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 2024.09.29 22:28:36 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 0.468 0.232 0.480- 5 1.63 6 1.64 2 0.531 0.475 0.386- 6 1.63 8 1.66 3 0.333 0.375 0.660- 7 1.63 5 1.64 4 0.314 0.620 0.584- 18 1.00 7 1.62 5 0.331 0.240 0.568- 9 1.48 10 1.48 1 1.63 3 1.64 6 0.592 0.331 0.435- 11 1.47 12 1.48 2 1.63 1 1.64 7 0.274 0.520 0.706- 13 1.50 14 1.50 4 1.62 3 1.63 8 0.527 0.641 0.389- 15 1.48 16 1.51 17 1.52 2 1.66 9 0.328 0.122 0.657- 5 1.48 10 0.214 0.241 0.477- 5 1.48 11 0.660 0.261 0.325- 6 1.47 12 0.686 0.346 0.549- 6 1.48 13 0.125 0.515 0.719- 7 1.50 14 0.340 0.559 0.834- 7 1.50 15 0.389 0.695 0.379- 8 1.48 16 0.600 0.694 0.269- 8 1.51 17 0.584 0.688 0.521- 8 1.52 18 0.314 0.720 0.591- 4 1.00 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) 0.468414290 0.232237600 0.480094150 0.531161250 0.474529450 0.386450830 0.333026510 0.375369860 0.660439710 0.313830530 0.619893380 0.584377680 0.331304170 0.239616390 0.567933570 0.591538190 0.330731310 0.434930880 0.274135360 0.520024630 0.705614820 0.526630560 0.640912000 0.389310570 0.328041770 0.121620740 0.657166960 0.214457610 0.240532250 0.476731080 0.660335430 0.260501630 0.325064960 0.685736820 0.345604660 0.548511840 0.125305350 0.514525440 0.719456810 0.339758380 0.558765120 0.834450430 0.389163330 0.695334890 0.379316930 0.599796630 0.694370520 0.268946630 0.583901240 0.688296350 0.521426870 0.313548730 0.719651750 0.590833250 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) 0.46841429 0.23223760 0.48009415 0.53116125 0.47452945 0.38645083 0.33302651 0.37536986 0.66043971 0.31383053 0.61989338 0.58437768 0.33130417 0.23961639 0.56793357 0.59153819 0.33073131 0.43493088 0.27413536 0.52002463 0.70561482 0.52663056 0.64091200 0.38931057 0.32804177 0.12162074 0.65716696 0.21445761 0.24053225 0.47673108 0.66033543 0.26050163 0.32506496 0.68573682 0.34560466 0.54851184 0.12530535 0.51452544 0.71945681 0.33975838 0.55876512 0.83445043 0.38916333 0.69533489 0.37931693 0.59979663 0.69437052 0.26894663 0.58390124 0.68829635 0.52142687 0.31354873 0.71965175 0.59083325 position of ions in cartesian coordinates (Angst): 4.68414290 2.32237600 4.80094150 5.31161250 4.74529450 3.86450830 3.33026510 3.75369860 6.60439710 3.13830530 6.19893380 5.84377680 3.31304170 2.39616390 5.67933570 5.91538190 3.30731310 4.34930880 2.74135360 5.20024630 7.05614820 5.26630560 6.40912000 3.89310570 3.28041770 1.21620740 6.57166960 2.14457610 2.40532250 4.76731080 6.60335430 2.60501630 3.25064960 6.85736820 3.45604660 5.48511840 1.25305350 5.14525440 7.19456810 3.39758380 5.58765120 8.34450430 3.89163330 6.95334890 3.79316930 5.99796630 6.94370520 2.68946630 5.83901240 6.88296350 5.21426870 3.13548730 7.19651750 5.90833250 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4053 (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) : 0.3688358E+03 (-0.1432294E+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 = 1002.22610409 -Hartree energ DENC = -2794.82906327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10567417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00547239 eigenvalues EBANDS = -271.38624839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.83581219 eV energy without entropy = 368.84128459 energy(sigma->0) = 368.83763633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3646515E+03 (-0.3514283E+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 = 1002.22610409 -Hartree energ DENC = -2794.82906327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10567417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145458 eigenvalues EBANDS = -636.04469910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.18428847 eV energy without entropy = 4.18283388 energy(sigma->0) = 4.18380361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9945506E+02 (-0.9911963E+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 = 1002.22610409 -Hartree energ DENC = -2794.82906327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10567417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02633254 eigenvalues EBANDS = -735.52463592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.27077040 eV energy without entropy = -95.29710293 energy(sigma->0) = -95.27954791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4712588E+01 (-0.4702196E+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 = 1002.22610409 -Hartree energ DENC = -2794.82906327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10567417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03844159 eigenvalues EBANDS = -740.24933321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98335864 eV energy without entropy = -100.02180023 energy(sigma->0) = -99.99617250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9103400E-01 (-0.9099525E-01) number of electron 49.9999978 magnetization augmentation part 2.6721783 magnetization Broyden mixing: rms(total) = 0.22386E+01 rms(broyden)= 0.22375E+01 rms(prec ) = 0.27471E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2794.82906327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10567417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03787105 eigenvalues EBANDS = -740.33979668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07439264 eV energy without entropy = -100.11226369 energy(sigma->0) = -100.08701632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8599670E+01 (-0.3037483E+01) number of electron 49.9999981 magnetization augmentation part 2.1164604 magnetization Broyden mixing: rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01 rms(prec ) = 0.13099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 1.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2898.08020510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.77827858 PAW double counting = 3131.17881157 -3069.60475589 entropy T*S EENTRO = 0.02929016 eigenvalues EBANDS = -633.63739679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47472218 eV energy without entropy = -91.50401235 energy(sigma->0) = -91.48448557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8677230E+00 (-0.1807360E+00) number of electron 49.9999981 magnetization augmentation part 2.0285614 magnetization Broyden mixing: rms(total) = 0.48224E+00 rms(broyden)= 0.48218E+00 rms(prec ) = 0.59144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.1307 1.4183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2925.47173103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.90602892 PAW double counting = 4803.87559314 -4742.43328386 entropy T*S EENTRO = 0.02833375 eigenvalues EBANDS = -607.37319538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60699918 eV energy without entropy = -90.63533293 energy(sigma->0) = -90.61644376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4022464E+00 (-0.5694902E-01) number of electron 49.9999981 magnetization augmentation part 2.0499913 magnetization Broyden mixing: rms(total) = 0.16513E+00 rms(broyden)= 0.16511E+00 rms(prec ) = 0.22995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.2031 1.1046 1.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2941.23349839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.16200848 PAW double counting = 5546.11918355 -5484.68586975 entropy T*S EENTRO = 0.02763223 eigenvalues EBANDS = -592.45546419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20475279 eV energy without entropy = -90.23238503 energy(sigma->0) = -90.21396354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9273700E-01 (-0.1382900E-01) number of electron 49.9999981 magnetization augmentation part 2.0541884 magnetization Broyden mixing: rms(total) = 0.43516E-01 rms(broyden)= 0.43490E-01 rms(prec ) = 0.90482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 2.3635 1.1145 1.1145 1.4447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2957.46549896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17283472 PAW double counting = 5856.15992185 -5794.77785195 entropy T*S EENTRO = 0.02810794 eigenvalues EBANDS = -577.09078468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11201579 eV energy without entropy = -90.14012373 energy(sigma->0) = -90.12138511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7587867E-02 (-0.4726159E-02) number of electron 49.9999981 magnetization augmentation part 2.0430329 magnetization Broyden mixing: rms(total) = 0.33384E-01 rms(broyden)= 0.33367E-01 rms(prec ) = 0.58401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 2.3013 2.3013 0.9138 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2966.52327948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53947271 PAW double counting = 5890.76357679 -5829.39593502 entropy T*S EENTRO = 0.02891470 eigenvalues EBANDS = -568.37843291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10442792 eV energy without entropy = -90.13334262 energy(sigma->0) = -90.11406616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3890017E-02 (-0.8407054E-03) number of electron 49.9999981 magnetization augmentation part 2.0469823 magnetization Broyden mixing: rms(total) = 0.11622E-01 rms(broyden)= 0.11616E-01 rms(prec ) = 0.32299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5470 2.6370 2.2863 1.0190 1.0190 1.1604 1.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2968.01513380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49047904 PAW double counting = 5832.42859181 -5771.02183702 entropy T*S EENTRO = 0.02927453 eigenvalues EBANDS = -566.88094780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10831794 eV energy without entropy = -90.13759248 energy(sigma->0) = -90.11807612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2369460E-02 (-0.3936155E-03) number of electron 49.9999981 magnetization augmentation part 2.0489201 magnetization Broyden mixing: rms(total) = 0.11586E-01 rms(broyden)= 0.11583E-01 rms(prec ) = 0.23476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 2.8546 2.6084 1.1882 1.1882 0.9830 1.0517 1.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2970.49369340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56209432 PAW double counting = 5833.58400926 -5772.16825183 entropy T*S EENTRO = 0.02941085 eigenvalues EBANDS = -564.48551189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11068740 eV energy without entropy = -90.14009825 energy(sigma->0) = -90.12049102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.3765125E-02 (-0.1227783E-03) number of electron 49.9999981 magnetization augmentation part 2.0479001 magnetization Broyden mixing: rms(total) = 0.69533E-02 rms(broyden)= 0.69504E-02 rms(prec ) = 0.13990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 3.8964 2.3788 2.3788 0.9431 1.1057 1.1057 0.9930 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2971.97001203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57218173 PAW double counting = 5822.87573890 -5761.45483986 entropy T*S EENTRO = 0.02974318 eigenvalues EBANDS = -563.02851974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11445253 eV energy without entropy = -90.14419571 energy(sigma->0) = -90.12436692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3574920E-02 (-0.1014464E-03) number of electron 49.9999981 magnetization augmentation part 2.0465698 magnetization Broyden mixing: rms(total) = 0.48906E-02 rms(broyden)= 0.48885E-02 rms(prec ) = 0.82653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7459 4.5559 2.5627 2.3329 1.1677 1.1677 1.0751 0.9101 0.9706 0.9706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.43276632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61273052 PAW double counting = 5836.07543106 -5774.65572541 entropy T*S EENTRO = 0.03000796 eigenvalues EBANDS = -561.60896054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11802745 eV energy without entropy = -90.14803540 energy(sigma->0) = -90.12803010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2499938E-02 (-0.2774546E-04) number of electron 49.9999981 magnetization augmentation part 2.0467695 magnetization Broyden mixing: rms(total) = 0.24049E-02 rms(broyden)= 0.24043E-02 rms(prec ) = 0.45300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8794 5.6932 2.7636 2.1977 1.9707 1.0085 1.0085 1.1277 1.1277 0.9851 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.57158379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60142544 PAW double counting = 5828.76811640 -5767.34847158 entropy T*S EENTRO = 0.03006579 eigenvalues EBANDS = -561.46133493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12052738 eV energy without entropy = -90.15059317 energy(sigma->0) = -90.13054931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1604382E-02 (-0.3008171E-04) number of electron 49.9999981 magnetization augmentation part 2.0476462 magnetization Broyden mixing: rms(total) = 0.27070E-02 rms(broyden)= 0.27056E-02 rms(prec ) = 0.38098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8319 5.9614 2.8388 2.3709 1.7821 1.0311 1.0311 0.9166 1.0423 1.0423 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.56081591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59128317 PAW double counting = 5826.61086644 -5765.18973523 entropy T*S EENTRO = 0.03015878 eigenvalues EBANDS = -561.46514430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12213177 eV energy without entropy = -90.15229055 energy(sigma->0) = -90.13218469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.4515031E-03 (-0.1119194E-04) number of electron 49.9999981 magnetization augmentation part 2.0469762 magnetization Broyden mixing: rms(total) = 0.13467E-02 rms(broyden)= 0.13456E-02 rms(prec ) = 0.19717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8980 6.3857 3.1592 2.3034 2.3034 1.5017 1.0466 1.0466 1.1134 1.1134 1.0515 0.9598 0.7908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.66362955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59632263 PAW double counting = 5830.31861215 -5768.89892334 entropy T*S EENTRO = 0.03027033 eigenvalues EBANDS = -561.36649077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12258327 eV energy without entropy = -90.15285360 energy(sigma->0) = -90.13267338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4471143E-03 (-0.9954514E-05) number of electron 49.9999981 magnetization augmentation part 2.0472010 magnetization Broyden mixing: rms(total) = 0.14753E-02 rms(broyden)= 0.14744E-02 rms(prec ) = 0.19400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9360 7.0594 3.8272 2.6460 2.1498 1.5775 0.9920 0.9920 1.0883 1.0883 0.9217 0.8699 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.58932610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59141508 PAW double counting = 5830.19584334 -5768.77525860 entropy T*S EENTRO = 0.03034088 eigenvalues EBANDS = -561.43730028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12303038 eV energy without entropy = -90.15337127 energy(sigma->0) = -90.13314401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7150675E-04 (-0.9719086E-06) number of electron 49.9999981 magnetization augmentation part 2.0472058 magnetization Broyden mixing: rms(total) = 0.77207E-03 rms(broyden)= 0.77197E-03 rms(prec ) = 0.10452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9189 7.3080 3.9555 2.6003 2.2472 1.6537 1.1520 1.1520 1.0123 1.0123 1.0902 1.0902 0.9345 0.9345 0.7219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.60601582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59230293 PAW double counting = 5830.61482023 -5769.19454734 entropy T*S EENTRO = 0.03033615 eigenvalues EBANDS = -561.42125333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12310189 eV energy without entropy = -90.15343804 energy(sigma->0) = -90.13321394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.7254079E-04 (-0.4624472E-05) number of electron 49.9999981 magnetization augmentation part 2.0472578 magnetization Broyden mixing: rms(total) = 0.87936E-03 rms(broyden)= 0.87818E-03 rms(prec ) = 0.11445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9089 7.5166 4.2087 2.5100 2.5100 1.7115 1.0249 1.0249 1.0166 1.0166 1.1283 1.1283 1.1909 0.9425 0.9425 0.7613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.59465515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59166780 PAW double counting = 5830.13860665 -5768.71829479 entropy T*S EENTRO = 0.03033748 eigenvalues EBANDS = -561.43209171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12317443 eV energy without entropy = -90.15351191 energy(sigma->0) = -90.13328692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.3916051E-04 (-0.1344752E-05) number of electron 49.9999981 magnetization augmentation part 2.0472135 magnetization Broyden mixing: rms(total) = 0.20070E-03 rms(broyden)= 0.19997E-03 rms(prec ) = 0.29772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9152 7.7649 4.4002 2.6866 2.3446 1.7232 1.7232 0.9653 0.9653 1.0288 1.0288 1.1114 1.1114 1.1514 0.9295 0.9295 0.7786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.58541903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59151421 PAW double counting = 5830.34802924 -5768.92774088 entropy T*S EENTRO = 0.03037779 eigenvalues EBANDS = -561.44123021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12321359 eV energy without entropy = -90.15359139 energy(sigma->0) = -90.13333952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.2020794E-04 (-0.4104169E-06) number of electron 49.9999981 magnetization augmentation part 2.0472145 magnetization Broyden mixing: rms(total) = 0.11341E-03 rms(broyden)= 0.11322E-03 rms(prec ) = 0.19476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9369 7.8933 4.8762 2.9486 2.5793 2.0826 1.5550 0.9595 0.9595 1.0305 1.0305 1.1661 1.1661 1.0280 1.0280 0.9250 0.9250 0.7745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.58801982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59169322 PAW double counting = 5830.24628892 -5768.82601236 entropy T*S EENTRO = 0.03038691 eigenvalues EBANDS = -561.43882596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12323380 eV energy without entropy = -90.15362071 energy(sigma->0) = -90.13336277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.8899930E-05 (-0.1756784E-06) number of electron 49.9999981 magnetization augmentation part 2.0472145 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1002.22610409 -Hartree energ DENC = -2973.58609312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59168864 PAW double counting = 5830.28829347 -5768.86801684 entropy T*S EENTRO = 0.03040743 eigenvalues EBANDS = -561.44077757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12324270 eV energy without entropy = -90.15365013 energy(sigma->0) = -90.13337851 -------------------------------------------------------------------------------------------------------- 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 -79.6449 2 -79.5547 3 -79.7037 4 -79.7725 5 -93.1129 6 -92.9858 7 -92.9357 8 -92.6026 9 -39.7594 10 -39.7421 11 -39.5818 12 -39.5954 13 -39.4331 14 -39.4862 15 -39.3954 16 -39.3842 17 -39.4739 18 -43.8568 E-fermi : -5.7072 XC(G=0): -2.6290 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3400 2.00000 2 -24.0176 2.00000 3 -23.5973 2.00000 4 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-.114E+02 0.344E+02 0.346E+02 0.914E-03 -.566E-02 0.403E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68414 2.32238 4.80094 0.054616 -0.172154 -0.075026 5.31161 4.74529 3.86451 0.047849 0.409026 -0.120187 3.33027 3.75370 6.60440 -0.009978 -0.514892 -0.000129 3.13831 6.19893 5.84378 0.143773 2.040333 -0.457177 3.31304 2.39616 5.67934 -0.101673 0.203512 0.207385 5.91538 3.30731 4.34931 0.020997 0.026380 -0.048392 2.74135 5.20025 7.05615 -0.425913 -0.221524 0.922064 5.26631 6.40912 3.89311 0.137308 -0.025649 0.093240 3.28042 1.21621 6.57167 -0.012870 -0.127876 0.103604 2.14458 2.40532 4.76731 -0.122993 0.024537 -0.076036 6.60335 2.60502 3.25065 0.060613 0.014496 -0.281585 6.85737 3.45605 5.48512 0.039374 0.174543 0.165826 1.25305 5.14525 7.19457 0.070234 -0.070324 0.062788 3.39758 5.58765 8.34450 -0.074315 -0.029246 -0.080902 3.89163 6.95335 3.79317 0.011419 -0.069101 -0.295443 5.99797 6.94371 2.68947 0.153678 -0.163228 0.285735 5.83901 6.88296 5.21427 0.075473 -0.030819 -0.438474 3.13549 7.19652 5.90833 -0.067591 -1.468014 0.032708 ----------------------------------------------------------------------------------- total drift: 0.004524 -0.006490 -0.010045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1232427001 eV energy without entropy= -90.1536501342 energy(sigma->0) = -90.13337851 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.977 0.006 4.221 2 1.231 2.974 0.004 4.209 3 1.233 2.987 0.005 4.224 4 1.244 2.954 0.009 4.208 5 0.673 0.967 0.314 1.954 6 0.672 0.968 0.314 1.954 7 0.674 0.980 0.322 1.977 8 0.684 0.958 0.196 1.838 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.155 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.153 0.001 0.000 0.154 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.144 0.005 0.000 0.149 -------------------------------------------------- tot 9.16 15.78 1.17 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.017 User time (sec): 162.245 System time (sec): 0.772 Elapsed time (sec): 163.118 Maximum memory used (kb): 884036. Average memory used (kb): N/A Minor page faults: 161926 Major page faults: 0 Voluntary context switches: 3863