vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:45:00 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 0.470 0.227 0.491- 5 1.64 6 1.64 2 0.555 0.473 0.414- 8 1.62 6 1.63 3 0.323 0.353 0.677- 5 1.64 7 1.65 4 0.355 0.579 0.531- 7 1.65 8 1.70 5 0.330 0.223 0.576- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.599 0.320 0.449- 11 1.47 12 1.49 2 1.63 1 1.64 7 0.294 0.515 0.670- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.496 0.620 0.446- 17 1.49 16 1.51 2 1.62 4 1.70 9 0.328 0.100 0.658- 5 1.48 10 0.215 0.228 0.483- 5 1.49 11 0.653 0.265 0.323- 6 1.47 12 0.697 0.323 0.560- 6 1.49 13 0.147 0.538 0.671- 7 1.49 14 0.360 0.576 0.789- 7 1.49 15 0.375 0.801 0.458- 16 0.492 0.680 0.307- 8 1.51 17 0.591 0.698 0.531- 8 1.49 18 0.329 0.752 0.498- 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) 0.469988330 0.226882530 0.490959590 0.554780260 0.472730620 0.413882310 0.323340820 0.353239790 0.676529070 0.355166420 0.579217530 0.531077520 0.330358490 0.223454760 0.576008570 0.598622060 0.319761750 0.448578650 0.294221900 0.515257780 0.670336100 0.496219360 0.620060560 0.445707270 0.327950710 0.099585290 0.657563970 0.214552650 0.227663660 0.482689070 0.653265650 0.264839500 0.323421230 0.696695400 0.323140210 0.560428000 0.147347400 0.538488640 0.670979230 0.360217340 0.576461540 0.788866300 0.375367890 0.801348440 0.457822730 0.492221670 0.680165640 0.307469490 0.590713410 0.698385520 0.530761960 0.329056320 0.751834160 0.497976930 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) 0.46998833 0.22688253 0.49095959 0.55478026 0.47273062 0.41388231 0.32334082 0.35323979 0.67652907 0.35516642 0.57921753 0.53107752 0.33035849 0.22345476 0.57600857 0.59862206 0.31976175 0.44857865 0.29422190 0.51525778 0.67033610 0.49621936 0.62006056 0.44570727 0.32795071 0.09958529 0.65756397 0.21455265 0.22766366 0.48268907 0.65326565 0.26483950 0.32342123 0.69669540 0.32314021 0.56042800 0.14734740 0.53848864 0.67097923 0.36021734 0.57646154 0.78886630 0.37536789 0.80134844 0.45782273 0.49222167 0.68016564 0.30746949 0.59071341 0.69838552 0.53076196 0.32905632 0.75183416 0.49797693 position of ions in cartesian coordinates (Angst): 4.69988330 2.26882530 4.90959590 5.54780260 4.72730620 4.13882310 3.23340820 3.53239790 6.76529070 3.55166420 5.79217530 5.31077520 3.30358490 2.23454760 5.76008570 5.98622060 3.19761750 4.48578650 2.94221900 5.15257780 6.70336100 4.96219360 6.20060560 4.45707270 3.27950710 0.99585290 6.57563970 2.14552650 2.27663660 4.82689070 6.53265650 2.64839500 3.23421230 6.96695400 3.23140210 5.60428000 1.47347400 5.38488640 6.70979230 3.60217340 5.76461540 7.88866300 3.75367890 8.01348440 4.57822730 4.92221670 6.80165640 3.07469490 5.90713410 6.98385520 5.30761960 3.29056320 7.51834160 4.97976930 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1346 Maximum index for augmentation-charges 4063 (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) : 0.3763252E+03 (-0.1431527E+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 = 1158.48238695 -Hartree energ DENC = -2947.45087312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64925779 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00121891 eigenvalues EBANDS = -268.08164964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.32515887 eV energy without entropy = 376.32393996 energy(sigma->0) = 376.32475257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722957E+03 (-0.3603309E+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 = 1158.48238695 -Hartree energ DENC = -2947.45087312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64925779 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00862041 eigenvalues EBANDS = -640.38479339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.02941662 eV energy without entropy = 4.02079621 energy(sigma->0) = 4.02654315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9960443E+02 (-0.9927518E+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 = 1158.48238695 -Hartree energ DENC = -2947.45087312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64925779 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01677049 eigenvalues EBANDS = -739.99737455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57501446 eV energy without entropy = -95.59178495 energy(sigma->0) = -95.58060462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4738220E+01 (-0.4726882E+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 = 1158.48238695 -Hartree energ DENC = -2947.45087312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64925779 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02262735 eigenvalues EBANDS = -744.74145153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31323458 eV energy without entropy = -100.33586192 energy(sigma->0) = -100.32077703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9714006E-01 (-0.9709278E-01) number of electron 49.9999999 magnetization augmentation part 2.7017063 magnetization Broyden mixing: rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01 rms(prec ) = 0.27705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -2947.45087312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64925779 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02219178 eigenvalues EBANDS = -744.83815602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41037464 eV energy without entropy = -100.43256642 energy(sigma->0) = -100.41777190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) : 0.8619304E+01 (-0.3071339E+01) number of electron 50.0000002 magnetization augmentation part 2.1391169 magnetization Broyden mixing: rms(total) = 0.11833E+01 rms(broyden)= 0.11830E+01 rms(prec ) = 0.13143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 1.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3050.12320461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.36896942 PAW double counting = 3160.81698694 -3099.21110198 entropy T*S EENTRO = 0.03171195 eigenvalues EBANDS = -638.79197064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79107078 eV energy without entropy = -91.82278273 energy(sigma->0) = -91.80164143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8320934E+00 (-0.1735784E+00) number of electron 50.0000003 magnetization augmentation part 2.0480877 magnetization Broyden mixing: rms(total) = 0.48026E+00 rms(broyden)= 0.48019E+00 rms(prec ) = 0.58461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 1.1217 1.4243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3077.84765589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52330519 PAW double counting = 4886.09516736 -4824.62506188 entropy T*S EENTRO = 0.03067006 eigenvalues EBANDS = -612.25294041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95897743 eV energy without entropy = -90.98964749 energy(sigma->0) = -90.96920079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3783362E+00 (-0.5008030E-01) number of electron 50.0000002 magnetization augmentation part 2.0666993 magnetization Broyden mixing: rms(total) = 0.16733E+00 rms(broyden)= 0.16732E+00 rms(prec ) = 0.22867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1964 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3093.80178296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.76707757 PAW double counting = 5637.31698182 -5575.85228693 entropy T*S EENTRO = 0.02742686 eigenvalues EBANDS = -597.15559572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58064121 eV energy without entropy = -90.60806808 energy(sigma->0) = -90.58978350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9079717E-01 (-0.1378865E-01) number of electron 50.0000002 magnetization augmentation part 2.0702267 magnetization Broyden mixing: rms(total) = 0.42141E-01 rms(broyden)= 0.42119E-01 rms(prec ) = 0.86733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 2.3484 1.1039 1.1039 1.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3110.13587268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77109430 PAW double counting = 5951.16757085 -5889.75316222 entropy T*S EENTRO = 0.02584258 eigenvalues EBANDS = -581.68285501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48984404 eV energy without entropy = -90.51568662 energy(sigma->0) = -90.49845823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.9226897E-02 (-0.3368673E-02) number of electron 50.0000002 magnetization augmentation part 2.0615991 magnetization Broyden mixing: rms(total) = 0.28517E-01 rms(broyden)= 0.28505E-01 rms(prec ) = 0.55194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 2.3987 2.3987 0.9536 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3118.71828904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10393060 PAW double counting = 5961.38150726 -5899.97901058 entropy T*S EENTRO = 0.02768881 eigenvalues EBANDS = -573.41398232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48061714 eV energy without entropy = -90.50830595 energy(sigma->0) = -90.48984674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3732074E-02 (-0.1131239E-02) number of electron 50.0000002 magnetization augmentation part 2.0663674 magnetization Broyden mixing: rms(total) = 0.16328E-01 rms(broyden)= 0.16314E-01 rms(prec ) = 0.33191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.5510 2.1566 1.0657 1.0657 1.1279 1.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3121.84613936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10670664 PAW double counting = 5894.83580729 -5833.39450279 entropy T*S EENTRO = 0.02886249 eigenvalues EBANDS = -570.33262162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48434922 eV energy without entropy = -90.51321171 energy(sigma->0) = -90.49397005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1440186E-02 (-0.2152403E-03) number of electron 50.0000002 magnetization augmentation part 2.0636482 magnetization Broyden mixing: rms(total) = 0.10222E-01 rms(broyden)= 0.10217E-01 rms(prec ) = 0.24294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 2.7344 2.7344 0.9715 1.2614 1.2614 1.0859 1.0859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3123.74003230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17730190 PAW double counting = 5910.33913904 -5848.90239001 entropy T*S EENTRO = 0.02836424 eigenvalues EBANDS = -568.50571042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48578940 eV energy without entropy = -90.51415364 energy(sigma->0) = -90.49524415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4346608E-02 (-0.3533540E-03) number of electron 50.0000002 magnetization augmentation part 2.0674182 magnetization Broyden mixing: rms(total) = 0.11508E-01 rms(broyden)= 0.11504E-01 rms(prec ) = 0.18003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 3.4020 2.5313 1.9455 1.1000 1.1000 0.8986 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3125.10413057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15189270 PAW double counting = 5880.98974918 -5819.53156640 entropy T*S EENTRO = 0.02842341 eigenvalues EBANDS = -567.14204246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49013601 eV energy without entropy = -90.51855942 energy(sigma->0) = -90.49961048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2027851E-02 (-0.7314030E-04) number of electron 50.0000002 magnetization augmentation part 2.0660821 magnetization Broyden mixing: rms(total) = 0.61740E-02 rms(broyden)= 0.61733E-02 rms(prec ) = 0.10491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7089 4.2689 2.4642 2.2467 1.0647 1.0647 1.1672 1.1672 1.0478 0.8886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3126.48509901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19392726 PAW double counting = 5894.62238105 -5833.16864713 entropy T*S EENTRO = 0.02860538 eigenvalues EBANDS = -565.80086955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49216386 eV energy without entropy = -90.52076924 energy(sigma->0) = -90.50169899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3592374E-02 (-0.1702508E-03) number of electron 50.0000002 magnetization augmentation part 2.0629851 magnetization Broyden mixing: rms(total) = 0.58848E-02 rms(broyden)= 0.58789E-02 rms(prec ) = 0.81827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7403 5.1875 2.6477 2.2480 1.3500 1.0235 1.0235 1.0748 1.0748 0.8865 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.42576042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21474738 PAW double counting = 5906.83107829 -5845.38493646 entropy T*S EENTRO = 0.02888064 eigenvalues EBANDS = -564.87730381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49575624 eV energy without entropy = -90.52463688 energy(sigma->0) = -90.50538312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1147763E-02 (-0.2262994E-04) number of electron 50.0000002 magnetization augmentation part 2.0638867 magnetization Broyden mixing: rms(total) = 0.36533E-02 rms(broyden)= 0.36529E-02 rms(prec ) = 0.50718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8104 6.0086 2.7620 2.4782 1.6432 1.0431 1.0431 0.8757 1.0339 1.0339 0.9963 0.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.31210344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20039628 PAW double counting = 5902.49664277 -5841.04804476 entropy T*S EENTRO = 0.02882623 eigenvalues EBANDS = -564.98015923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49690400 eV energy without entropy = -90.52573023 energy(sigma->0) = -90.50651274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1117457E-02 (-0.2883341E-04) number of electron 50.0000002 magnetization augmentation part 2.0648094 magnetization Broyden mixing: rms(total) = 0.14819E-02 rms(broyden)= 0.14785E-02 rms(prec ) = 0.23357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8481 6.5903 3.0043 2.4530 1.9254 1.0196 1.0196 1.0116 0.9817 1.0845 1.0845 1.0014 1.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.30115315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19607968 PAW double counting = 5900.73505945 -5839.28602229 entropy T*S EENTRO = 0.02868165 eigenvalues EBANDS = -564.98820495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49802146 eV energy without entropy = -90.52670311 energy(sigma->0) = -90.50758201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.5694450E-03 (-0.5807329E-05) number of electron 50.0000002 magnetization augmentation part 2.0648239 magnetization Broyden mixing: rms(total) = 0.12123E-02 rms(broyden)= 0.12119E-02 rms(prec ) = 0.17007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8901 7.1175 3.3433 2.3447 2.3447 1.0428 1.0428 1.2988 1.1395 1.1395 0.9710 0.9710 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.22976885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19134037 PAW double counting = 5899.11076243 -5837.66161495 entropy T*S EENTRO = 0.02867970 eigenvalues EBANDS = -565.05552775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49859090 eV energy without entropy = -90.52727060 energy(sigma->0) = -90.50815080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2561760E-03 (-0.3783046E-05) number of electron 50.0000002 magnetization augmentation part 2.0649619 magnetization Broyden mixing: rms(total) = 0.96186E-03 rms(broyden)= 0.96123E-03 rms(prec ) = 0.12543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 7.4445 3.8052 2.6271 2.2674 1.5585 1.0090 1.0090 1.0260 1.0260 1.0780 1.0780 0.9570 0.9570 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.20747517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18970030 PAW double counting = 5898.58109661 -5837.13147981 entropy T*S EENTRO = 0.02871979 eigenvalues EBANDS = -565.07694695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49884708 eV energy without entropy = -90.52756686 energy(sigma->0) = -90.50842034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.8386424E-04 (-0.1875685E-05) number of electron 50.0000002 magnetization augmentation part 2.0647025 magnetization Broyden mixing: rms(total) = 0.43805E-03 rms(broyden)= 0.43732E-03 rms(prec ) = 0.58585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9065 7.5352 4.1015 2.5556 2.5556 1.7121 1.0587 1.0587 1.0556 1.0556 1.0412 1.0412 1.0285 1.0285 0.9246 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.24547465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19212973 PAW double counting = 5899.52285435 -5838.07391115 entropy T*S EENTRO = 0.02873865 eigenvalues EBANDS = -565.04080601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49893094 eV energy without entropy = -90.52766959 energy(sigma->0) = -90.50851049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4824347E-04 (-0.7097846E-06) number of electron 50.0000002 magnetization augmentation part 2.0646811 magnetization Broyden mixing: rms(total) = 0.18095E-03 rms(broyden)= 0.18055E-03 rms(prec ) = 0.25935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9309 7.7205 4.6522 2.6465 2.4723 2.0162 1.0364 1.0364 1.0234 1.0234 1.2118 1.0215 1.0215 1.0932 1.0932 0.9130 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.22632617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19120074 PAW double counting = 5899.30142882 -5837.85207194 entropy T*S EENTRO = 0.02871446 eigenvalues EBANDS = -565.05946323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49897918 eV energy without entropy = -90.52769364 energy(sigma->0) = -90.50855067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.2140868E-04 (-0.3258356E-06) number of electron 50.0000002 magnetization augmentation part 2.0646914 magnetization Broyden mixing: rms(total) = 0.24635E-03 rms(broyden)= 0.24630E-03 rms(prec ) = 0.31278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 7.8563 4.8643 2.7337 2.6334 2.1665 1.5712 1.0490 1.0490 1.0707 1.0707 1.0247 1.0247 1.0822 1.0822 0.9319 0.9319 0.8208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.22943314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19155715 PAW double counting = 5899.59737383 -5838.14804752 entropy T*S EENTRO = 0.02871335 eigenvalues EBANDS = -565.05670241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49900059 eV energy without entropy = -90.52771394 energy(sigma->0) = -90.50857171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.9970866E-05 (-0.1183912E-06) number of electron 50.0000002 magnetization augmentation part 2.0646914 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.48238695 -Hartree energ DENC = -3127.23153601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19163183 PAW double counting = 5899.52303958 -5838.07374453 entropy T*S EENTRO = 0.02871930 eigenvalues EBANDS = -565.05465887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49901056 eV energy without entropy = -90.52772986 energy(sigma->0) = -90.50858366 -------------------------------------------------------------------------------------------------------- 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 -79.7157 2 -79.6119 3 -79.5747 4 -79.5281 5 -93.0653 6 -93.0774 7 -93.0619 8 -93.3204 9 -39.6723 10 -39.6270 11 -39.6946 12 -39.7431 13 -39.5762 14 -39.6127 15 -40.4486 16 -39.7488 17 -39.8046 18 -40.9316 E-fermi : -5.7576 XC(G=0): -2.5594 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3049 2.00000 2 -23.7872 2.00000 3 -23.6801 2.00000 4 -23.1216 2.00000 5 -14.3198 2.00000 6 -13.0981 2.00000 7 -12.9909 2.00000 8 -11.2398 2.00000 9 -10.7018 2.00000 10 -9.8978 2.00000 11 -9.6033 2.00000 12 -9.2576 2.00000 13 -9.1661 2.00000 14 -8.8105 2.00000 15 -8.5686 2.00000 16 -8.3677 2.00000 17 -8.1391 2.00000 18 -7.5046 2.00000 19 -7.4569 2.00000 20 -7.0520 2.00000 21 -6.9920 2.00000 22 -6.3575 2.00019 23 -6.1824 2.01050 24 -6.0076 2.07073 25 -5.8993 1.92552 26 0.0677 0.00000 27 0.2683 0.00000 28 0.4628 0.00000 29 0.6365 0.00000 30 0.8918 0.00000 31 1.3603 0.00000 32 1.4272 0.00000 33 1.4526 0.00000 34 1.5888 0.00000 35 1.6986 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3051 2.00000 2 -23.7878 2.00000 3 -23.6806 2.00000 4 -23.1221 2.00000 5 -14.3200 2.00000 6 -13.0985 2.00000 7 -12.9912 2.00000 8 -11.2404 2.00000 9 -10.7018 2.00000 10 -9.8972 2.00000 11 -9.6045 2.00000 12 -9.2589 2.00000 13 -9.1670 2.00000 14 -8.8098 2.00000 15 -8.5696 2.00000 16 -8.3676 2.00000 17 -8.1396 2.00000 18 -7.5054 2.00000 19 -7.4581 2.00000 20 -7.0528 2.00000 21 -6.9932 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-.239E+01 0.178E+02 0.129E+02 0.691E-03 -.106E-02 0.671E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69988 2.26883 4.90960 0.190971 -0.064244 -0.127070 5.54780 4.72731 4.13882 0.717964 -0.672189 -0.201639 3.23341 3.53240 6.76529 -0.029388 0.004758 0.140590 3.55166 5.79218 5.31078 0.367441 -0.323561 -0.069009 3.30358 2.23455 5.76009 -0.186477 0.030001 0.138625 5.98622 3.19762 4.48579 -0.079392 0.026948 -0.064519 2.94222 5.15258 6.70336 0.073900 -0.076497 -0.138022 4.96219 6.20061 4.45707 -0.572187 -0.193688 0.317207 3.27951 0.99585 6.57564 0.031501 -0.018031 0.051348 2.14553 2.27664 4.82689 0.002569 -0.016157 -0.097224 6.53266 2.64840 3.23421 0.175780 -0.220754 -0.115438 6.96695 3.23140 5.60428 0.052401 -0.082629 0.043306 1.47347 5.38489 6.70979 0.022343 0.033691 -0.047660 3.60217 5.76462 7.88866 0.015138 0.008302 -0.026799 3.75368 8.01348 4.57823 -0.650399 0.371168 0.293285 4.92222 6.80166 3.07469 -0.473167 -0.014432 0.447359 5.90713 6.98386 5.30762 -0.162316 -0.031952 0.063602 3.29056 7.51834 4.97977 0.503319 1.239266 -0.607943 ----------------------------------------------------------------------------------- total drift: -0.001636 -0.003245 -0.005965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4990105639 eV energy without entropy= -90.5277298630 energy(sigma->0) = -90.50858366 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.977 0.005 4.218 2 1.234 2.998 0.005 4.237 3 1.238 2.971 0.005 4.214 4 1.237 2.966 0.005 4.207 5 0.673 0.964 0.310 1.948 6 0.673 0.966 0.315 1.955 7 0.672 0.954 0.303 1.930 8 0.670 0.932 0.298 1.900 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.155 12 0.152 0.001 0.000 0.153 13 0.153 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 0.149 17 0.151 0.001 0.000 0.152 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 161.066 User time (sec): 160.150 System time (sec): 0.916 Elapsed time (sec): 161.207 Maximum memory used (kb): 886184. Average memory used (kb): N/A Minor page faults: 165628 Major page faults: 0 Voluntary context switches: 3697