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.5410 2.2419 0.9606 1.1625 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3009.59539970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53650318 PAW double counting = 5705.33960929 -5643.89525673 entropy T*S EENTRO = 0.01286006 eigenvalues EBANDS = -568.13050867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07054468 eV energy without entropy = -90.08340474 energy(sigma->0) = -90.07483137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.1270625E-02 (-0.5307930E-03) number of electron 50.0000003 magnetization augmentation part 2.0482927 magnetization Broyden mixing: rms(total) = 0.14740E-01 rms(broyden)= 0.14737E-01 rms(prec ) = 0.26430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 2.6918 2.6918 0.9396 1.1964 1.1964 1.0913 1.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3012.73566914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64456137 PAW double counting = 5717.09807368 -5655.64936096 entropy T*S EENTRO = 0.01252075 eigenvalues EBANDS = -565.10358889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07181531 eV energy without entropy = -90.08433606 energy(sigma->0) = -90.07598889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3247319E-02 (-0.3361833E-03) number of electron 50.0000003 magnetization augmentation part 2.0452918 magnetization Broyden mixing: rms(total) = 0.79895E-02 rms(broyden)= 0.79858E-02 rms(prec ) = 0.15722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7188 3.7837 2.3884 2.3884 0.9433 1.1029 1.1029 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3014.25374855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66426456 PAW double counting = 5713.74795828 -5652.29808125 entropy T*S EENTRO = 0.01224120 eigenvalues EBANDS = -563.60934475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07506263 eV energy without entropy = -90.08730382 energy(sigma->0) = -90.07914303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.4112890E-02 (-0.1507900E-03) number of electron 50.0000003 magnetization augmentation part 2.0445878 magnetization Broyden mixing: rms(total) = 0.71617E-02 rms(broyden)= 0.71596E-02 rms(prec ) = 0.10435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 4.4283 2.4203 2.4203 1.1748 1.1748 1.0668 0.8993 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.75386972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70022055 PAW double counting = 5725.81917019 -5664.36725849 entropy T*S EENTRO = 0.01216608 eigenvalues EBANDS = -562.15125202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07917552 eV energy without entropy = -90.09134160 energy(sigma->0) = -90.08323088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1928266E-02 (-0.2710471E-04) number of electron 50.0000003 magnetization augmentation part 2.0445001 magnetization Broyden mixing: rms(total) = 0.40488E-02 rms(broyden)= 0.40484E-02 rms(prec ) = 0.65385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8229 5.5889 2.6925 2.1479 1.5926 1.0758 1.0758 1.1479 1.1479 0.9367 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.98464888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69827755 PAW double counting = 5720.42564662 -5658.97472645 entropy T*S EENTRO = 0.01218371 eigenvalues EBANDS = -561.91948421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08110378 eV energy without entropy = -90.09328749 energy(sigma->0) = -90.08516502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1967630E-02 (-0.7107633E-04) number of electron 50.0000003 magnetization augmentation part 2.0458209 magnetization Broyden mixing: rms(total) = 0.33246E-02 rms(broyden)= 0.33211E-02 rms(prec ) = 0.47368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8807 6.0952 2.9667 2.4186 1.8131 1.0984 1.0984 1.1659 1.1659 1.0192 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.90693580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68217022 PAW double counting = 5715.13866419 -5653.68568637 entropy T*S EENTRO = 0.01222287 eigenvalues EBANDS = -561.98515439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08307141 eV energy without entropy = -90.09529428 energy(sigma->0) = -90.08714570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.9928775E-03 (-0.1704489E-04) number of electron 50.0000003 magnetization augmentation part 2.0457729 magnetization Broyden mixing: rms(total) = 0.15748E-02 rms(broyden)= 0.15744E-02 rms(prec ) = 0.21322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9558 6.6757 3.5351 2.5343 2.1869 1.1045 1.1045 1.3694 1.1520 1.1520 0.8927 0.8813 0.8813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.94731273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68180592 PAW double counting = 5717.48868680 -5656.03665513 entropy T*S EENTRO = 0.01220329 eigenvalues EBANDS = -561.94444032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08406429 eV energy without entropy = -90.09626758 energy(sigma->0) = -90.08813205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.4522618E-03 (-0.7542815E-05) number of electron 50.0000003 magnetization augmentation part 2.0456965 magnetization Broyden mixing: rms(total) = 0.95439E-03 rms(broyden)= 0.95384E-03 rms(prec ) = 0.12121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9659 7.1301 3.7024 2.4558 2.4558 1.6019 1.0984 1.0984 1.1120 1.1120 1.0042 1.0042 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.93088706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67970651 PAW double counting = 5717.88717959 -5656.43522998 entropy T*S EENTRO = 0.01220354 eigenvalues EBANDS = -561.95913703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08451655 eV energy without entropy = -90.09672009 energy(sigma->0) = -90.08858440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1344268E-03 (-0.1583120E-05) number of electron 50.0000003 magnetization augmentation part 2.0454904 magnetization Broyden mixing: rms(total) = 0.27064E-03 rms(broyden)= 0.27033E-03 rms(prec ) = 0.43548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0327 7.5431 4.2387 2.6663 2.4161 2.0412 1.1117 1.1117 1.3749 1.1403 1.1403 0.9684 0.9684 0.8684 0.8684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.93958258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68075290 PAW double counting = 5719.38765754 -5657.93598530 entropy T*S EENTRO = 0.01220419 eigenvalues EBANDS = -561.95134560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08465098 eV energy without entropy = -90.09685517 energy(sigma->0) = -90.08871904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.7809592E-04 (-0.1109514E-05) number of electron 50.0000003 magnetization augmentation part 2.0453829 magnetization Broyden mixing: rms(total) = 0.41067E-03 rms(broyden)= 0.41056E-03 rms(prec ) = 0.49906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0315 7.6482 4.5902 2.8191 2.3304 2.1355 1.5819 1.1165 1.1165 1.1341 1.1341 1.1021 1.1021 0.8873 0.8873 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.94477507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68123872 PAW double counting = 5719.83729520 -5658.38561919 entropy T*S EENTRO = 0.01220419 eigenvalues EBANDS = -561.94672080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08472907 eV energy without entropy = -90.09693326 energy(sigma->0) = -90.08879714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2218132E-04 (-0.2602521E-06) number of electron 50.0000003 magnetization augmentation part 2.0454045 magnetization Broyden mixing: rms(total) = 0.18713E-03 rms(broyden)= 0.18713E-03 rms(prec ) = 0.23930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0578 7.8451 4.7937 2.8071 2.8071 2.1414 1.8649 1.1152 1.1152 1.1752 1.1752 1.3436 1.1115 0.9360 0.9360 0.8789 0.8789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.93571608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68074456 PAW double counting = 5719.15211467 -5657.70024684 entropy T*S EENTRO = 0.01220451 eigenvalues EBANDS = -561.95549995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08475125 eV energy without entropy = -90.09695577 energy(sigma->0) = -90.08881943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.8795683E-05 (-0.2896875E-06) number of electron 50.0000003 magnetization augmentation part 2.0454045 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1045.02649669 -Hartree energ DENC = -3015.92427133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68009260 PAW double counting = 5718.63757888 -5657.18552753 entropy T*S EENTRO = 0.01220491 eigenvalues EBANDS = -561.96648547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08476005 eV energy without entropy = -90.09696496 energy(sigma->0) = -90.08882835 -------------------------------------------------------------------------------------------------------- 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 -79.5901 2 -79.4275 3 -79.7521 4 -79.8838 5 -93.1317 6 -92.9396 7 -93.1344 8 -92.5702 9 -39.6936 10 -39.6440 11 -39.4520 12 -39.4850 13 -39.8080 14 -39.6950 15 -39.4863 16 -39.3300 17 -39.5640 18 -44.2342 E-fermi : -5.5934 XC(G=0): -2.6178 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4715 2.00000 2 -23.9924 2.00000 3 -23.6208 2.00000 4 -23.2304 2.00000 5 -14.0707 2.00000 6 -13.3008 2.00000 7 -12.7016 2.00000 8 -11.5291 2.00000 9 -10.4755 2.00000 10 -10.0777 2.00000 11 -9.4015 2.00000 12 -9.2767 2.00000 13 -8.9232 2.00000 14 -8.9011 2.00000 15 -8.2844 2.00000 16 -8.1294 2.00000 17 -7.9297 2.00000 18 -7.3499 2.00000 19 -7.2523 2.00000 20 -6.9416 2.00000 21 -6.7779 2.00000 22 -6.2886 2.00001 23 -6.1586 2.00048 24 -6.1268 2.00106 25 -5.7608 1.99787 26 -0.0540 0.00000 27 0.2768 0.00000 28 0.4329 0.00000 29 0.6574 0.00000 30 0.8658 0.00000 31 1.2072 0.00000 32 1.3491 0.00000 33 1.5050 0.00000 34 1.6315 0.00000 35 1.7223 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4720 2.00000 2 -23.9930 2.00000 3 -23.6212 2.00000 4 -23.2309 2.00000 5 -14.0710 2.00000 6 -13.3012 2.00000 7 -12.7018 2.00000 8 -11.5299 2.00000 9 -10.4743 2.00000 10 -10.0788 2.00000 11 -9.4034 2.00000 12 -9.2768 2.00000 13 -8.9230 2.00000 14 -8.9007 2.00000 15 -8.2848 2.00000 16 -8.1301 2.00000 17 -7.9306 2.00000 18 -7.3503 2.00000 19 -7.2530 2.00000 20 -6.9440 2.00000 21 -6.7788 2.00000 22 -6.2901 2.00001 23 -6.1597 2.00046 24 -6.1250 2.00111 25 -5.7636 2.00396 26 0.1134 0.00000 27 0.2966 0.00000 28 0.4469 0.00000 29 0.6458 0.00000 30 0.7603 0.00000 31 0.9882 0.00000 32 1.2775 0.00000 33 1.4025 0.00000 34 1.6276 0.00000 35 1.6842 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-204.63116 -0.08109 -0.24350 -0.44888 Local -1254.48531 -3356.97656 -1175.02310 50.30296 191.88574 1161.08154 n-local 14.98812 16.80795 16.72722 -0.99237 -0.27615 1.28654 augment 7.75880 5.99712 8.05108 0.66094 0.62675 0.13973 Kinetic 758.08558 714.38422 766.51071 9.04384 10.28830 7.03516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.5655766 -3.9758420 -0.7774489 0.7266111 -0.4702514 -1.7408395 in kB -2.5083313 -6.3700039 -1.2456110 1.1641599 -0.7534261 -2.7891337 external PRESSURE = -3.3746487 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0847600504 eV energy without entropy= -90.0969649585 energy(sigma->0) = -90.08882835 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.215 2 1.232 2.975 0.005 4.212 3 1.236 2.972 0.005 4.213 4 1.245 2.963 0.010 4.219 5 0.672 0.955 0.304 1.931 6 0.670 0.960 0.312 1.942 7 0.676 0.967 0.304 1.946 8 0.683 0.966 0.205 1.854 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 0.154 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 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.18 15.74 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.791 User time (sec): 157.943 System time (sec): 0.848 Elapsed time (sec): 158.895 Maximum memory used (kb): 888560. Average memory used (kb): N/A Minor page faults: 160067 Major page faults: 0 Voluntary context switches: 2876