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 02:27:03 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 0.465 0.243 0.487- 5 1.64 6 1.64 2 0.527 0.484 0.384- 6 1.64 8 1.65 3 0.320 0.359 0.684- 5 1.64 7 1.64 4 0.323 0.608 0.592- 18 0.97 7 1.66 5 0.328 0.235 0.576- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.340 0.433- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.269 0.512 0.716- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.541 0.648 0.378- 16 1.50 15 1.50 17 1.50 2 1.65 9 0.331 0.109 0.654- 5 1.49 10 0.210 0.240 0.486- 5 1.49 11 0.649 0.270 0.318- 6 1.49 12 0.683 0.364 0.545- 6 1.49 13 0.120 0.516 0.723- 7 1.49 14 0.330 0.552 0.846- 7 1.49 15 0.409 0.712 0.349- 8 1.50 16 0.635 0.681 0.266- 8 1.50 17 0.597 0.703 0.506- 8 1.50 18 0.287 0.698 0.587- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465421320 0.243028450 0.487166870 0.526614500 0.484026650 0.383751440 0.319606530 0.359019150 0.683525190 0.322772080 0.608077970 0.592073060 0.328372090 0.235206520 0.576323480 0.586620280 0.339809580 0.433432340 0.269129280 0.511693620 0.716483600 0.540794980 0.648060370 0.377845310 0.331452970 0.108603960 0.654027900 0.209968150 0.239749710 0.486150840 0.648889850 0.269880910 0.317982830 0.682977810 0.363719390 0.544817470 0.120188750 0.515638520 0.723335730 0.330377340 0.551842620 0.846192180 0.408759180 0.712425560 0.349074430 0.634673780 0.680984140 0.266135810 0.596679840 0.702792760 0.505824750 0.286787420 0.697958110 0.586914680 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) 0.46542132 0.24302845 0.48716687 0.52661450 0.48402665 0.38375144 0.31960653 0.35901915 0.68352519 0.32277208 0.60807797 0.59207306 0.32837209 0.23520652 0.57632348 0.58662028 0.33980958 0.43343234 0.26912928 0.51169362 0.71648360 0.54079498 0.64806037 0.37784531 0.33145297 0.10860396 0.65402790 0.20996815 0.23974971 0.48615084 0.64888985 0.26988091 0.31798283 0.68297781 0.36371939 0.54481747 0.12018875 0.51563852 0.72333573 0.33037734 0.55184262 0.84619218 0.40875918 0.71242556 0.34907443 0.63467378 0.68098414 0.26613581 0.59667984 0.70279276 0.50582475 0.28678742 0.69795811 0.58691468 position of ions in cartesian coordinates (Angst): 4.65421320 2.43028450 4.87166870 5.26614500 4.84026650 3.83751440 3.19606530 3.59019150 6.83525190 3.22772080 6.08077970 5.92073060 3.28372090 2.35206520 5.76323480 5.86620280 3.39809580 4.33432340 2.69129280 5.11693620 7.16483600 5.40794980 6.48060370 3.77845310 3.31452970 1.08603960 6.54027900 2.09968150 2.39749710 4.86150840 6.48889850 2.69880910 3.17982830 6.82977810 3.63719390 5.44817470 1.20188750 5.15638520 7.23335730 3.30377340 5.51842620 8.46192180 4.08759180 7.12425560 3.49074430 6.34673780 6.80984140 2.66135810 5.96679840 7.02792760 5.05824750 2.86787420 6.97958110 5.86914680 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4068 (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) : 0.3662692E+03 (-0.1431794E+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 = 946.17112156 -Hartree energ DENC = -2740.53608371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90763206 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00485820 eigenvalues EBANDS = -272.00317225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.26917384 eV energy without entropy = 366.26431564 energy(sigma->0) = 366.26755444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3636163E+03 (-0.3524253E+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 = 946.17112156 -Hartree energ DENC = -2740.53608371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90763206 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145098 eigenvalues EBANDS = -635.61611423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.65282465 eV energy without entropy = 2.65137367 energy(sigma->0) = 2.65234099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9851268E+02 (-0.9820449E+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 = 946.17112156 -Hartree energ DENC = -2740.53608371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90763206 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02644479 eigenvalues EBANDS = -734.15378718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.85985449 eV energy without entropy = -95.88629928 energy(sigma->0) = -95.86866942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4320057E+01 (-0.4310689E+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 = 946.17112156 -Hartree energ DENC = -2740.53608371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90763206 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03147331 eigenvalues EBANDS = -738.47887266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17991145 eV energy without entropy = -100.21138476 energy(sigma->0) = -100.19040255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8647445E-01 (-0.8643821E-01) number of electron 49.9999963 magnetization augmentation part 2.6720593 magnetization Broyden mixing: rms(total) = 0.22208E+01 rms(broyden)= 0.22197E+01 rms(prec ) = 0.27316E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2740.53608371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90763206 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03110098 eigenvalues EBANDS = -738.56497478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26638590 eV energy without entropy = -100.29748688 energy(sigma->0) = -100.27675290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8580209E+01 (-0.3073992E+01) number of electron 49.9999969 magnetization augmentation part 2.1110269 magnetization Broyden mixing: rms(total) = 0.11610E+01 rms(broyden)= 0.11606E+01 rms(prec ) = 0.12976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 1.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2843.68383857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61280648 PAW double counting = 3102.96758322 -3041.37718533 entropy T*S EENTRO = 0.02631501 eigenvalues EBANDS = -632.03813013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68617657 eV energy without entropy = -91.71249157 energy(sigma->0) = -91.69494824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8400370E+00 (-0.1817326E+00) number of electron 49.9999970 magnetization augmentation part 2.0250412 magnetization Broyden mixing: rms(total) = 0.48200E+00 rms(broyden)= 0.48193E+00 rms(prec ) = 0.59173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.1388 1.3970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2870.51804216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71443973 PAW double counting = 4717.49560457 -4656.01909631 entropy T*S EENTRO = 0.02648103 eigenvalues EBANDS = -606.35179916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84613956 eV energy without entropy = -90.87262058 energy(sigma->0) = -90.85496657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4009310E+00 (-0.5633556E-01) number of electron 49.9999969 magnetization augmentation part 2.0479310 magnetization Broyden mixing: rms(total) = 0.16791E+00 rms(broyden)= 0.16789E+00 rms(prec ) = 0.23457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.1792 1.0953 1.0953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2886.08880890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96716735 PAW double counting = 5431.57987256 -5370.10933683 entropy T*S EENTRO = 0.02614679 eigenvalues EBANDS = -591.62652224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44520852 eV energy without entropy = -90.47135531 energy(sigma->0) = -90.45392412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9537682E-01 (-0.1287844E-01) number of electron 49.9999969 magnetization augmentation part 2.0517801 magnetization Broyden mixing: rms(total) = 0.46305E-01 rms(broyden)= 0.46276E-01 rms(prec ) = 0.94674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 2.2934 1.1542 1.1542 0.9928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2901.87064391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95880154 PAW double counting = 5731.83061969 -5670.41415466 entropy T*S EENTRO = 0.02507041 eigenvalues EBANDS = -576.68579752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34983170 eV energy without entropy = -90.37490210 energy(sigma->0) = -90.35818850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8649321E-02 (-0.3785082E-02) number of electron 49.9999970 magnetization augmentation part 2.0437747 magnetization Broyden mixing: rms(total) = 0.33893E-01 rms(broyden)= 0.33877E-01 rms(prec ) = 0.66469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.2012 1.7084 0.8840 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2908.48508518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24658741 PAW double counting = 5763.37946141 -5701.97607990 entropy T*S EENTRO = 0.02553140 eigenvalues EBANDS = -570.33787027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34118238 eV energy without entropy = -90.36671377 energy(sigma->0) = -90.34969284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.2399954E-02 (-0.7842017E-03) number of electron 49.9999969 magnetization augmentation part 2.0448241 magnetization Broyden mixing: rms(total) = 0.16294E-01 rms(broyden)= 0.16277E-01 rms(prec ) = 0.42609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.5337 2.3965 1.0776 1.0776 0.8821 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2911.56629566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29328107 PAW double counting = 5730.26546938 -5668.83544096 entropy T*S EENTRO = 0.02630965 eigenvalues EBANDS = -567.33317856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34358233 eV energy without entropy = -90.36989198 energy(sigma->0) = -90.35235221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1981670E-02 (-0.3590589E-03) number of electron 49.9999969 magnetization augmentation part 2.0446924 magnetization Broyden mixing: rms(total) = 0.11680E-01 rms(broyden)= 0.11678E-01 rms(prec ) = 0.26111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 2.7810 2.6560 1.1746 1.1746 1.0307 0.9507 0.9507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2915.20062246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39506931 PAW double counting = 5721.67199675 -5660.22833297 entropy T*S EENTRO = 0.02615694 eigenvalues EBANDS = -563.81610433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34556400 eV energy without entropy = -90.37172094 energy(sigma->0) = -90.35428298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.4674790E-02 (-0.3274090E-03) number of electron 49.9999970 magnetization augmentation part 2.0453467 magnetization Broyden mixing: rms(total) = 0.85392E-02 rms(broyden)= 0.85316E-02 rms(prec ) = 0.15711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6766 3.5445 2.6006 2.2821 1.1232 1.1232 0.9247 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2917.04653815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40515364 PAW double counting = 5705.62612195 -5644.17074099 entropy T*S EENTRO = 0.02600837 eigenvalues EBANDS = -561.99651637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35023879 eV energy without entropy = -90.37624716 energy(sigma->0) = -90.35890825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4531418E-02 (-0.1035714E-03) number of electron 49.9999969 magnetization augmentation part 2.0437258 magnetization Broyden mixing: rms(total) = 0.45970E-02 rms(broyden)= 0.45952E-02 rms(prec ) = 0.79980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7215 4.4838 2.5786 2.2725 1.1113 1.1113 1.1224 0.9435 0.9349 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.41568444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43632170 PAW double counting = 5710.61367721 -5649.16042017 entropy T*S EENTRO = 0.02604405 eigenvalues EBANDS = -560.66098132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35477021 eV energy without entropy = -90.38081426 energy(sigma->0) = -90.36345156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1766959E-02 (-0.3184774E-04) number of electron 49.9999969 magnetization augmentation part 2.0441276 magnetization Broyden mixing: rms(total) = 0.22655E-02 rms(broyden)= 0.22633E-02 rms(prec ) = 0.48660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7866 5.3551 2.6671 2.3412 1.2222 1.2222 0.9382 1.1202 1.1202 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.56268678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42827727 PAW double counting = 5705.68904378 -5644.23402930 entropy T*S EENTRO = 0.02607645 eigenvalues EBANDS = -560.50949135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35653717 eV energy without entropy = -90.38261362 energy(sigma->0) = -90.36522932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1723260E-02 (-0.1445682E-04) number of electron 49.9999969 magnetization augmentation part 2.0443881 magnetization Broyden mixing: rms(total) = 0.13598E-02 rms(broyden)= 0.13593E-02 rms(prec ) = 0.28229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8605 5.8974 2.7732 2.5255 1.8463 0.9423 0.9423 1.1922 1.1922 1.1163 1.1163 0.9212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.59874792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42112087 PAW double counting = 5705.69196266 -5644.23693245 entropy T*S EENTRO = 0.02607244 eigenvalues EBANDS = -560.46800879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35826043 eV energy without entropy = -90.38433287 energy(sigma->0) = -90.36695124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1077205E-02 (-0.1025944E-04) number of electron 49.9999969 magnetization augmentation part 2.0443059 magnetization Broyden mixing: rms(total) = 0.68273E-03 rms(broyden)= 0.68261E-03 rms(prec ) = 0.12520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9900 6.9591 3.5270 2.4337 2.4337 0.9416 0.9416 1.2121 1.2121 1.1587 1.1587 0.9185 0.9834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.65843817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41951584 PAW double counting = 5707.17182383 -5645.71725655 entropy T*S EENTRO = 0.02608956 eigenvalues EBANDS = -560.40734490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35933763 eV energy without entropy = -90.38542720 energy(sigma->0) = -90.36803415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.3025627E-03 (-0.3209295E-05) number of electron 49.9999969 magnetization augmentation part 2.0443232 magnetization Broyden mixing: rms(total) = 0.54216E-03 rms(broyden)= 0.54189E-03 rms(prec ) = 0.80604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9745 7.1038 3.6938 2.4862 2.2460 1.3860 1.3860 1.3611 0.9398 0.9398 1.1161 1.1161 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.61937100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41644071 PAW double counting = 5706.94540114 -5645.49043145 entropy T*S EENTRO = 0.02607957 eigenvalues EBANDS = -560.44403192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35964020 eV energy without entropy = -90.38571976 energy(sigma->0) = -90.36833338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1157523E-03 (-0.1181061E-05) number of electron 49.9999969 magnetization augmentation part 2.0443480 magnetization Broyden mixing: rms(total) = 0.40872E-03 rms(broyden)= 0.40852E-03 rms(prec ) = 0.58206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0155 7.5498 4.2133 2.4746 2.4746 1.7177 1.4988 0.9427 0.9427 1.1356 1.1356 0.9300 0.9755 1.1126 1.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.60665449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41686008 PAW double counting = 5707.40462321 -5645.94951699 entropy T*S EENTRO = 0.02607254 eigenvalues EBANDS = -560.45741306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35975595 eV energy without entropy = -90.38582849 energy(sigma->0) = -90.36844680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5404312E-04 (-0.9107944E-06) number of electron 49.9999969 magnetization augmentation part 2.0443554 magnetization Broyden mixing: rms(total) = 0.41305E-03 rms(broyden)= 0.41293E-03 rms(prec ) = 0.53712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0091 7.7168 4.5359 2.7294 2.4165 2.1760 1.1873 1.1873 1.1168 1.1168 0.9227 0.9989 0.9397 0.9397 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.60945873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41717850 PAW double counting = 5707.26400068 -5645.80889591 entropy T*S EENTRO = 0.02607807 eigenvalues EBANDS = -560.45498535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35980999 eV energy without entropy = -90.38588806 energy(sigma->0) = -90.36850268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1631891E-04 (-0.3519309E-06) number of electron 49.9999969 magnetization augmentation part 2.0443064 magnetization Broyden mixing: rms(total) = 0.20080E-03 rms(broyden)= 0.20066E-03 rms(prec ) = 0.26624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 7.7589 4.7147 2.7826 2.4593 2.2836 1.2285 1.2285 1.2392 1.2392 0.9419 0.9419 1.1466 1.1466 0.9989 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.61428597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41754115 PAW double counting = 5707.34086480 -5645.88589071 entropy T*S EENTRO = 0.02607967 eigenvalues EBANDS = -560.45040802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35982631 eV energy without entropy = -90.38590598 energy(sigma->0) = -90.36851953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.9113911E-05 (-0.3414065E-06) number of electron 49.9999969 magnetization augmentation part 2.0443064 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.17112156 -Hartree energ DENC = -2918.61503447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41751374 PAW double counting = 5707.25488084 -5645.80000018 entropy T*S EENTRO = 0.02607870 eigenvalues EBANDS = -560.44954680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35983542 eV energy without entropy = -90.38591413 energy(sigma->0) = -90.36852832 -------------------------------------------------------------------------------------------------------- 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 -79.6767 2 -79.5245 3 -79.6731 4 -79.6706 5 -93.1111 6 -93.0531 7 -93.0188 8 -92.5850 9 -39.6913 10 -39.6601 11 -39.6172 12 -39.6021 13 -39.5314 14 -39.5210 15 -39.5298 16 -39.3982 17 -39.4860 18 -44.0646 E-fermi : -5.7156 XC(G=0): -2.6483 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2626 2.00000 2 -23.9810 2.00000 3 -23.6086 2.00000 4 -23.3034 2.00000 5 -14.0525 2.00000 6 -13.3277 2.00000 7 -12.4735 2.00000 8 -11.4517 2.00000 9 -10.4330 2.00000 10 -9.9816 2.00000 11 -9.4030 2.00000 12 -9.2891 2.00000 13 -8.8967 2.00000 14 -8.7308 2.00000 15 -8.2958 2.00000 16 -8.0957 2.00000 17 -7.8379 2.00000 18 -7.3408 2.00000 19 -7.2484 2.00000 20 -7.0939 2.00000 21 -6.7344 2.00000 22 -6.2787 2.00050 23 -6.2471 2.00111 24 -5.9868 2.06650 25 -5.8559 1.92098 26 -0.0369 0.00000 27 0.2371 0.00000 28 0.4190 0.00000 29 0.6492 0.00000 30 0.8715 0.00000 31 1.2344 0.00000 32 1.3893 0.00000 33 1.4705 0.00000 34 1.6294 0.00000 35 1.6893 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2630 2.00000 2 -23.9816 2.00000 3 -23.6089 2.00000 4 -23.3039 2.00000 5 -14.0527 2.00000 6 -13.3281 2.00000 7 -12.4740 2.00000 8 -11.4522 2.00000 9 -10.4318 2.00000 10 -9.9828 2.00000 11 -9.4052 2.00000 12 -9.2891 2.00000 13 -8.8958 2.00000 14 -8.7313 2.00000 15 -8.2963 2.00000 16 -8.0963 2.00000 17 -7.8386 2.00000 18 -7.3417 2.00000 19 -7.2492 2.00000 20 -7.0962 2.00000 21 -6.7352 2.00000 22 -6.2788 2.00050 23 -6.2482 2.00108 24 -5.9823 2.06777 25 -5.8626 1.94316 26 0.1103 0.00000 27 0.2498 0.00000 28 0.4522 0.00000 29 0.6249 0.00000 30 0.8049 0.00000 31 0.9694 0.00000 32 1.3548 0.00000 33 1.3914 0.00000 34 1.6377 0.00000 35 1.7789 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3114.92502 -1285.17264 54.74195 167.06973 1122.28809 n-local 16.00051 16.51518 16.24725 -0.41159 0.00120 0.28937 augment 8.00345 5.68983 8.14669 0.53652 0.25790 0.49176 Kinetic 760.83424 709.04136 765.30426 7.65585 5.07511 12.82024 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9933007 -3.2556760 -3.0132497 0.1518492 -0.1412914 -0.4025957 in kB -4.7957986 -5.2161703 -4.8277604 0.2432894 -0.2263739 -0.6450297 external PRESSURE = -4.9465764 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.457E+02 0.183E+03 0.583E+02 0.492E+02 -.201E+03 -.654E+02 -.349E+01 0.172E+02 0.716E+01 0.268E-03 -.443E-03 0.113E-04 -.311E+02 -.393E+02 0.133E+03 0.165E+02 0.355E+02 -.142E+03 0.146E+02 0.366E+01 0.866E+01 -.186E-03 0.528E-04 -.321E-03 0.429E+02 0.730E+02 -.164E+03 -.345E+02 -.789E+02 0.179E+03 -.838E+01 0.604E+01 -.148E+02 0.601E-04 -.298E-03 0.296E-03 0.285E+02 -.134E+03 0.239E+02 -.395E+01 0.115E+03 -.452E+02 -.246E+02 0.188E+02 0.215E+02 0.521E-03 0.231E-03 -.353E-03 0.108E+03 0.143E+03 -.291E+01 -.110E+03 -.145E+03 0.260E+01 0.255E+01 0.221E+01 0.374E+00 -.611E-03 0.128E-03 0.739E-03 -.166E+03 0.618E+02 0.368E+02 0.169E+03 -.622E+02 -.368E+02 -.364E+01 0.532E+00 -.204E-01 0.486E-03 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0.147641 3.28372 2.35207 5.76323 -0.080425 0.021732 0.061081 5.86620 3.39810 4.33432 -0.053029 0.163572 -0.030810 2.69129 5.11694 7.16484 -0.004011 -0.053082 -0.019210 5.40795 6.48060 3.77845 0.028411 0.151506 0.020262 3.31453 1.08604 6.54028 0.024147 -0.029382 0.004257 2.09968 2.39750 4.86151 0.000297 -0.006493 -0.055757 6.48890 2.69881 3.17983 0.024798 0.007595 0.021121 6.82978 3.63719 5.44817 0.025053 -0.038930 -0.017792 1.20189 5.15639 7.23336 -0.008025 0.010819 0.018417 3.30377 5.51843 8.46192 -0.014967 -0.028771 -0.022962 4.08759 7.12426 3.49074 0.103929 -0.117819 -0.003489 6.34674 6.80984 2.66136 -0.000521 0.036734 0.021186 5.96680 7.02793 5.05825 -0.030539 -0.059906 -0.102637 2.86787 6.97958 5.86915 -0.022184 0.044953 -0.037445 ----------------------------------------------------------------------------------- total drift: 0.024634 0.017129 -0.025605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3598354237 eV energy without entropy= -90.3859141254 energy(sigma->0) = -90.36852832 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.976 0.005 4.214 3 1.234 2.978 0.005 4.217 4 1.245 2.947 0.010 4.203 5 0.671 0.960 0.311 1.942 6 0.670 0.957 0.309 1.936 7 0.673 0.958 0.297 1.929 8 0.685 0.970 0.203 1.858 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.150 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.461 User time (sec): 156.597 System time (sec): 0.864 Elapsed time (sec): 157.819 Maximum memory used (kb): 895100. Average memory used (kb): N/A Minor page faults: 174856 Major page faults: 0 Voluntary context switches: 3517