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 01:22:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.238 0.479- 5 1.64 6 1.64 2 0.540 0.476 0.374- 6 1.64 8 1.65 3 0.330 0.374 0.667- 5 1.64 7 1.65 4 0.278 0.633 0.599- 18 0.96 7 1.66 5 0.329 0.243 0.568- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.264 0.516 0.716- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.533 0.641 0.377- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.474- 5 1.49 11 0.663 0.261 0.322- 6 1.48 12 0.684 0.356 0.549- 6 1.49 13 0.118 0.496 0.738- 7 1.49 14 0.336 0.558 0.839- 7 1.49 15 0.394 0.687 0.352- 8 1.48 16 0.622 0.695 0.271- 8 1.49 17 0.579 0.692 0.510- 8 1.50 18 0.340 0.705 0.613- 4 0.96 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) 0.467576530 0.238204590 0.479204450 0.539686030 0.476235100 0.374193810 0.330487420 0.373845970 0.666583330 0.277946460 0.633348820 0.599497230 0.329316410 0.242625560 0.567702020 0.593472360 0.332716140 0.432210850 0.263852730 0.515989690 0.716069360 0.532699080 0.640779290 0.376640840 0.325836400 0.120086640 0.651639410 0.213392270 0.248128520 0.474474380 0.662753070 0.261108780 0.322125040 0.684378980 0.355870100 0.548501920 0.118066430 0.495993690 0.737768170 0.336393870 0.558296490 0.839166610 0.393735540 0.686928310 0.351985640 0.622406360 0.695323750 0.270644680 0.578564620 0.691716430 0.509965750 0.339521560 0.705320120 0.612684520 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) 0.46757653 0.23820459 0.47920445 0.53968603 0.47623510 0.37419381 0.33048742 0.37384597 0.66658333 0.27794646 0.63334882 0.59949723 0.32931641 0.24262556 0.56770202 0.59347236 0.33271614 0.43221085 0.26385273 0.51598969 0.71606936 0.53269908 0.64077929 0.37664084 0.32583640 0.12008664 0.65163941 0.21339227 0.24812852 0.47447438 0.66275307 0.26110878 0.32212504 0.68437898 0.35587010 0.54850192 0.11806643 0.49599369 0.73776817 0.33639387 0.55829649 0.83916661 0.39373554 0.68692831 0.35198564 0.62240636 0.69532375 0.27064468 0.57856462 0.69171643 0.50996575 0.33952156 0.70532012 0.61268452 position of ions in cartesian coordinates (Angst): 4.67576530 2.38204590 4.79204450 5.39686030 4.76235100 3.74193810 3.30487420 3.73845970 6.66583330 2.77946460 6.33348820 5.99497230 3.29316410 2.42625560 5.67702020 5.93472360 3.32716140 4.32210850 2.63852730 5.15989690 7.16069360 5.32699080 6.40779290 3.76640840 3.25836400 1.20086640 6.51639410 2.13392270 2.48128520 4.74474380 6.62753070 2.61108780 3.22125040 6.84378980 3.55870100 5.48501920 1.18066430 4.95993690 7.37768170 3.36393870 5.58296490 8.39166610 3.93735540 6.86928310 3.51985640 6.22406360 6.95323750 2.70644680 5.78564620 6.91716430 5.09965750 3.39521560 7.05320120 6.12684520 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4059 (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) : 0.3649399E+03 (-0.1432916E+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 = 899.98660625 -Hartree energ DENC = -2694.11680901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90227895 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00042980 eigenvalues EBANDS = -273.55656607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.93989831 eV energy without entropy = 364.94032811 energy(sigma->0) = 364.94004158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3608638E+03 (-0.3462028E+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 = 899.98660625 -Hartree energ DENC = -2694.11680901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90227895 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00403538 eigenvalues EBANDS = -634.42486754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.07606201 eV energy without entropy = 4.07202664 energy(sigma->0) = 4.07471689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9967978E+02 (-0.9935009E+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 = 899.98660625 -Hartree energ DENC = -2694.11680901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90227895 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01869434 eigenvalues EBANDS = -734.11931045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60372194 eV energy without entropy = -95.62241627 energy(sigma->0) = -95.60995338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4585346E+01 (-0.4574633E+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 = 899.98660625 -Hartree energ DENC = -2694.11680901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90227895 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02502705 eigenvalues EBANDS = -738.71098887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18906764 eV energy without entropy = -100.21409470 energy(sigma->0) = -100.19740999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8950096E-01 (-0.8945899E-01) number of electron 50.0000023 magnetization augmentation part 2.6749483 magnetization Broyden mixing: rms(total) = 0.22209E+01 rms(broyden)= 0.22199E+01 rms(prec ) = 0.27319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2694.11680901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90227895 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02457972 eigenvalues EBANDS = -738.80004250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27856860 eV energy without entropy = -100.30314832 energy(sigma->0) = -100.28676184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8619852E+01 (-0.3097594E+01) number of electron 50.0000020 magnetization augmentation part 2.1128981 magnetization Broyden mixing: rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2797.17239040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65614024 PAW double counting = 3100.95031850 -3039.36496783 entropy T*S EENTRO = 0.02054734 eigenvalues EBANDS = -632.37012166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65871637 eV energy without entropy = -91.67926371 energy(sigma->0) = -91.66556549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8181336E+00 (-0.1828975E+00) number of electron 50.0000019 magnetization augmentation part 2.0248101 magnetization Broyden mixing: rms(total) = 0.48322E+00 rms(broyden)= 0.48315E+00 rms(prec ) = 0.59059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 1.1417 1.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2823.48452055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74652758 PAW double counting = 4723.26845810 -4661.79807059 entropy T*S EENTRO = 0.01899456 eigenvalues EBANDS = -607.21372929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84058275 eV energy without entropy = -90.85957730 energy(sigma->0) = -90.84691426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3849665E+00 (-0.5545623E-01) number of electron 50.0000019 magnetization augmentation part 2.0478535 magnetization Broyden mixing: rms(total) = 0.16929E+00 rms(broyden)= 0.16927E+00 rms(prec ) = 0.23146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2020 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2838.51438964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97814318 PAW double counting = 5426.04445743 -5364.57650044 entropy T*S EENTRO = 0.01796594 eigenvalues EBANDS = -593.02705011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45561620 eV energy without entropy = -90.47358214 energy(sigma->0) = -90.46160485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8997425E-01 (-0.1385856E-01) number of electron 50.0000019 magnetization augmentation part 2.0513894 magnetization Broyden mixing: rms(total) = 0.43221E-01 rms(broyden)= 0.43199E-01 rms(prec ) = 0.86862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 2.3758 1.1075 1.1075 1.4798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2854.79636528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01951171 PAW double counting = 5732.87900034 -5671.46759167 entropy T*S EENTRO = 0.01763528 eigenvalues EBANDS = -577.63958978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36564195 eV energy without entropy = -90.38327723 energy(sigma->0) = -90.37152038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6279148E-02 (-0.4834333E-02) number of electron 50.0000019 magnetization augmentation part 2.0404058 magnetization Broyden mixing: rms(total) = 0.32429E-01 rms(broyden)= 0.32416E-01 rms(prec ) = 0.55106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 2.2855 2.2855 0.9144 1.1204 1.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2863.80548615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39513719 PAW double counting = 5767.20971932 -5705.81301798 entropy T*S EENTRO = 0.01697125 eigenvalues EBANDS = -568.98444388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35936281 eV energy without entropy = -90.37633406 energy(sigma->0) = -90.36501989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3725337E-02 (-0.7481908E-03) number of electron 50.0000019 magnetization augmentation part 2.0428314 magnetization Broyden mixing: rms(total) = 0.14176E-01 rms(broyden)= 0.14174E-01 rms(prec ) = 0.32940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 2.7012 1.9155 1.0266 1.2042 1.2393 1.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2864.84188884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34325380 PAW double counting = 5713.65471973 -5652.22445231 entropy T*S EENTRO = 0.01691549 eigenvalues EBANDS = -567.93339346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36308814 eV energy without entropy = -90.38000364 energy(sigma->0) = -90.36872664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3383619E-02 (-0.7186842E-03) number of electron 50.0000018 magnetization augmentation part 2.0469762 magnetization Broyden mixing: rms(total) = 0.13232E-01 rms(broyden)= 0.13222E-01 rms(prec ) = 0.23549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.6603 2.6205 0.9537 1.1399 1.1399 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2867.35824987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41721032 PAW double counting = 5712.79806860 -5651.35471013 entropy T*S EENTRO = 0.01700115 eigenvalues EBANDS = -565.50754927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36647176 eV energy without entropy = -90.38347291 energy(sigma->0) = -90.37213881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2677593E-02 (-0.1594702E-03) number of electron 50.0000018 magnetization augmentation part 2.0458839 magnetization Broyden mixing: rms(total) = 0.80085E-02 rms(broyden)= 0.80072E-02 rms(prec ) = 0.15230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 3.3973 2.5111 2.1444 0.9345 1.0933 1.0933 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2868.15595464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39787936 PAW double counting = 5692.80564891 -5631.35866951 entropy T*S EENTRO = 0.01677728 eigenvalues EBANDS = -564.69658819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36914936 eV energy without entropy = -90.38592663 energy(sigma->0) = -90.37474178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3087691E-02 (-0.1385774E-03) number of electron 50.0000019 magnetization augmentation part 2.0444574 magnetization Broyden mixing: rms(total) = 0.59613E-02 rms(broyden)= 0.59584E-02 rms(prec ) = 0.94247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7122 4.3553 2.4309 2.4309 1.1411 1.1411 1.0503 0.8783 0.9909 0.9909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2869.69300599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43823802 PAW double counting = 5705.09333121 -5643.64708279 entropy T*S EENTRO = 0.01662704 eigenvalues EBANDS = -563.20210197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37223705 eV energy without entropy = -90.38886408 energy(sigma->0) = -90.37777939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2223501E-02 (-0.3803136E-04) number of electron 50.0000018 magnetization augmentation part 2.0435445 magnetization Broyden mixing: rms(total) = 0.44453E-02 rms(broyden)= 0.44442E-02 rms(prec ) = 0.66030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7703 5.1428 2.6757 2.2957 1.0664 1.0664 1.4111 1.0849 1.0849 0.9376 0.9376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.20743156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45132253 PAW double counting = 5709.55876326 -5648.11538928 entropy T*S EENTRO = 0.01664886 eigenvalues EBANDS = -562.70013179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37446055 eV energy without entropy = -90.39110941 energy(sigma->0) = -90.38001017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1403470E-02 (-0.7043496E-04) number of electron 50.0000018 magnetization augmentation part 2.0454474 magnetization Broyden mixing: rms(total) = 0.33785E-02 rms(broyden)= 0.33745E-02 rms(prec ) = 0.47656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8723 5.8625 2.9537 2.6241 1.8064 1.0292 1.0292 1.1516 1.1516 1.1893 0.9221 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.10017920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43452132 PAW double counting = 5703.09675161 -5641.64903425 entropy T*S EENTRO = 0.01668767 eigenvalues EBANDS = -562.79636861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37586402 eV energy without entropy = -90.39255169 energy(sigma->0) = -90.38142657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 746 total energy-change (2. order) :-0.8857646E-03 (-0.1573591E-04) number of electron 50.0000018 magnetization augmentation part 2.0453887 magnetization Broyden mixing: rms(total) = 0.21808E-02 rms(broyden)= 0.21804E-02 rms(prec ) = 0.27802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8286 6.2859 2.9727 2.4980 2.0399 1.0208 1.0208 1.1392 1.1392 1.0601 0.9418 0.9418 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.19237017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43553513 PAW double counting = 5705.76661482 -5644.31968646 entropy T*S EENTRO = 0.01662940 eigenvalues EBANDS = -562.70522995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37674978 eV energy without entropy = -90.39337918 energy(sigma->0) = -90.38229291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1488019E-03 (-0.4697606E-05) number of electron 50.0000018 magnetization augmentation part 2.0451689 magnetization Broyden mixing: rms(total) = 0.10720E-02 rms(broyden)= 0.10715E-02 rms(prec ) = 0.14750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8881 6.6692 3.2219 2.4047 2.4047 1.4585 1.0433 1.0433 1.1716 1.1716 1.0845 1.0845 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.16884910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43409280 PAW double counting = 5705.86883625 -5644.42188747 entropy T*S EENTRO = 0.01662789 eigenvalues EBANDS = -562.72747640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37689858 eV energy without entropy = -90.39352648 energy(sigma->0) = -90.38244121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2216894E-03 (-0.3551371E-05) number of electron 50.0000018 magnetization augmentation part 2.0448871 magnetization Broyden mixing: rms(total) = 0.37356E-03 rms(broyden)= 0.37266E-03 rms(prec ) = 0.58337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9314 7.3524 4.0287 2.6432 2.2713 1.6579 1.0190 1.0190 1.1043 1.1043 1.0810 1.0810 0.9596 0.8589 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.16902667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43425136 PAW double counting = 5707.20849687 -5645.76176634 entropy T*S EENTRO = 0.01661840 eigenvalues EBANDS = -562.72745133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37712027 eV energy without entropy = -90.39373868 energy(sigma->0) = -90.38265974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5000720E-04 (-0.4719234E-06) number of electron 50.0000018 magnetization augmentation part 2.0448260 magnetization Broyden mixing: rms(total) = 0.44975E-03 rms(broyden)= 0.44963E-03 rms(prec ) = 0.58375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 7.4717 4.0135 2.6173 2.0391 2.0391 1.1856 1.1856 1.0874 1.0874 1.1777 1.1777 0.9483 0.9483 0.9670 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.16719036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43427610 PAW double counting = 5707.46987302 -5646.02324546 entropy T*S EENTRO = 0.01661428 eigenvalues EBANDS = -562.72925529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37717028 eV energy without entropy = -90.39378456 energy(sigma->0) = -90.38270837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.4535056E-04 (-0.7535116E-06) number of electron 50.0000018 magnetization augmentation part 2.0447945 magnetization Broyden mixing: rms(total) = 0.48603E-03 rms(broyden)= 0.48588E-03 rms(prec ) = 0.61609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9926 7.7593 4.5983 2.7464 2.7464 2.1246 1.6282 1.0449 1.0449 1.1545 1.1545 1.1156 1.1156 0.9332 0.9332 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.16730057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43465139 PAW double counting = 5706.89564897 -5645.44915736 entropy T*S EENTRO = 0.01661484 eigenvalues EBANDS = -562.72943035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37721563 eV energy without entropy = -90.39383048 energy(sigma->0) = -90.38275391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1919801E-04 (-0.4150062E-06) number of electron 50.0000018 magnetization augmentation part 2.0448400 magnetization Broyden mixing: rms(total) = 0.32250E-03 rms(broyden)= 0.32245E-03 rms(prec ) = 0.40238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9386 7.7696 4.6316 2.8000 2.8000 2.1306 1.7765 1.0733 1.0733 1.0854 1.0854 1.0922 1.0922 0.9794 0.9794 0.8891 0.8891 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.14896193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43371373 PAW double counting = 5706.28067778 -5644.83400505 entropy T*S EENTRO = 0.01661941 eigenvalues EBANDS = -562.74703621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37723483 eV energy without entropy = -90.39385424 energy(sigma->0) = -90.38277463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1541068E-05 (-0.3573710E-06) number of electron 50.0000018 magnetization augmentation part 2.0448400 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.98660625 -Hartree energ DENC = -2870.14493413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43343071 PAW double counting = 5706.19798820 -5644.75123523 entropy T*S EENTRO = 0.01662023 eigenvalues EBANDS = -562.75086359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37723637 eV energy without entropy = -90.39385660 energy(sigma->0) = -90.38277645 -------------------------------------------------------------------------------------------------------- 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 -79.6496 2 -79.6478 3 -79.6923 4 -79.6511 5 -93.1232 6 -93.0711 7 -93.0476 8 -92.7249 9 -39.6864 10 -39.6587 11 -39.5945 12 -39.5963 13 -39.6170 14 -39.6925 15 -39.6534 16 -39.6248 17 -39.7280 18 -44.1733 E-fermi : -5.7553 XC(G=0): -2.6497 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2507 2.00000 2 -24.0206 2.00000 3 -23.6587 2.00000 4 -23.3328 2.00000 5 -14.0571 2.00000 6 -13.4273 2.00000 7 -12.5966 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0.137E+02 0.241E+02 0.321E+02 -.112E-02 0.941E-03 0.734E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67577 2.38205 4.79204 0.019231 0.021191 0.004979 5.39686 4.76235 3.74194 -0.022868 0.008021 -0.000151 3.30487 3.73846 6.66583 -0.073279 0.044286 0.024321 2.77946 6.33349 5.99497 -0.524414 -0.644513 0.057337 3.29316 2.42626 5.67702 0.026472 0.038859 -0.000287 5.93472 3.32716 4.32211 0.058493 0.029699 -0.044054 2.63853 5.15990 7.16069 0.010561 0.106853 -0.112649 5.32699 6.40779 3.76641 0.115301 0.003480 -0.007205 3.25836 1.20087 6.51639 -0.004915 -0.019963 0.021449 2.13392 2.48129 4.74474 -0.030766 0.022501 0.013957 6.62753 2.61109 3.22125 0.001905 -0.022035 0.000834 6.84379 3.55870 5.48502 -0.046671 0.025644 -0.027701 1.18066 4.95994 7.37768 0.030397 -0.038410 0.012744 3.36394 5.58296 8.39167 -0.027332 -0.024888 0.007221 3.93736 6.86928 3.51986 -0.035681 -0.021627 -0.056679 6.22406 6.95324 2.70645 0.027717 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2.954 0.011 4.209 5 0.672 0.957 0.307 1.936 6 0.670 0.957 0.308 1.936 7 0.673 0.957 0.297 1.926 8 0.686 0.978 0.205 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.74 1.14 26.06 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): 161.458 User time (sec): 160.534 System time (sec): 0.924 Elapsed time (sec): 161.693 Maximum memory used (kb): 888808. Average memory used (kb): N/A Minor page faults: 161377 Major page faults: 0 Voluntary context switches: 5321