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 23:55:47 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 0.222 0.487- 5 1.64 6 1.65 2 0.541 0.468 0.408- 6 1.62 8 1.63 3 0.327 0.356 0.677- 5 1.64 7 1.64 4 0.366 0.589 0.550- 7 1.64 8 1.70 5 0.331 0.226 0.577- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.62 1 1.65 7 0.296 0.517 0.681- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.499 0.620 0.450- 17 1.49 16 1.51 2 1.63 4 1.70 9 0.328 0.106 0.663- 5 1.48 10 0.216 0.232 0.483- 5 1.48 11 0.656 0.268 0.319- 6 1.48 12 0.689 0.334 0.557- 6 1.49 13 0.148 0.539 0.675- 7 1.49 14 0.350 0.570 0.809- 7 1.49 15 0.369 0.786 0.426- 16 0.505 0.681 0.312- 8 1.51 17 0.599 0.693 0.534- 8 1.49 18 0.328 0.746 0.480- 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) 0.468247040 0.221955390 0.486838030 0.541299810 0.468388430 0.407965370 0.327234330 0.355768370 0.677426970 0.365504200 0.588973410 0.550187620 0.331011160 0.225941250 0.576735990 0.594125560 0.319309040 0.443311480 0.295511970 0.517123770 0.680532850 0.499001370 0.619677750 0.450314350 0.327931620 0.106037100 0.663108290 0.216074240 0.231621780 0.483015430 0.656267500 0.268066790 0.318864820 0.689081460 0.334190110 0.557122490 0.148417180 0.539198460 0.675219350 0.349626460 0.569813150 0.808770170 0.369077470 0.786271310 0.425889490 0.504699870 0.681393530 0.312300430 0.598523530 0.692594100 0.533559860 0.328451350 0.746194210 0.479894990 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) 0.46824704 0.22195539 0.48683803 0.54129981 0.46838843 0.40796537 0.32723433 0.35576837 0.67742697 0.36550420 0.58897341 0.55018762 0.33101116 0.22594125 0.57673599 0.59412556 0.31930904 0.44331148 0.29551197 0.51712377 0.68053285 0.49900137 0.61967775 0.45031435 0.32793162 0.10603710 0.66310829 0.21607424 0.23162178 0.48301543 0.65626750 0.26806679 0.31886482 0.68908146 0.33419011 0.55712249 0.14841718 0.53919846 0.67521935 0.34962646 0.56981315 0.80877017 0.36907747 0.78627131 0.42588949 0.50469987 0.68139353 0.31230043 0.59852353 0.69259410 0.53355986 0.32845135 0.74619421 0.47989499 position of ions in cartesian coordinates (Angst): 4.68247040 2.21955390 4.86838030 5.41299810 4.68388430 4.07965370 3.27234330 3.55768370 6.77426970 3.65504200 5.88973410 5.50187620 3.31011160 2.25941250 5.76735990 5.94125560 3.19309040 4.43311480 2.95511970 5.17123770 6.80532850 4.99001370 6.19677750 4.50314350 3.27931620 1.06037100 6.63108290 2.16074240 2.31621780 4.83015430 6.56267500 2.68066790 3.18864820 6.89081460 3.34190110 5.57122490 1.48417180 5.39198460 6.75219350 3.49626460 5.69813150 8.08770170 3.69077470 7.86271310 4.25889490 5.04699870 6.81393530 3.12300430 5.98523530 6.92594100 5.33559860 3.28451350 7.46194210 4.79894990 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4067 (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) : 0.3762841E+03 (-0.1431532E+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 = 1153.23759925 -Hartree energ DENC = -2942.17936692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66669135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00553638 eigenvalues EBANDS = -268.16011452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.28409077 eV energy without entropy = 376.28962715 energy(sigma->0) = 376.28593623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3720818E+03 (-0.3597734E+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 = 1153.23759925 -Hartree energ DENC = -2942.17936692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66669135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00367890 eigenvalues EBANDS = -640.25109327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.20232731 eV energy without entropy = 4.19864841 energy(sigma->0) = 4.20110101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9978811E+02 (-0.9946755E+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 = 1153.23759925 -Hartree energ DENC = -2942.17936692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66669135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01642946 eigenvalues EBANDS = -740.05195577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58578463 eV energy without entropy = -95.60221409 energy(sigma->0) = -95.59126112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4561609E+01 (-0.4550699E+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 = 1153.23759925 -Hartree energ DENC = -2942.17936692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66669135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01835167 eigenvalues EBANDS = -744.61548701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14739367 eV energy without entropy = -100.16574534 energy(sigma->0) = -100.15351089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9369611E-01 (-0.9365814E-01) number of electron 50.0000060 magnetization augmentation part 2.7032488 magnetization Broyden mixing: rms(total) = 0.22696E+01 rms(broyden)= 0.22688E+01 rms(prec ) = 0.27720E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -2942.17936692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66669135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01801103 eigenvalues EBANDS = -744.70884249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24108978 eV energy without entropy = -100.25910081 energy(sigma->0) = -100.24709346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8641525E+01 (-0.3080612E+01) number of electron 50.0000050 magnetization augmentation part 2.1372424 magnetization Broyden mixing: rms(total) = 0.11828E+01 rms(broyden)= 0.11825E+01 rms(prec ) = 0.13147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 1.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3044.97153978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.38890835 PAW double counting = 3157.21786100 -3095.60787717 entropy T*S EENTRO = 0.02237834 eigenvalues EBANDS = -638.52204550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59956431 eV energy without entropy = -91.62194265 energy(sigma->0) = -91.60702376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8486564E+00 (-0.1697761E+00) number of electron 50.0000049 magnetization augmentation part 2.0476132 magnetization Broyden mixing: rms(total) = 0.48128E+00 rms(broyden)= 0.48121E+00 rms(prec ) = 0.58641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.1170 1.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3072.30212311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52924779 PAW double counting = 4870.02877809 -4808.54695769 entropy T*S EENTRO = 0.02407900 eigenvalues EBANDS = -612.35668246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75090794 eV energy without entropy = -90.77498694 energy(sigma->0) = -90.75893427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3838350E+00 (-0.5275926E-01) number of electron 50.0000050 magnetization augmentation part 2.0669209 magnetization Broyden mixing: rms(total) = 0.16552E+00 rms(broyden)= 0.16551E+00 rms(prec ) = 0.22721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.1868 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3088.41799455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79201871 PAW double counting = 5628.81269742 -5567.33609376 entropy T*S EENTRO = 0.02327667 eigenvalues EBANDS = -597.11372791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36707296 eV energy without entropy = -90.39034963 energy(sigma->0) = -90.37483185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9045213E-01 (-0.1305650E-01) number of electron 50.0000050 magnetization augmentation part 2.0693689 magnetization Broyden mixing: rms(total) = 0.42398E-01 rms(broyden)= 0.42378E-01 rms(prec ) = 0.87483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 2.3972 1.0948 1.0948 1.6050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3104.87580409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79278302 PAW double counting = 5932.68980220 -5871.26465066 entropy T*S EENTRO = 0.02236307 eigenvalues EBANDS = -581.51386481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27662083 eV energy without entropy = -90.29898390 energy(sigma->0) = -90.28407519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9729038E-02 (-0.4216380E-02) number of electron 50.0000049 magnetization augmentation part 2.0598934 magnetization Broyden mixing: rms(total) = 0.30459E-01 rms(broyden)= 0.30447E-01 rms(prec ) = 0.55357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 2.3894 2.3894 0.9410 1.1436 1.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3114.33811382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16159350 PAW double counting = 5947.69803363 -5886.28504871 entropy T*S EENTRO = 0.02240192 eigenvalues EBANDS = -572.39850876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26689179 eV energy without entropy = -90.28929371 energy(sigma->0) = -90.27435910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4440105E-02 (-0.1153800E-02) number of electron 50.0000050 magnetization augmentation part 2.0664979 magnetization Broyden mixing: rms(total) = 0.15531E-01 rms(broyden)= 0.15520E-01 rms(prec ) = 0.32205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 2.6034 2.2593 1.0233 1.0747 1.1568 1.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3116.22094530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09993949 PAW double counting = 5865.03902165 -5803.58276358 entropy T*S EENTRO = 0.02345571 eigenvalues EBANDS = -570.50279030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27133189 eV energy without entropy = -90.29478760 energy(sigma->0) = -90.27915046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1690691E-02 (-0.2769177E-03) number of electron 50.0000050 magnetization augmentation part 2.0656463 magnetization Broyden mixing: rms(total) = 0.11863E-01 rms(broyden)= 0.11862E-01 rms(prec ) = 0.23515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6459 2.9916 2.7231 1.2832 1.2832 0.9727 1.1337 1.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3118.57491644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18237555 PAW double counting = 5882.09816602 -5820.64276603 entropy T*S EENTRO = 0.02342626 eigenvalues EBANDS = -568.23205840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27302259 eV energy without entropy = -90.29644884 energy(sigma->0) = -90.28083134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.4441382E-02 (-0.2685531E-03) number of electron 50.0000049 magnetization augmentation part 2.0647880 magnetization Broyden mixing: rms(total) = 0.83898E-02 rms(broyden)= 0.83849E-02 rms(prec ) = 0.13976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6455 3.4375 2.4740 2.0521 0.9201 1.1035 1.1035 1.0365 1.0365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3120.44988309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19250668 PAW double counting = 5872.78725440 -5811.32256819 entropy T*S EENTRO = 0.02331085 eigenvalues EBANDS = -566.38083506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27746397 eV energy without entropy = -90.30077482 energy(sigma->0) = -90.28523425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1835012E-02 (-0.4374496E-04) number of electron 50.0000049 magnetization augmentation part 2.0642954 magnetization Broyden mixing: rms(total) = 0.54229E-02 rms(broyden)= 0.54225E-02 rms(prec ) = 0.93645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7866 4.6614 2.6278 2.2134 0.9497 1.0655 1.1736 1.1736 1.1073 1.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.32114787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22062433 PAW double counting = 5884.48200549 -5823.01866992 entropy T*S EENTRO = 0.02364611 eigenvalues EBANDS = -565.53850756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27929898 eV energy without entropy = -90.30294509 energy(sigma->0) = -90.28718101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3269357E-02 (-0.1019622E-03) number of electron 50.0000049 magnetization augmentation part 2.0630972 magnetization Broyden mixing: rms(total) = 0.38269E-02 rms(broyden)= 0.38215E-02 rms(prec ) = 0.58274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 5.5757 2.7083 2.2039 1.7289 0.9523 0.9523 1.1102 1.1102 1.0561 1.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.97594700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22940752 PAW double counting = 5885.63994353 -5824.17980757 entropy T*S EENTRO = 0.02409559 eigenvalues EBANDS = -564.89301084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28256834 eV energy without entropy = -90.30666392 energy(sigma->0) = -90.29060020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1617790E-02 (-0.2432377E-04) number of electron 50.0000049 magnetization augmentation part 2.0639044 magnetization Broyden mixing: rms(total) = 0.22556E-02 rms(broyden)= 0.22547E-02 rms(prec ) = 0.34164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8209 5.9819 2.7472 2.3941 1.7501 1.0608 1.0608 1.0906 1.0906 0.8861 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.93159008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21850006 PAW double counting = 5882.70752588 -5821.24564750 entropy T*S EENTRO = 0.02411733 eigenvalues EBANDS = -564.92984227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28418613 eV energy without entropy = -90.30830346 energy(sigma->0) = -90.29222524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.5466664E-03 (-0.1123110E-04) number of electron 50.0000049 magnetization augmentation part 2.0640100 magnetization Broyden mixing: rms(total) = 0.13925E-02 rms(broyden)= 0.13907E-02 rms(prec ) = 0.22314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8732 6.3551 2.8148 2.1386 2.1386 1.0691 1.0691 1.4721 1.1428 1.1428 0.9647 1.1181 1.0532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.96284931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21877323 PAW double counting = 5883.96208687 -5822.50057938 entropy T*S EENTRO = 0.02404845 eigenvalues EBANDS = -564.89896310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28473279 eV energy without entropy = -90.30878125 energy(sigma->0) = -90.29274894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.6942064E-03 (-0.1370955E-04) number of electron 50.0000049 magnetization augmentation part 2.0640301 magnetization Broyden mixing: rms(total) = 0.14160E-02 rms(broyden)= 0.14150E-02 rms(prec ) = 0.19048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9275 7.2718 3.5790 2.5943 2.2030 1.0635 1.0635 1.3651 1.0035 1.0035 1.0672 1.0672 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.88629148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21376986 PAW double counting = 5883.16412080 -5821.70258208 entropy T*S EENTRO = 0.02409027 eigenvalues EBANDS = -564.97128482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28542700 eV energy without entropy = -90.30951727 energy(sigma->0) = -90.29345709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7441955E-04 (-0.1663565E-05) number of electron 50.0000049 magnetization augmentation part 2.0640858 magnetization Broyden mixing: rms(total) = 0.11368E-02 rms(broyden)= 0.11367E-02 rms(prec ) = 0.14797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9126 7.3472 3.8136 2.6610 2.2021 1.6383 1.1146 1.1146 0.9345 0.9734 0.9734 1.0894 1.0894 0.9122 0.9122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.88764891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21331637 PAW double counting = 5883.12290261 -5821.66143645 entropy T*S EENTRO = 0.02413564 eigenvalues EBANDS = -564.96952113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28550142 eV energy without entropy = -90.30963706 energy(sigma->0) = -90.29354663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.7461372E-04 (-0.3228616E-05) number of electron 50.0000049 magnetization augmentation part 2.0640240 magnetization Broyden mixing: rms(total) = 0.34184E-03 rms(broyden)= 0.34002E-03 rms(prec ) = 0.49699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9268 7.5898 4.2409 2.6658 2.3107 1.8297 0.9922 0.9922 1.0789 1.0789 1.1195 1.1195 1.0162 1.0162 0.9478 0.9038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.89182524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21384646 PAW double counting = 5883.46672284 -5822.00544761 entropy T*S EENTRO = 0.02416345 eigenvalues EBANDS = -564.96578637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28557603 eV energy without entropy = -90.30973948 energy(sigma->0) = -90.29363052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.4848030E-04 (-0.6910454E-06) number of electron 50.0000049 magnetization augmentation part 2.0639798 magnetization Broyden mixing: rms(total) = 0.46622E-03 rms(broyden)= 0.46615E-03 rms(prec ) = 0.59053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9204 7.7831 4.3526 2.5857 2.5857 1.7865 1.4936 1.0892 1.0892 1.1270 1.1270 0.9663 0.9663 0.9871 0.9871 0.9000 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.88791084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21382534 PAW double counting = 5883.57872887 -5822.11750588 entropy T*S EENTRO = 0.02416885 eigenvalues EBANDS = -564.96968130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28562451 eV energy without entropy = -90.30979336 energy(sigma->0) = -90.29368080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2997614E-04 (-0.3233878E-06) number of electron 50.0000049 magnetization augmentation part 2.0639783 magnetization Broyden mixing: rms(total) = 0.46351E-03 rms(broyden)= 0.46350E-03 rms(prec ) = 0.59206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9891 7.9853 4.8721 2.9890 2.6679 2.2212 1.8180 0.9662 0.9662 1.0881 1.0881 1.1171 1.1171 1.0126 1.0126 0.9731 0.9731 0.9466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.88682813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21379939 PAW double counting = 5883.38432689 -5821.92306854 entropy T*S EENTRO = 0.02419657 eigenvalues EBANDS = -564.97083113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28565449 eV energy without entropy = -90.30985106 energy(sigma->0) = -90.29372001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.8979187E-05 (-0.3225615E-06) number of electron 50.0000049 magnetization augmentation part 2.0639783 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.23759925 -Hartree energ DENC = -3121.89074187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21400733 PAW double counting = 5883.25334618 -5821.79208178 entropy T*S EENTRO = 0.02422473 eigenvalues EBANDS = -564.96716851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28566347 eV energy without entropy = -90.30988819 energy(sigma->0) = -90.29373838 -------------------------------------------------------------------------------------------------------- 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 -79.6431 2 -79.6134 3 -79.5752 4 -79.6268 5 -93.0064 6 -93.0565 7 -93.0951 8 -93.3885 9 -39.5841 10 -39.5577 11 -39.7217 12 -39.6624 13 -39.6162 14 -39.6200 15 -40.6170 16 -39.6511 17 -39.7912 18 -41.0306 E-fermi : -5.6678 XC(G=0): -2.5645 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3012 2.00000 2 -23.7526 2.00000 3 -23.7066 2.00000 4 -23.1411 2.00000 5 -14.3603 2.00000 6 -13.1100 2.00000 7 -13.0150 2.00000 8 -11.2662 2.00000 9 -10.7229 2.00000 10 -10.0512 2.00000 11 -9.5349 2.00000 12 -9.2289 2.00000 13 -9.1587 2.00000 14 -8.9689 2.00000 15 -8.4574 2.00000 16 -8.3508 2.00000 17 -8.0224 2.00000 18 -7.4684 2.00000 19 -7.4504 2.00000 20 -7.0382 2.00000 21 -6.9400 2.00000 22 -6.4834 2.00000 23 -6.1469 2.00365 24 -5.9727 2.05311 25 -5.8158 1.94606 26 0.0193 0.00000 27 0.2687 0.00000 28 0.4833 0.00000 29 0.6601 0.00000 30 0.8132 0.00000 31 1.3232 0.00000 32 1.3774 0.00000 33 1.5232 0.00000 34 1.5901 0.00000 35 1.6688 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3015 2.00000 2 -23.7532 2.00000 3 -23.7070 2.00000 4 -23.1417 2.00000 5 -14.3605 2.00000 6 -13.1104 2.00000 7 -13.0153 2.00000 8 -11.2667 2.00000 9 -10.7231 2.00000 10 -10.0509 2.00000 11 -9.5359 2.00000 12 -9.2297 2.00000 13 -9.1595 2.00000 14 -8.9688 2.00000 15 -8.4580 2.00000 16 -8.3513 2.00000 17 -8.0228 2.00000 18 -7.4692 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-.156E+01 0.161E+02 0.116E+02 0.416E-02 -.587E-03 -.261E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68247 2.21955 4.86838 0.391272 0.067773 -0.103070 5.41300 4.68388 4.07965 0.346843 -0.116013 -0.223650 3.27234 3.55768 6.77427 0.015707 0.009558 0.070456 3.65504 5.88973 5.50188 0.322091 -0.272509 -0.019715 3.31011 2.25941 5.76736 -0.145671 -0.050823 0.094341 5.94126 3.19309 4.43311 -0.034999 -0.249874 0.129965 2.95512 5.17124 6.80533 0.108222 -0.150989 -0.061004 4.99001 6.19678 4.50314 -0.198227 -0.271741 0.213001 3.27932 1.06037 6.63108 0.003818 -0.146010 0.012893 2.16074 2.31622 4.83015 -0.101068 -0.013490 -0.048964 6.56267 2.68067 3.18865 0.036745 -0.234083 0.065927 6.89081 3.34190 5.57122 0.096793 -0.209258 0.021622 1.48417 5.39198 6.75219 0.018018 0.037886 -0.131670 3.49626 5.69813 8.08770 0.098068 0.048345 -0.088219 3.69077 7.86271 4.25889 -0.669565 0.461214 0.266720 5.04700 6.81394 3.12300 -0.520159 -0.019828 0.432337 5.98524 6.92594 5.33560 -0.012819 -0.043518 0.091147 3.28451 7.46194 4.79895 0.244932 1.153361 -0.722118 ----------------------------------------------------------------------------------- total drift: 0.011918 0.006363 0.004274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2856634684 eV energy without entropy= -90.3098881949 energy(sigma->0) = -90.29373838 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.969 0.005 4.212 2 1.237 2.995 0.005 4.236 3 1.237 2.973 0.005 4.216 4 1.236 2.971 0.005 4.211 5 0.674 0.963 0.309 1.947 6 0.674 0.966 0.314 1.955 7 0.671 0.954 0.306 1.932 8 0.667 0.926 0.297 1.890 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 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 0.158 0.001 0.000 0.159 16 0.149 0.001 0.000 0.150 17 0.152 0.001 0.000 0.152 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.73 1.25 26.13 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): 161.273 User time (sec): 159.893 System time (sec): 1.380 Elapsed time (sec): 161.573 Maximum memory used (kb): 890816. Average memory used (kb): N/A Minor page faults: 184319 Major page faults: 0 Voluntary context switches: 5671