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 10:16:14 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 0.459 0.260 0.480- 5 1.63 6 1.64 2 0.547 0.491 0.376- 8 1.64 6 1.64 3 0.307 0.366 0.679- 5 1.64 7 1.65 4 0.289 0.633 0.624- 18 0.97 7 1.64 5 0.326 0.241 0.574- 9 1.49 10 1.50 1 1.63 3 1.64 6 0.591 0.344 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.251 0.512 0.729- 14 1.49 13 1.50 4 1.64 3 1.65 8 0.564 0.655 0.376- 16 1.49 17 1.49 15 1.50 2 1.64 9 0.341 0.115 0.653- 5 1.49 10 0.209 0.234 0.481- 5 1.50 11 0.655 0.267 0.322- 6 1.48 12 0.685 0.359 0.547- 6 1.49 13 0.104 0.500 0.750- 7 1.50 14 0.322 0.550 0.854- 7 1.49 15 0.427 0.716 0.375- 8 1.50 16 0.636 0.698 0.253- 8 1.49 17 0.637 0.699 0.498- 8 1.49 18 0.262 0.632 0.531- 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) 0.458529840 0.259653460 0.480282960 0.546743440 0.491486760 0.375707340 0.306550140 0.365647770 0.678761600 0.289145510 0.633493800 0.624205860 0.325857590 0.240722950 0.573569240 0.591224610 0.343652870 0.431708150 0.251450820 0.512474390 0.728809240 0.563735210 0.654631020 0.375629820 0.340919340 0.115378230 0.652686670 0.208523930 0.234061910 0.480811000 0.654827260 0.267218240 0.321641360 0.684629010 0.359279330 0.547025650 0.103914300 0.499953790 0.749722610 0.322273680 0.549762750 0.854196590 0.427053030 0.716000670 0.374783680 0.635768260 0.697695550 0.252691020 0.637316850 0.699111480 0.497590140 0.261623220 0.632293010 0.531234670 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) 0.45852984 0.25965346 0.48028296 0.54674344 0.49148676 0.37570734 0.30655014 0.36564777 0.67876160 0.28914551 0.63349380 0.62420586 0.32585759 0.24072295 0.57356924 0.59122461 0.34365287 0.43170815 0.25145082 0.51247439 0.72880924 0.56373521 0.65463102 0.37562982 0.34091934 0.11537823 0.65268667 0.20852393 0.23406191 0.48081100 0.65482726 0.26721824 0.32164136 0.68462901 0.35927933 0.54702565 0.10391430 0.49995379 0.74972261 0.32227368 0.54976275 0.85419659 0.42705303 0.71600067 0.37478368 0.63576826 0.69769555 0.25269102 0.63731685 0.69911148 0.49759014 0.26162322 0.63229301 0.53123467 position of ions in cartesian coordinates (Angst): 4.58529840 2.59653460 4.80282960 5.46743440 4.91486760 3.75707340 3.06550140 3.65647770 6.78761600 2.89145510 6.33493800 6.24205860 3.25857590 2.40722950 5.73569240 5.91224610 3.43652870 4.31708150 2.51450820 5.12474390 7.28809240 5.63735210 6.54631020 3.75629820 3.40919340 1.15378230 6.52686670 2.08523930 2.34061910 4.80811000 6.54827260 2.67218240 3.21641360 6.84629010 3.59279330 5.47025650 1.03914300 4.99953790 7.49722610 3.22273680 5.49762750 8.54196590 4.27053030 7.16000670 3.74783680 6.35768260 6.97695550 2.52691020 6.37316850 6.99111480 4.97590140 2.61623220 6.32293010 5.31234670 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4060 (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) : 0.3634271E+03 (-0.1432422E+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 = 845.34952183 -Hartree energ DENC = -2639.71805513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79954100 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00152101 eigenvalues EBANDS = -274.73026134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.42708535 eV energy without entropy = 363.42556434 energy(sigma->0) = 363.42657835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3628489E+03 (-0.3512036E+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 = 845.34952183 -Hartree energ DENC = -2639.71805513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79954100 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144951 eigenvalues EBANDS = -637.57906934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.57820586 eV energy without entropy = 0.57675635 energy(sigma->0) = 0.57772269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9655513E+02 (-0.9624452E+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 = 845.34952183 -Hartree energ DENC = -2639.71805513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79954100 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02058776 eigenvalues EBANDS = -734.15334069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.97692724 eV energy without entropy = -95.99751500 energy(sigma->0) = -95.98378983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4317418E+01 (-0.4308828E+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 = 845.34952183 -Hartree energ DENC = -2639.71805513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79954100 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02633897 eigenvalues EBANDS = -738.47651026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29434560 eV energy without entropy = -100.32068458 energy(sigma->0) = -100.30312526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8356136E-01 (-0.8353861E-01) number of electron 50.0000021 magnetization augmentation part 2.6823813 magnetization Broyden mixing: rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01 rms(prec ) = 0.27394E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2639.71805513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79954100 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02601874 eigenvalues EBANDS = -738.55975139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37790696 eV energy without entropy = -100.40392570 energy(sigma->0) = -100.38657987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8682987E+01 (-0.3145842E+01) number of electron 50.0000019 magnetization augmentation part 2.1190917 magnetization Broyden mixing: rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01 rms(prec ) = 0.13049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2743.26012178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58315193 PAW double counting = 3109.74938322 -3048.17754335 entropy T*S EENTRO = 0.02592917 eigenvalues EBANDS = -631.60039238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69492017 eV energy without entropy = -91.72084933 energy(sigma->0) = -91.70356322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8332325E+00 (-0.1783586E+00) number of electron 50.0000019 magnetization augmentation part 2.0323644 magnetization Broyden mixing: rms(total) = 0.48354E+00 rms(broyden)= 0.48347E+00 rms(prec ) = 0.59082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 1.1325 1.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2769.39668304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67476947 PAW double counting = 4735.61661642 -4674.16214636 entropy T*S EENTRO = 0.02583479 eigenvalues EBANDS = -606.60475196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86168767 eV energy without entropy = -90.88752245 energy(sigma->0) = -90.87029926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3874126E+00 (-0.5503729E-01) number of electron 50.0000019 magnetization augmentation part 2.0530677 magnetization Broyden mixing: rms(total) = 0.17072E+00 rms(broyden)= 0.17070E+00 rms(prec ) = 0.23218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2035 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2784.61708002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93071115 PAW double counting = 5449.16857779 -5387.72115915 entropy T*S EENTRO = 0.02498789 eigenvalues EBANDS = -592.24498579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47427510 eV energy without entropy = -90.49926299 energy(sigma->0) = -90.48260440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8896060E-01 (-0.1413818E-01) number of electron 50.0000019 magnetization augmentation part 2.0574578 magnetization Broyden mixing: rms(total) = 0.44808E-01 rms(broyden)= 0.44785E-01 rms(prec ) = 0.88175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 2.3217 1.1197 1.1197 1.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2800.59871990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96285405 PAW double counting = 5760.05433468 -5698.66072516 entropy T*S EENTRO = 0.02498646 eigenvalues EBANDS = -577.15271766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38531450 eV energy without entropy = -90.41030096 energy(sigma->0) = -90.39364332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6160984E-02 (-0.4411929E-02) number of electron 50.0000019 magnetization augmentation part 2.0468418 magnetization Broyden mixing: rms(total) = 0.32923E-01 rms(broyden)= 0.32905E-01 rms(prec ) = 0.58100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1213 2.1213 0.8855 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2808.58775894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30194207 PAW double counting = 5788.82114171 -5727.44157670 entropy T*S EENTRO = 0.02524017 eigenvalues EBANDS = -569.48281485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37915352 eV energy without entropy = -90.40439368 energy(sigma->0) = -90.38756691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3046306E-02 (-0.5573815E-03) number of electron 50.0000019 magnetization augmentation part 2.0485628 magnetization Broyden mixing: rms(total) = 0.14547E-01 rms(broyden)= 0.14543E-01 rms(prec ) = 0.36686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 2.6118 2.1393 1.0256 1.0256 1.1297 1.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2809.78615911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27964408 PAW double counting = 5750.47024239 -5689.06300946 entropy T*S EENTRO = 0.02516046 eigenvalues EBANDS = -568.29275120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38219982 eV energy without entropy = -90.40736028 energy(sigma->0) = -90.39058664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3707228E-02 (-0.6341081E-03) number of electron 50.0000019 magnetization augmentation part 2.0519806 magnetization Broyden mixing: rms(total) = 0.11636E-01 rms(broyden)= 0.11628E-01 rms(prec ) = 0.23931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 2.6629 2.6629 1.1473 1.1473 0.9780 1.0479 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2812.59731319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35699086 PAW double counting = 5743.62058132 -5682.19840899 entropy T*S EENTRO = 0.02507350 eigenvalues EBANDS = -565.57750358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38590705 eV energy without entropy = -90.41098055 energy(sigma->0) = -90.39426488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.4150919E-02 (-0.1070167E-03) number of electron 50.0000019 magnetization augmentation part 2.0515040 magnetization Broyden mixing: rms(total) = 0.72319E-02 rms(broyden)= 0.72309E-02 rms(prec ) = 0.14462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7019 3.7595 2.3880 2.2930 0.9424 1.0769 1.0769 1.0392 1.0392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2813.95325335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35908829 PAW double counting = 5724.55126373 -5663.12295842 entropy T*S EENTRO = 0.02510799 eigenvalues EBANDS = -564.23397923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39005797 eV energy without entropy = -90.41516596 energy(sigma->0) = -90.39842730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3522448E-02 (-0.1334065E-03) number of electron 50.0000019 magnetization augmentation part 2.0499075 magnetization Broyden mixing: rms(total) = 0.50072E-02 rms(broyden)= 0.50048E-02 rms(prec ) = 0.82246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7369 4.5066 2.5199 2.3760 0.9966 0.9966 1.1440 1.1440 1.0499 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.48859149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40008209 PAW double counting = 5737.30266999 -5675.87539451 entropy T*S EENTRO = 0.02508183 eigenvalues EBANDS = -562.74210135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39358042 eV energy without entropy = -90.41866225 energy(sigma->0) = -90.40194103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2235571E-02 (-0.3055386E-04) number of electron 50.0000019 magnetization augmentation part 2.0500112 magnetization Broyden mixing: rms(total) = 0.23368E-02 rms(broyden)= 0.23361E-02 rms(prec ) = 0.43425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8677 5.5923 2.7226 2.3443 1.8063 1.0328 1.0328 1.1103 1.1103 0.9409 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.69766985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39392815 PAW double counting = 5733.05160337 -5671.62470239 entropy T*S EENTRO = 0.02505584 eigenvalues EBANDS = -562.52870413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39581599 eV energy without entropy = -90.42087183 energy(sigma->0) = -90.40416794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1393289E-02 (-0.3570650E-04) number of electron 50.0000019 magnetization augmentation part 2.0511984 magnetization Broyden mixing: rms(total) = 0.29921E-02 rms(broyden)= 0.29902E-02 rms(prec ) = 0.41065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8713 6.0440 2.8578 2.5410 1.7340 1.0383 1.0383 0.9179 1.0654 1.0654 1.1409 1.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.63927977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38175905 PAW double counting = 5730.13951413 -5668.71018476 entropy T*S EENTRO = 0.02504386 eigenvalues EBANDS = -562.57873481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39720928 eV energy without entropy = -90.42225314 energy(sigma->0) = -90.40555723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.5063598E-03 (-0.1346888E-04) number of electron 50.0000019 magnetization augmentation part 2.0504324 magnetization Broyden mixing: rms(total) = 0.12920E-02 rms(broyden)= 0.12908E-02 rms(prec ) = 0.18491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8419 6.2650 2.9224 2.1666 2.1666 1.0584 1.0584 1.2859 1.2859 1.0836 1.0836 0.9427 0.7835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.75980612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38754438 PAW double counting = 5734.78845197 -5673.36092237 entropy T*S EENTRO = 0.02505534 eigenvalues EBANDS = -562.46271186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39771564 eV energy without entropy = -90.42277097 energy(sigma->0) = -90.40606742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2660419E-03 (-0.6523068E-05) number of electron 50.0000019 magnetization augmentation part 2.0504766 magnetization Broyden mixing: rms(total) = 0.11857E-02 rms(broyden)= 0.11850E-02 rms(prec ) = 0.16167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8924 6.9141 3.4773 2.5258 2.1592 1.3809 1.0836 1.0836 0.9489 0.9489 1.0317 1.0317 1.0075 1.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.69097896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38298435 PAW double counting = 5733.94115866 -5672.51292410 entropy T*S EENTRO = 0.02504647 eigenvalues EBANDS = -562.52794113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39798168 eV energy without entropy = -90.42302815 energy(sigma->0) = -90.40633050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.1308583E-03 (-0.1164259E-05) number of electron 50.0000019 magnetization augmentation part 2.0504849 magnetization Broyden mixing: rms(total) = 0.68529E-03 rms(broyden)= 0.68523E-03 rms(prec ) = 0.92887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9153 7.0268 3.7935 2.5335 2.2191 1.7985 1.1625 1.1625 1.0600 1.0600 1.1037 1.1037 1.0198 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.69735331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38320797 PAW double counting = 5734.34170233 -5672.91350010 entropy T*S EENTRO = 0.02504400 eigenvalues EBANDS = -562.52188646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39811254 eV energy without entropy = -90.42315654 energy(sigma->0) = -90.40646054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.8186298E-04 (-0.2774747E-05) number of electron 50.0000019 magnetization augmentation part 2.0506067 magnetization Broyden mixing: rms(total) = 0.48911E-03 rms(broyden)= 0.48812E-03 rms(prec ) = 0.65088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9409 7.2357 4.1775 2.5690 2.5690 1.6697 1.6697 1.1320 1.1320 1.0445 1.0445 1.0791 1.0791 0.9349 0.9349 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.68241991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38249817 PAW double counting = 5733.71301024 -5672.28456146 entropy T*S EENTRO = 0.02503960 eigenvalues EBANDS = -562.53643406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39819440 eV energy without entropy = -90.42323400 energy(sigma->0) = -90.40654093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.3658562E-04 (-0.5299415E-06) number of electron 50.0000019 magnetization augmentation part 2.0505991 magnetization Broyden mixing: rms(total) = 0.16458E-03 rms(broyden)= 0.16438E-03 rms(prec ) = 0.22312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9429 7.5757 4.5346 2.6540 2.6540 1.6642 1.6642 1.1626 1.1626 1.0470 1.0470 1.0992 1.0992 0.9840 0.9394 0.8995 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.68116875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38253377 PAW double counting = 5733.74052816 -5672.31221614 entropy T*S EENTRO = 0.02504129 eigenvalues EBANDS = -562.53762235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39823099 eV energy without entropy = -90.42327228 energy(sigma->0) = -90.40657808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9120278E-05 (-0.4535831E-06) number of electron 50.0000019 magnetization augmentation part 2.0505991 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.34952183 -Hartree energ DENC = -2815.68357208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38269688 PAW double counting = 5733.74310694 -5672.31482424 entropy T*S EENTRO = 0.02504372 eigenvalues EBANDS = -562.53536435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39824011 eV energy without entropy = -90.42328383 energy(sigma->0) = -90.40658801 -------------------------------------------------------------------------------------------------------- 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 -79.7051 2 -79.6678 3 -79.6545 4 -79.6478 5 -93.1498 6 -93.1188 7 -92.9545 8 -92.7356 9 -39.6815 10 -39.6642 11 -39.6182 12 -39.5921 13 -39.4688 14 -39.5435 15 -39.6911 16 -39.6850 17 -39.6546 18 -43.9898 E-fermi : -5.7621 XC(G=0): -2.6688 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2084 2.00000 2 -24.0106 2.00000 3 -23.6470 2.00000 4 -23.3328 2.00000 5 -14.1517 2.00000 6 -13.4490 2.00000 7 -12.6522 2.00000 8 -11.6725 2.00000 9 -10.4779 2.00000 10 -9.7400 2.00000 11 -9.4568 2.00000 12 -9.1058 2.00000 13 -8.9678 2.00000 14 -8.7094 2.00000 15 -8.3684 2.00000 16 -8.1239 2.00000 17 -7.9137 2.00000 18 -7.6912 2.00000 19 -7.2309 2.00000 20 -6.8586 2.00000 21 -6.7309 2.00000 22 -6.4395 2.00002 23 -6.3645 2.00017 24 -6.0453 2.06235 25 -5.9047 1.92869 26 -0.1111 0.00000 27 0.1633 0.00000 28 0.5738 0.00000 29 0.6524 0.00000 30 0.7314 0.00000 31 1.0885 0.00000 32 1.4873 0.00000 33 1.5864 0.00000 34 1.6336 0.00000 35 1.6805 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2090 2.00000 2 -24.0110 2.00000 3 -23.6476 2.00000 4 -23.3332 2.00000 5 -14.1520 2.00000 6 -13.4493 2.00000 7 -12.6526 2.00000 8 -11.6731 2.00000 9 -10.4769 2.00000 10 -9.7403 2.00000 11 -9.4596 2.00000 12 -9.1051 2.00000 13 -8.9677 2.00000 14 -8.7102 2.00000 15 -8.3690 2.00000 16 -8.1242 2.00000 17 -7.9147 2.00000 18 -7.6915 2.00000 19 -7.2320 2.00000 20 -6.8598 2.00000 21 -6.7323 2.00000 22 -6.4412 2.00002 23 -6.3669 2.00016 24 -6.0376 2.06512 25 -5.9126 1.95373 26 0.0146 0.00000 27 0.2765 0.00000 28 0.5255 0.00000 29 0.6283 0.00000 30 0.7681 0.00000 31 0.9264 0.00000 32 1.1775 0.00000 33 1.4995 0.00000 34 1.6429 0.00000 35 1.7883 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.291E+02 0.158E+03 0.658E+02 0.296E+02 -.171E+03 -.752E+02 -.292E+00 0.128E+02 0.927E+01 -.129E-03 -.572E-03 -.223E-03 -.337E+02 -.435E+02 0.122E+03 0.216E+02 0.397E+02 -.133E+03 0.121E+02 0.344E+01 0.112E+02 -.505E-03 -.306E-03 -.163E-03 0.409E+02 0.672E+02 -.136E+03 -.339E+02 -.712E+02 0.147E+03 -.689E+01 0.392E+01 -.113E+02 -.260E-03 -.296E-03 0.133E-03 0.261E+02 -.184E+03 -.195E+02 -.623E+01 0.209E+03 0.379E+02 -.197E+02 -.250E+02 -.184E+02 -.614E-03 -.423E-03 -.652E-03 0.966E+02 0.143E+03 -.516E+01 -.987E+02 -.146E+03 0.466E+01 0.195E+01 0.285E+01 0.621E+00 -.221E-03 0.386E-03 0.516E-03 -.155E+03 0.675E+02 0.258E+02 0.159E+03 -.687E+02 -.255E+02 -.424E+01 0.117E+01 -.211E+00 -.387E-03 0.677E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.3982401072 eV energy without entropy= -90.4232838274 energy(sigma->0) = -90.40658801 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.219 2 1.232 2.980 0.005 4.217 3 1.233 2.976 0.004 4.214 4 1.243 2.953 0.010 4.207 5 0.669 0.953 0.310 1.932 6 0.669 0.955 0.306 1.930 7 0.673 0.959 0.304 1.936 8 0.687 0.979 0.207 1.873 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 157.170 User time (sec): 156.386 System time (sec): 0.784 Elapsed time (sec): 157.482 Maximum memory used (kb): 894316. Average memory used (kb): N/A Minor page faults: 135799 Major page faults: 0 Voluntary context switches: 4635