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 07:47:55 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 0.463 0.259 0.479- 5 1.64 6 1.64 2 0.556 0.478 0.349- 6 1.64 8 1.65 3 0.322 0.371 0.681- 5 1.64 7 1.65 4 0.271 0.635 0.625- 18 0.97 7 1.65 5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.120 0.645- 5 1.49 10 0.209 0.259 0.480- 5 1.49 11 0.664 0.251 0.327- 6 1.48 12 0.683 0.371 0.543- 6 1.49 13 0.107 0.494 0.749- 7 1.49 14 0.322 0.545 0.862- 7 1.49 15 0.406 0.680 0.308- 8 1.49 16 0.648 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.359 0.675 0.614- 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) 0.462707120 0.258986200 0.479266080 0.555576700 0.477626790 0.349263970 0.322001770 0.371130380 0.681201530 0.270706390 0.635095320 0.624607440 0.327208880 0.249843050 0.570774060 0.596220840 0.338257210 0.425945700 0.253700740 0.512025720 0.733526970 0.540271810 0.641212500 0.358941580 0.331085880 0.120495750 0.644533930 0.208846400 0.259095270 0.480278460 0.663991550 0.250672860 0.327060390 0.683236670 0.371005390 0.542615920 0.106865610 0.493935200 0.748733350 0.321937590 0.545044120 0.861754770 0.405985370 0.680226080 0.307746560 0.648087580 0.706724310 0.279343910 0.552947770 0.686076790 0.501818690 0.358707230 0.675064820 0.613644560 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) 0.46270712 0.25898620 0.47926608 0.55557670 0.47762679 0.34926397 0.32200177 0.37113038 0.68120153 0.27070639 0.63509532 0.62460744 0.32720888 0.24984305 0.57077406 0.59622084 0.33825721 0.42594570 0.25370074 0.51202572 0.73352697 0.54027181 0.64121250 0.35894158 0.33108588 0.12049575 0.64453393 0.20884640 0.25909527 0.48027846 0.66399155 0.25067286 0.32706039 0.68323667 0.37100539 0.54261592 0.10686561 0.49393520 0.74873335 0.32193759 0.54504412 0.86175477 0.40598537 0.68022608 0.30774656 0.64808758 0.70672431 0.27934391 0.55294777 0.68607679 0.50181869 0.35870723 0.67506482 0.61364456 position of ions in cartesian coordinates (Angst): 4.62707120 2.58986200 4.79266080 5.55576700 4.77626790 3.49263970 3.22001770 3.71130380 6.81201530 2.70706390 6.35095320 6.24607440 3.27208880 2.49843050 5.70774060 5.96220840 3.38257210 4.25945700 2.53700740 5.12025720 7.33526970 5.40271810 6.41212500 3.58941580 3.31085880 1.20495750 6.44533930 2.08846400 2.59095270 4.80278460 6.63991550 2.50672860 3.27060390 6.83236670 3.71005390 5.42615920 1.06865610 4.93935200 7.48733350 3.21937590 5.45044120 8.61754770 4.05985370 6.80226080 3.07746560 6.48087580 7.06724310 2.79343910 5.52947770 6.86076790 5.01818690 3.58707230 6.75064820 6.13644560 -------------------------------------------------------------------------------------------------------- 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 1340 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3652979E+03 (-0.1429692E+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 = 832.66031283 -Hartree energ DENC = -2627.64685281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82281625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00182487 eigenvalues EBANDS = -272.26502923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.29788990 eV energy without entropy = 365.29606502 energy(sigma->0) = 365.29728161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3620665E+03 (-0.3489256E+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 = 832.66031283 -Hartree energ DENC = -2627.64685281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82281625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00294823 eigenvalues EBANDS = -634.33267367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23136882 eV energy without entropy = 3.22842059 energy(sigma->0) = 3.23038607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9869580E+02 (-0.9835106E+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 = 832.66031283 -Hartree energ DENC = -2627.64685281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82281625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02051701 eigenvalues EBANDS = -733.04604422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46443295 eV energy without entropy = -95.48494996 energy(sigma->0) = -95.47127195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4749017E+01 (-0.4736699E+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 = 832.66031283 -Hartree energ DENC = -2627.64685281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82281625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03039747 eigenvalues EBANDS = -737.80494208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21345034 eV energy without entropy = -100.24384782 energy(sigma->0) = -100.22358284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9371288E-01 (-0.9366773E-01) number of electron 50.0000082 magnetization augmentation part 2.6713560 magnetization Broyden mixing: rms(total) = 0.22178E+01 rms(broyden)= 0.22168E+01 rms(prec ) = 0.27282E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2627.64685281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82281625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02994480 eigenvalues EBANDS = -737.89820228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30716322 eV energy without entropy = -100.33710802 energy(sigma->0) = -100.31714482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8616081E+01 (-0.3103134E+01) number of electron 50.0000069 magnetization augmentation part 2.1074025 magnetization Broyden mixing: rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01 rms(prec ) = 0.12982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2730.60166650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58884735 PAW double counting = 3099.90246592 -3038.31286214 entropy T*S EENTRO = 0.02186461 eigenvalues EBANDS = -631.58519574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69108247 eV energy without entropy = -91.71294709 energy(sigma->0) = -91.69837068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7998179E+00 (-0.1827927E+00) number of electron 50.0000067 magnetization augmentation part 2.0209619 magnetization Broyden mixing: rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00 rms(prec ) = 0.58928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 1.1420 1.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2756.52478819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66432216 PAW double counting = 4714.33869004 -4652.85451922 entropy T*S EENTRO = 0.01971681 eigenvalues EBANDS = -606.83015016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89126454 eV energy without entropy = -90.91098135 energy(sigma->0) = -90.89783681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3762489E+00 (-0.5516161E-01) number of electron 50.0000068 magnetization augmentation part 2.0442094 magnetization Broyden mixing: rms(total) = 0.16800E+00 rms(broyden)= 0.16799E+00 rms(prec ) = 0.22754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2049 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2771.33208153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89809274 PAW double counting = 5423.82507911 -5362.34116555 entropy T*S EENTRO = 0.01814400 eigenvalues EBANDS = -592.87854849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51501569 eV energy without entropy = -90.53315969 energy(sigma->0) = -90.52106369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8358919E-01 (-0.1340653E-01) number of electron 50.0000067 magnetization augmentation part 2.0473123 magnetization Broyden mixing: rms(total) = 0.42328E-01 rms(broyden)= 0.42306E-01 rms(prec ) = 0.83559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 2.3935 1.1062 1.1062 1.5339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2787.23807444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93099362 PAW double counting = 5732.54764161 -5671.11948265 entropy T*S EENTRO = 0.01736610 eigenvalues EBANDS = -577.86533475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43142649 eV energy without entropy = -90.44879259 energy(sigma->0) = -90.43721519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4692173E-02 (-0.4674751E-02) number of electron 50.0000067 magnetization augmentation part 2.0362360 magnetization Broyden mixing: rms(total) = 0.31933E-01 rms(broyden)= 0.31919E-01 rms(prec ) = 0.53436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 2.2945 2.2945 0.9165 1.1213 1.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2796.02172216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30584580 PAW double counting = 5769.60428908 -5708.19052802 entropy T*S EENTRO = 0.01696922 eigenvalues EBANDS = -569.43705226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42673432 eV energy without entropy = -90.44370354 energy(sigma->0) = -90.43239073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3919457E-02 (-0.7056292E-03) number of electron 50.0000067 magnetization augmentation part 2.0390871 magnetization Broyden mixing: rms(total) = 0.12866E-01 rms(broyden)= 0.12864E-01 rms(prec ) = 0.31108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 2.6718 1.9394 1.0162 1.2130 1.2344 1.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2796.71596152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24140306 PAW double counting = 5714.15052380 -5652.70260102 entropy T*S EENTRO = 0.01663147 eigenvalues EBANDS = -568.71611359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43065378 eV energy without entropy = -90.44728525 energy(sigma->0) = -90.43619760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3577391E-02 (-0.7089690E-03) number of electron 50.0000067 magnetization augmentation part 2.0436451 magnetization Broyden mixing: rms(total) = 0.13502E-01 rms(broyden)= 0.13492E-01 rms(prec ) = 0.23288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 2.6256 2.5767 0.9519 1.1189 1.1189 1.0854 1.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2799.08401914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31245076 PAW double counting = 5713.81380862 -5652.35353490 entropy T*S EENTRO = 0.01621830 eigenvalues EBANDS = -566.43461883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43423117 eV energy without entropy = -90.45044947 energy(sigma->0) = -90.43963727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2393226E-02 (-0.1736596E-03) number of electron 50.0000067 magnetization augmentation part 2.0416749 magnetization Broyden mixing: rms(total) = 0.74491E-02 rms(broyden)= 0.74474E-02 rms(prec ) = 0.14491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 3.2508 2.5726 1.9567 0.9267 1.0861 1.0861 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2800.00481443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30739407 PAW double counting = 5698.44146980 -5636.98066888 entropy T*S EENTRO = 0.01621242 eigenvalues EBANDS = -565.51168138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43662440 eV energy without entropy = -90.45283681 energy(sigma->0) = -90.44202854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3089286E-02 (-0.1382375E-03) number of electron 50.0000067 magnetization augmentation part 2.0403284 magnetization Broyden mixing: rms(total) = 0.64140E-02 rms(broyden)= 0.64108E-02 rms(prec ) = 0.97025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 4.3820 2.4165 2.4165 1.1419 1.1419 1.0621 0.8908 0.9617 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.38866328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33985767 PAW double counting = 5706.87376556 -5645.41325140 entropy T*S EENTRO = 0.01606827 eigenvalues EBANDS = -564.16295452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43971368 eV energy without entropy = -90.45578195 energy(sigma->0) = -90.44506977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1797737E-02 (-0.3437071E-04) number of electron 50.0000067 magnetization augmentation part 2.0393009 magnetization Broyden mixing: rms(total) = 0.52576E-02 rms(broyden)= 0.52565E-02 rms(prec ) = 0.75055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 4.9899 2.5703 2.4453 1.0645 1.0645 1.3150 1.0745 1.0745 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.92644228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35551531 PAW double counting = 5711.57095346 -5650.11322305 entropy T*S EENTRO = 0.01596474 eigenvalues EBANDS = -563.63974362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44151142 eV energy without entropy = -90.45747616 energy(sigma->0) = -90.44683300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1415165E-02 (-0.9687731E-04) number of electron 50.0000067 magnetization augmentation part 2.0414878 magnetization Broyden mixing: rms(total) = 0.35596E-02 rms(broyden)= 0.35542E-02 rms(prec ) = 0.49897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8650 6.0668 2.9612 2.5582 1.8366 1.0146 1.0146 1.1164 1.1164 0.9796 0.9796 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.83471572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33984889 PAW double counting = 5705.49562408 -5644.03325041 entropy T*S EENTRO = 0.01592015 eigenvalues EBANDS = -563.72181760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44292658 eV energy without entropy = -90.45884673 energy(sigma->0) = -90.44823330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7719869E-03 (-0.1303731E-04) number of electron 50.0000067 magnetization augmentation part 2.0415181 magnetization Broyden mixing: rms(total) = 0.31984E-02 rms(broyden)= 0.31981E-02 rms(prec ) = 0.40061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8727 6.5018 3.0874 2.4225 2.2370 1.0291 1.0291 1.1407 1.1407 0.9975 0.9975 0.9961 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.87386417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33760340 PAW double counting = 5706.32643016 -5644.86435307 entropy T*S EENTRO = 0.01594209 eigenvalues EBANDS = -563.68092101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44369857 eV energy without entropy = -90.45964066 energy(sigma->0) = -90.44901260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2994500E-03 (-0.1017200E-04) number of electron 50.0000067 magnetization augmentation part 2.0413038 magnetization Broyden mixing: rms(total) = 0.13432E-02 rms(broyden)= 0.13420E-02 rms(prec ) = 0.17431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 6.9614 3.5719 2.4422 2.4422 1.6928 1.0564 1.0564 1.1326 1.1326 0.9844 0.9844 0.8798 0.8798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.83512823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33446943 PAW double counting = 5707.24790985 -5645.78532716 entropy T*S EENTRO = 0.01594190 eigenvalues EBANDS = -563.71732783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44399802 eV energy without entropy = -90.45993992 energy(sigma->0) = -90.44931199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1618090E-03 (-0.5520185E-05) number of electron 50.0000067 magnetization augmentation part 2.0407042 magnetization Broyden mixing: rms(total) = 0.82859E-03 rms(broyden)= 0.82745E-03 rms(prec ) = 0.10233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9232 7.1833 3.9507 2.6453 2.2109 1.8074 1.0396 1.0396 1.1181 1.1181 1.0879 1.0879 0.9799 0.8284 0.8284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.88291737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33802883 PAW double counting = 5710.10376308 -5648.64211584 entropy T*S EENTRO = 0.01593670 eigenvalues EBANDS = -563.67231926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44415983 eV energy without entropy = -90.46009654 energy(sigma->0) = -90.44947207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3281781E-04 (-0.4168923E-06) number of electron 50.0000067 magnetization augmentation part 2.0406693 magnetization Broyden mixing: rms(total) = 0.92292E-03 rms(broyden)= 0.92282E-03 rms(prec ) = 0.11306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9594 7.5958 4.1354 2.5498 2.2571 2.2571 1.0715 1.0715 1.1323 1.1323 1.3066 1.1297 1.1297 0.9192 0.8518 0.8518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.88507689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33828179 PAW double counting = 5709.86961403 -5648.40814144 entropy T*S EENTRO = 0.01594715 eigenvalues EBANDS = -563.67028130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44419265 eV energy without entropy = -90.46013979 energy(sigma->0) = -90.44950836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3765044E-04 (-0.7476540E-06) number of electron 50.0000067 magnetization augmentation part 2.0406843 magnetization Broyden mixing: rms(total) = 0.56284E-03 rms(broyden)= 0.56273E-03 rms(prec ) = 0.71647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9334 7.6290 4.3443 2.7991 2.7991 2.1200 1.4588 1.0622 1.0622 1.0526 1.0526 1.1066 1.1066 0.9221 0.8335 0.8335 0.7518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.87336209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33796708 PAW double counting = 5708.60884845 -5647.14742076 entropy T*S EENTRO = 0.01594864 eigenvalues EBANDS = -563.68167563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44423030 eV energy without entropy = -90.46017894 energy(sigma->0) = -90.44954651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7741790E-05 (-0.6813352E-06) number of electron 50.0000067 magnetization augmentation part 2.0406843 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.66031283 -Hartree energ DENC = -2801.86068206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33724723 PAW double counting = 5708.25405511 -5646.79240321 entropy T*S EENTRO = 0.01594073 eigenvalues EBANDS = -563.69385987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44423804 eV energy without entropy = -90.46017877 energy(sigma->0) = -90.44955162 -------------------------------------------------------------------------------------------------------- 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 -79.6923 2 -79.7367 3 -79.6320 4 -79.6189 5 -93.0956 6 -93.1409 7 -92.9734 8 -92.9033 9 -39.6153 10 -39.6010 11 -39.6814 12 -39.6520 13 -39.6285 14 -39.5840 15 -39.8051 16 -39.8286 17 -39.9504 18 -43.8866 E-fermi : -5.8050 XC(G=0): -2.6607 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1911 2.00000 2 -24.0156 2.00000 3 -23.6756 2.00000 4 -23.3353 2.00000 5 -14.1136 2.00000 6 -13.3828 2.00000 7 -12.6460 2.00000 8 -11.6024 2.00000 9 -10.6025 2.00000 10 -9.7064 2.00000 11 -9.4597 2.00000 12 -9.2538 2.00000 13 -9.0452 2.00000 14 -8.6099 2.00000 15 -8.4515 2.00000 16 -8.2209 2.00000 17 -7.9242 2.00000 18 -7.7470 2.00000 19 -7.1494 2.00000 20 -6.8677 2.00000 21 -6.7428 2.00000 22 -6.5649 2.00000 23 -6.3406 2.00101 24 -6.2190 2.01267 25 -5.9675 1.98644 26 -0.0286 0.00000 27 0.0319 0.00000 28 0.5364 0.00000 29 0.6655 0.00000 30 0.7163 0.00000 31 1.0804 0.00000 32 1.3720 0.00000 33 1.4948 0.00000 34 1.6293 0.00000 35 1.6382 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1917 2.00000 2 -24.0162 2.00000 3 -23.6761 2.00000 4 -23.3357 2.00000 5 -14.1138 2.00000 6 -13.3831 2.00000 7 -12.6466 2.00000 8 -11.6028 2.00000 9 -10.6021 2.00000 10 -9.7061 2.00000 11 -9.4624 2.00000 12 -9.2540 2.00000 13 -9.0450 2.00000 14 -8.6103 2.00000 15 -8.4516 2.00000 16 -8.2204 2.00000 17 -7.9252 2.00000 18 -7.7478 2.00000 19 -7.1516 2.00000 20 -6.8694 2.00000 21 -6.7433 2.00000 22 -6.5660 2.00000 23 -6.3436 2.00094 24 -6.2128 2.01405 25 -5.9732 1.99970 26 0.0138 0.00000 27 0.1111 0.00000 28 0.5797 0.00000 29 0.6729 0.00000 30 0.7780 0.00000 31 0.9338 0.00000 32 1.2234 0.00000 33 1.4255 0.00000 34 1.6333 0.00000 35 1.6826 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.273E+02 0.161E+03 0.557E+02 0.279E+02 -.175E+03 -.635E+02 -.496E+00 0.139E+02 0.767E+01 -.357E-03 -.932E-03 0.236E-03 -.514E+02 -.340E+02 0.143E+03 0.465E+02 0.286E+02 -.160E+03 0.490E+01 0.541E+01 0.173E+02 0.639E-03 0.301E-03 -.129E-02 0.138E+02 0.608E+02 -.139E+03 -.180E+01 -.640E+02 0.151E+03 -.120E+02 0.327E+01 -.120E+02 -.332E-04 -.328E-03 0.376E-03 0.101E+03 -.161E+03 0.306E+02 -.134E+03 0.169E+03 -.474E+02 0.332E+02 -.789E+01 0.168E+02 -.159E-02 0.100E-02 -.341E-04 0.105E+03 0.136E+03 0.141E+01 -.108E+03 -.138E+03 -.168E+01 0.273E+01 0.226E+01 0.285E+00 -.409E-03 -.472E-03 0.299E-03 -.155E+03 0.668E+02 0.155E+02 0.159E+03 -.676E+02 -.149E+02 -.380E+01 0.831E+00 -.609E+00 0.401E-03 0.108E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4442380403 eV energy without entropy= -90.4601787708 energy(sigma->0) = -90.44955162 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.213 4 1.246 2.944 0.010 4.200 5 0.670 0.956 0.309 1.936 6 0.670 0.956 0.308 1.933 7 0.675 0.959 0.298 1.932 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 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): 158.080 User time (sec): 156.781 System time (sec): 1.300 Elapsed time (sec): 158.259 Maximum memory used (kb): 885924. Average memory used (kb): N/A Minor page faults: 181069 Major page faults: 0 Voluntary context switches: 4682