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 09:14:42 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 0.263 0.492- 6 1.63 5 1.63 2 0.564 0.506 0.431- 6 1.63 8 1.64 3 0.279 0.349 0.668- 5 1.63 7 1.64 4 0.219 0.577 0.552- 18 0.97 7 1.65 5 0.327 0.230 0.567- 9 1.48 10 1.49 1 1.63 3 1.63 6 0.600 0.348 0.449- 11 1.48 12 1.48 1 1.63 2 1.63 7 0.235 0.504 0.699- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.588 0.666 0.402- 16 1.49 17 1.49 15 1.49 2 1.64 9 0.344 0.108 0.649- 5 1.48 10 0.222 0.214 0.463- 5 1.49 11 0.649 0.296 0.320- 6 1.48 12 0.701 0.333 0.556- 6 1.48 13 0.107 0.502 0.776- 7 1.50 14 0.342 0.570 0.779- 7 1.49 15 0.468 0.742 0.446- 8 1.49 16 0.610 0.685 0.257- 8 1.49 17 0.706 0.714 0.479- 8 1.49 18 0.179 0.665 0.545- 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) 0.468457980 0.262655190 0.492279980 0.563952810 0.506377560 0.431365310 0.279253140 0.349280130 0.667659420 0.219169460 0.577110710 0.551908500 0.327255350 0.230176150 0.566988440 0.600122760 0.348361060 0.449073350 0.235144150 0.503837520 0.699234630 0.587958820 0.665567060 0.402357350 0.344088640 0.107745130 0.649069880 0.221987920 0.213744570 0.463435640 0.648892900 0.295782830 0.319881140 0.701412820 0.333110150 0.555943150 0.106924700 0.502302310 0.776100090 0.342184480 0.570050200 0.779250040 0.467668130 0.741911110 0.445741220 0.610381990 0.685403250 0.256598980 0.705798950 0.714024790 0.479286620 0.179430950 0.665078040 0.544884560 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) 0.46845798 0.26265519 0.49227998 0.56395281 0.50637756 0.43136531 0.27925314 0.34928013 0.66765942 0.21916946 0.57711071 0.55190850 0.32725535 0.23017615 0.56698844 0.60012276 0.34836106 0.44907335 0.23514415 0.50383752 0.69923463 0.58795882 0.66556706 0.40235735 0.34408864 0.10774513 0.64906988 0.22198792 0.21374457 0.46343564 0.64889290 0.29578283 0.31988114 0.70141282 0.33311015 0.55594315 0.10692470 0.50230231 0.77610009 0.34218448 0.57005020 0.77925004 0.46766813 0.74191111 0.44574122 0.61038199 0.68540325 0.25659898 0.70579895 0.71402479 0.47928662 0.17943095 0.66507804 0.54488456 position of ions in cartesian coordinates (Angst): 4.68457980 2.62655190 4.92279980 5.63952810 5.06377560 4.31365310 2.79253140 3.49280130 6.67659420 2.19169460 5.77110710 5.51908500 3.27255350 2.30176150 5.66988440 6.00122760 3.48361060 4.49073350 2.35144150 5.03837520 6.99234630 5.87958820 6.65567060 4.02357350 3.44088640 1.07745130 6.49069880 2.21987920 2.13744570 4.63435640 6.48892900 2.95782830 3.19881140 7.01412820 3.33110150 5.55943150 1.06924700 5.02302310 7.76100090 3.42184480 5.70050200 7.79250040 4.67668130 7.41911110 4.45741220 6.10381990 6.85403250 2.56598980 7.05798950 7.14024790 4.79286620 1.79430950 6.65078040 5.44884560 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4065 (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 : 624 total energy-change (2. order) : 0.3672933E+03 (-0.1431458E+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 = 863.64147250 -Hartree energ DENC = -2655.38922648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87105610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00899807 eigenvalues EBANDS = -273.56385508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.29326309 eV energy without entropy = 367.28426502 energy(sigma->0) = 367.29026374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3667920E+03 (-0.3558220E+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 = 863.64147250 -Hartree energ DENC = -2655.38922648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87105610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00256246 eigenvalues EBANDS = -640.34942114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.50126143 eV energy without entropy = 0.49869897 energy(sigma->0) = 0.50040727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9672822E+02 (-0.9644385E+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 = 863.64147250 -Hartree energ DENC = -2655.38922648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87105610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02602908 eigenvalues EBANDS = -737.10110433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.22695514 eV energy without entropy = -96.25298423 energy(sigma->0) = -96.23563150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4209601E+01 (-0.4200747E+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 = 863.64147250 -Hartree energ DENC = -2655.38922648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87105610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823345 eigenvalues EBANDS = -741.31290980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43655624 eV energy without entropy = -100.46478969 energy(sigma->0) = -100.44596739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8137026E-01 (-0.8134094E-01) number of electron 50.0000086 magnetization augmentation part 2.6934381 magnetization Broyden mixing: rms(total) = 0.22533E+01 rms(broyden)= 0.22522E+01 rms(prec ) = 0.27667E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2655.38922648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87105610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823540 eigenvalues EBANDS = -741.39428201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.51792651 eV energy without entropy = -100.54616191 energy(sigma->0) = -100.52733831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8809180E+01 (-0.3147444E+01) number of electron 50.0000070 magnetization augmentation part 2.1315979 magnetization Broyden mixing: rms(total) = 0.11827E+01 rms(broyden)= 0.11823E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 1.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2760.29352634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68889464 PAW double counting = 3140.56314536 -3079.02154782 entropy T*S EENTRO = 0.02624063 eigenvalues EBANDS = -632.94857644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70874627 eV energy without entropy = -91.73498690 energy(sigma->0) = -91.71749315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8721455E+00 (-0.1831728E+00) number of electron 50.0000070 magnetization augmentation part 2.0444714 magnetization Broyden mixing: rms(total) = 0.48648E+00 rms(broyden)= 0.48638E+00 rms(prec ) = 0.59794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 1.1222 1.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2787.56396037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.84126384 PAW double counting = 4817.69069174 -4756.28823175 entropy T*S EENTRO = 0.02565943 eigenvalues EBANDS = -606.81864734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83660075 eV energy without entropy = -90.86226018 energy(sigma->0) = -90.84515389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4146584E+00 (-0.5451550E-01) number of electron 50.0000070 magnetization augmentation part 2.0636226 magnetization Broyden mixing: rms(total) = 0.18047E+00 rms(broyden)= 0.18044E+00 rms(prec ) = 0.24694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.1240 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2803.33333539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11604285 PAW double counting = 5547.68618887 -5486.29746502 entropy T*S EENTRO = 0.02524491 eigenvalues EBANDS = -591.89524223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42194233 eV energy without entropy = -90.44718724 energy(sigma->0) = -90.43035730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9107906E-01 (-0.1656464E-01) number of electron 50.0000071 magnetization augmentation part 2.0730924 magnetization Broyden mixing: rms(total) = 0.57590E-01 rms(broyden)= 0.57514E-01 rms(prec ) = 0.10882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 2.2530 1.1292 1.1292 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2817.87308765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05718504 PAW double counting = 5875.52717158 -5814.18949257 entropy T*S EENTRO = 0.02633671 eigenvalues EBANDS = -578.15560007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33086326 eV energy without entropy = -90.35719997 energy(sigma->0) = -90.33964216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1397731E-01 (-0.3571287E-02) number of electron 50.0000071 magnetization augmentation part 2.0649534 magnetization Broyden mixing: rms(total) = 0.35002E-01 rms(broyden)= 0.34991E-01 rms(prec ) = 0.71196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.1741 1.7836 1.0522 1.0522 0.7670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2824.25614757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36188365 PAW double counting = 5920.88485248 -5859.56796996 entropy T*S EENTRO = 0.02501112 eigenvalues EBANDS = -572.04113937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31688596 eV energy without entropy = -90.34189708 energy(sigma->0) = -90.32522300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1657465E-02 (-0.1309884E-02) number of electron 50.0000070 magnetization augmentation part 2.0594684 magnetization Broyden mixing: rms(total) = 0.22204E-01 rms(broyden)= 0.22190E-01 rms(prec ) = 0.46999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.3724 2.3724 1.0850 1.0850 0.8399 0.8399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2829.10959984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50129732 PAW double counting = 5894.21488896 -5832.88106402 entropy T*S EENTRO = 0.02470346 eigenvalues EBANDS = -567.34539300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31854342 eV energy without entropy = -90.34324688 energy(sigma->0) = -90.32677791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3227712E-02 (-0.3397138E-03) number of electron 50.0000070 magnetization augmentation part 2.0623184 magnetization Broyden mixing: rms(total) = 0.12744E-01 rms(broyden)= 0.12720E-01 rms(prec ) = 0.28990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.5083 2.5083 1.1832 1.1832 0.9953 0.7725 0.7725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2831.75142061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54761699 PAW double counting = 5856.16048061 -5794.80234734 entropy T*S EENTRO = 0.02519846 eigenvalues EBANDS = -564.77792295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32177113 eV energy without entropy = -90.34696960 energy(sigma->0) = -90.33017062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3110631E-02 (-0.1881198E-03) number of electron 50.0000070 magnetization augmentation part 2.0638851 magnetization Broyden mixing: rms(total) = 0.11406E-01 rms(broyden)= 0.11394E-01 rms(prec ) = 0.21336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.9686 2.4131 1.4452 1.1507 1.1507 0.9996 0.7530 0.7530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2833.21333274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56987055 PAW double counting = 5845.36039572 -5783.99179607 entropy T*S EENTRO = 0.02481174 eigenvalues EBANDS = -563.35145467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32488176 eV energy without entropy = -90.34969351 energy(sigma->0) = -90.33315235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 815 total energy-change (2. order) :-0.3411210E-02 (-0.2483107E-03) number of electron 50.0000070 magnetization augmentation part 2.0613702 magnetization Broyden mixing: rms(total) = 0.67446E-02 rms(broyden)= 0.67300E-02 rms(prec ) = 0.12787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 3.9583 2.4850 2.0499 1.1149 1.1149 0.9177 0.9177 0.7212 0.7212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.04413639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61292292 PAW double counting = 5852.54343985 -5791.17698909 entropy T*S EENTRO = 0.02504102 eigenvalues EBANDS = -561.56519496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32829297 eV energy without entropy = -90.35333399 energy(sigma->0) = -90.33663998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2042609E-02 (-0.4708652E-04) number of electron 50.0000070 magnetization augmentation part 2.0613731 magnetization Broyden mixing: rms(total) = 0.47826E-02 rms(broyden)= 0.47800E-02 rms(prec ) = 0.82211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6211 4.5047 2.4254 2.4254 1.1803 1.1803 1.0312 1.0312 0.9740 0.7294 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.53775593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60742467 PAW double counting = 5848.58599773 -5787.21561091 entropy T*S EENTRO = 0.02490797 eigenvalues EBANDS = -561.07192279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33033558 eV energy without entropy = -90.35524355 energy(sigma->0) = -90.33863824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 697 total energy-change (2. order) :-0.2577352E-02 (-0.8969325E-04) number of electron 50.0000070 magnetization augmentation part 2.0623161 magnetization Broyden mixing: rms(total) = 0.34592E-02 rms(broyden)= 0.34561E-02 rms(prec ) = 0.53877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 5.6717 2.7121 1.9872 1.9872 1.0925 1.0925 0.9649 0.9649 0.9405 0.7243 0.7243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.79671130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60351919 PAW double counting = 5848.74239422 -5787.37194816 entropy T*S EENTRO = 0.02496262 eigenvalues EBANDS = -560.81175321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33291294 eV energy without entropy = -90.35787556 energy(sigma->0) = -90.34123381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9128531E-03 (-0.1501731E-04) number of electron 50.0000070 magnetization augmentation part 2.0623211 magnetization Broyden mixing: rms(total) = 0.29721E-02 rms(broyden)= 0.29701E-02 rms(prec ) = 0.42408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 5.8275 2.8632 2.3439 1.7596 1.1578 1.1578 0.9655 0.9655 1.0078 0.9423 0.7242 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.71996158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59394006 PAW double counting = 5845.64973128 -5784.27872322 entropy T*S EENTRO = 0.02488731 eigenvalues EBANDS = -560.88032333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33382579 eV energy without entropy = -90.35871309 energy(sigma->0) = -90.34212156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.5934708E-03 (-0.1211895E-04) number of electron 50.0000070 magnetization augmentation part 2.0623226 magnetization Broyden mixing: rms(total) = 0.11015E-02 rms(broyden)= 0.10997E-02 rms(prec ) = 0.18182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7700 6.4902 2.9925 2.4587 1.6612 1.6612 1.0303 1.0303 1.1716 1.1716 0.9467 0.9467 0.7242 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.76902531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59411556 PAW double counting = 5847.63664821 -5786.26537122 entropy T*S EENTRO = 0.02491427 eigenvalues EBANDS = -560.83232446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33441926 eV energy without entropy = -90.35933353 energy(sigma->0) = -90.34272402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.4394225E-03 (-0.7561013E-05) number of electron 50.0000070 magnetization augmentation part 2.0620284 magnetization Broyden mixing: rms(total) = 0.91732E-03 rms(broyden)= 0.91636E-03 rms(prec ) = 0.12307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8171 6.9174 3.6933 2.5838 2.1480 1.3939 0.9949 0.9949 1.0978 1.0978 1.0363 1.0363 0.9972 0.7240 0.7240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.79244923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59550844 PAW double counting = 5848.77274778 -5787.40206131 entropy T*S EENTRO = 0.02490003 eigenvalues EBANDS = -560.81012808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33485868 eV energy without entropy = -90.35975871 energy(sigma->0) = -90.34315869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1162270E-03 (-0.8767196E-06) number of electron 50.0000070 magnetization augmentation part 2.0620497 magnetization Broyden mixing: rms(total) = 0.79984E-03 rms(broyden)= 0.79968E-03 rms(prec ) = 0.10524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 7.2907 4.0097 2.5175 2.3324 1.3155 1.3155 1.0692 1.0692 1.2278 1.1686 1.1686 0.7251 0.7251 0.9141 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.78051747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59447542 PAW double counting = 5848.75171271 -5787.38088962 entropy T*S EENTRO = 0.02491163 eigenvalues EBANDS = -560.82129127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33497491 eV energy without entropy = -90.35988654 energy(sigma->0) = -90.34327879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.7473001E-04 (-0.1262919E-05) number of electron 50.0000070 magnetization augmentation part 2.0620964 magnetization Broyden mixing: rms(total) = 0.45988E-03 rms(broyden)= 0.45960E-03 rms(prec ) = 0.60975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 7.4625 4.2679 2.5159 2.5159 1.6235 1.2721 1.2721 1.0407 1.0407 1.0052 1.0052 1.0055 1.0055 0.8790 0.7245 0.7245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.76631925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59381970 PAW double counting = 5848.33335186 -5786.96254280 entropy T*S EENTRO = 0.02490658 eigenvalues EBANDS = -560.83488943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33504964 eV energy without entropy = -90.35995622 energy(sigma->0) = -90.34335183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2495250E-04 (-0.6347029E-06) number of electron 50.0000070 magnetization augmentation part 2.0620829 magnetization Broyden mixing: rms(total) = 0.24039E-03 rms(broyden)= 0.24008E-03 rms(prec ) = 0.30754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8633 7.7108 4.5211 2.5851 2.5851 1.7869 1.2757 1.2757 1.4773 1.0053 1.0053 1.1350 1.1350 0.7247 0.7247 0.9175 0.9175 0.8937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.76684001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59408139 PAW double counting = 5848.24774107 -5786.87705508 entropy T*S EENTRO = 0.02490517 eigenvalues EBANDS = -560.83453082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33507459 eV energy without entropy = -90.35997976 energy(sigma->0) = -90.34337631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.9267686E-05 (-0.2712481E-06) number of electron 50.0000070 magnetization augmentation part 2.0620829 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.64147250 -Hartree energ DENC = -2835.76885129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59425429 PAW double counting = 5848.16706035 -5786.79642409 entropy T*S EENTRO = 0.02490262 eigenvalues EBANDS = -560.83264943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33508386 eV energy without entropy = -90.35998648 energy(sigma->0) = -90.34338473 -------------------------------------------------------------------------------------------------------- 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 -79.7053 2 -79.6368 3 -79.5976 4 -79.5429 5 -93.0315 6 -93.0360 7 -92.9402 8 -92.6661 9 -39.6233 10 -39.5301 11 -39.6059 12 -39.5839 13 -39.4769 14 -39.4391 15 -39.6063 16 -39.6372 17 -39.6484 18 -43.9732 E-fermi : -5.6742 XC(G=0): -2.6749 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1919 2.00000 2 -23.9787 2.00000 3 -23.6149 2.00000 4 -23.3310 2.00000 5 -14.1898 2.00000 6 -13.4776 2.00000 7 -12.5450 2.00000 8 -11.5271 2.00000 9 -10.4367 2.00000 10 -9.8501 2.00000 11 -9.4518 2.00000 12 -9.2964 2.00000 13 -8.8193 2.00000 14 -8.5578 2.00000 15 -8.5015 2.00000 16 -8.0686 2.00000 17 -7.8745 2.00000 18 -7.3756 2.00000 19 -7.2097 2.00000 20 -7.0817 2.00000 21 -6.7378 2.00000 22 -6.3995 2.00000 23 -6.1913 2.00156 24 -5.8732 2.04924 25 -5.8223 1.94652 26 -0.0932 0.00000 27 0.1531 0.00000 28 0.4785 0.00000 29 0.6688 0.00000 30 0.9903 0.00000 31 1.2045 0.00000 32 1.3899 0.00000 33 1.5061 0.00000 34 1.6227 0.00000 35 1.7009 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1923 2.00000 2 -23.9791 2.00000 3 -23.6154 2.00000 4 -23.3315 2.00000 5 -14.1900 2.00000 6 -13.4781 2.00000 7 -12.5451 2.00000 8 -11.5281 2.00000 9 -10.4351 2.00000 10 -9.8510 2.00000 11 -9.4512 2.00000 12 -9.3001 2.00000 13 -8.8195 2.00000 14 -8.5552 2.00000 15 -8.5023 2.00000 16 -8.0701 2.00000 17 -7.8755 2.00000 18 -7.3756 2.00000 19 -7.2096 2.00000 20 -7.0828 2.00000 21 -6.7405 2.00000 22 -6.4017 2.00000 23 -6.1915 2.00156 24 -5.8717 2.04761 25 -5.8270 1.96071 26 0.1093 0.00000 27 0.2112 0.00000 28 0.4378 0.00000 29 0.5903 0.00000 30 0.9673 0.00000 31 1.0343 0.00000 32 1.3998 0.00000 33 1.4495 0.00000 34 1.5964 0.00000 35 1.6085 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1923 2.00000 2 -23.9791 2.00000 3 -23.6153 2.00000 4 -23.3317 2.00000 5 -14.1896 2.00000 6 -13.4781 2.00000 7 -12.5465 2.00000 8 -11.5276 2.00000 9 -10.4321 2.00000 10 -9.8525 2.00000 11 -9.4581 2.00000 12 -9.2966 2.00000 13 -8.8180 2.00000 14 -8.5543 2.00000 15 -8.5010 2.00000 16 -8.0706 2.00000 17 -7.8786 2.00000 18 -7.3757 2.00000 19 -7.2119 2.00000 20 -7.0807 2.00000 21 -6.7389 2.00000 22 -6.3995 2.00000 23 -6.1944 2.00146 24 -5.8734 2.04942 25 -5.8198 1.93849 26 -0.0257 0.00000 27 0.2366 0.00000 28 0.5297 0.00000 29 0.6953 0.00000 30 0.8264 0.00000 31 1.0288 0.00000 32 1.2052 0.00000 33 1.5324 0.00000 34 1.6465 0.00000 35 1.7802 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1924 2.00000 2 -23.9791 2.00000 3 -23.6154 2.00000 4 -23.3314 2.00000 5 -14.1900 2.00000 6 -13.4779 2.00000 7 -12.5453 2.00000 8 -11.5277 2.00000 9 -10.4367 2.00000 10 -9.8507 2.00000 11 -9.4521 2.00000 12 -9.2970 2.00000 13 -8.8197 2.00000 14 -8.5583 2.00000 15 -8.5020 2.00000 16 -8.0695 2.00000 17 -7.8752 2.00000 18 -7.3761 2.00000 19 -7.2100 2.00000 20 -7.0826 2.00000 21 -6.7383 2.00000 22 -6.4001 2.00000 23 -6.1924 2.00153 24 -5.8732 2.04917 25 -5.8239 1.95147 26 -0.0444 0.00000 27 0.1810 0.00000 28 0.5856 0.00000 29 0.6872 0.00000 30 0.7274 0.00000 31 1.2225 0.00000 32 1.3638 0.00000 33 1.4611 0.00000 34 1.6594 0.00000 35 1.6695 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1923 2.00000 2 -23.9790 2.00000 3 -23.6154 2.00000 4 -23.3316 2.00000 5 -14.1896 2.00000 6 -13.4782 2.00000 7 -12.5462 2.00000 8 -11.5282 2.00000 9 -10.4302 2.00000 10 -9.8530 2.00000 11 -9.4572 2.00000 12 -9.2999 2.00000 13 -8.8177 2.00000 14 -8.5513 2.00000 15 -8.5011 2.00000 16 -8.0718 2.00000 17 -7.8790 2.00000 18 -7.3747 2.00000 19 -7.2113 2.00000 20 -7.0809 2.00000 21 -6.7407 2.00000 22 -6.4009 2.00000 23 -6.1939 2.00148 24 -5.8711 2.04686 25 -5.8237 1.95080 26 0.1694 0.00000 27 0.2809 0.00000 28 0.5352 0.00000 29 0.6033 0.00000 30 0.8482 0.00000 31 0.9987 0.00000 32 1.2424 0.00000 33 1.3656 0.00000 34 1.4879 0.00000 35 1.6628 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1922 2.00000 2 -23.9791 2.00000 3 -23.6154 2.00000 4 -23.3315 2.00000 5 -14.1896 2.00000 6 -13.4780 2.00000 7 -12.5465 2.00000 8 -11.5276 2.00000 9 -10.4318 2.00000 10 -9.8528 2.00000 11 -9.4579 2.00000 12 -9.2966 2.00000 13 -8.8178 2.00000 14 -8.5542 2.00000 15 -8.5011 2.00000 16 -8.0708 2.00000 17 -7.8786 2.00000 18 -7.3755 2.00000 19 -7.2113 2.00000 20 -7.0808 2.00000 21 -6.7389 2.00000 22 -6.3993 2.00000 23 -6.1950 2.00144 24 -5.8725 2.04844 25 -5.8206 1.94111 26 -0.0076 0.00000 27 0.3053 0.00000 28 0.5315 0.00000 29 0.6986 0.00000 30 0.8622 0.00000 31 0.9591 0.00000 32 1.3159 0.00000 33 1.4127 0.00000 34 1.5664 0.00000 35 1.6414 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1922 2.00000 2 -23.9792 2.00000 3 -23.6155 2.00000 4 -23.3314 2.00000 5 -14.1900 2.00000 6 -13.4781 2.00000 7 -12.5451 2.00000 8 -11.5282 2.00000 9 -10.4349 2.00000 10 -9.8513 2.00000 11 -9.4513 2.00000 12 -9.3002 2.00000 13 -8.8193 2.00000 14 -8.5552 2.00000 15 -8.5023 2.00000 16 -8.0705 2.00000 17 -7.8753 2.00000 18 -7.3753 2.00000 19 -7.2089 2.00000 20 -7.0828 2.00000 21 -6.7403 2.00000 22 -6.4015 2.00000 23 -6.1921 2.00154 24 -5.8705 2.04622 25 -5.8282 1.96413 26 0.1035 0.00000 27 0.2417 0.00000 28 0.5684 0.00000 29 0.6784 0.00000 30 0.8926 0.00000 31 1.0080 0.00000 32 1.2378 0.00000 33 1.3442 0.00000 34 1.5744 0.00000 35 1.6520 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1919 2.00000 2 -23.9787 2.00000 3 -23.6150 2.00000 4 -23.3312 2.00000 5 -14.1894 2.00000 6 -13.4780 2.00000 7 -12.5460 2.00000 8 -11.5277 2.00000 9 -10.4298 2.00000 10 -9.8530 2.00000 11 -9.4568 2.00000 12 -9.2996 2.00000 13 -8.8171 2.00000 14 -8.5510 2.00000 15 -8.5008 2.00000 16 -8.0716 2.00000 17 -7.8785 2.00000 18 -7.3739 2.00000 19 -7.2100 2.00000 20 -7.0804 2.00000 21 -6.7401 2.00000 22 -6.4002 2.00000 23 -6.1940 2.00147 24 -5.8694 2.04490 25 -5.8244 1.95284 26 0.1526 0.00000 27 0.3362 0.00000 28 0.5980 0.00000 29 0.6180 0.00000 30 0.9210 0.00000 31 1.0647 0.00000 32 1.1021 0.00000 33 1.3203 0.00000 34 1.5105 0.00000 35 1.6482 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.685 -16.768 -0.026 -0.016 0.004 0.033 0.020 -0.006 -16.768 20.575 0.034 0.020 -0.006 -0.043 -0.025 0.007 -0.026 0.034 -10.252 0.021 -0.055 12.664 -0.027 0.073 -0.016 0.020 0.021 -10.244 0.058 -0.027 12.653 -0.078 0.004 -0.006 -0.055 0.058 -10.350 0.073 -0.078 12.794 0.033 -0.043 12.664 -0.027 0.073 -15.562 0.037 -0.099 0.020 -0.025 -0.027 12.653 -0.078 0.037 -15.547 0.104 -0.006 0.007 0.073 -0.078 12.794 -0.099 0.104 -15.737 total augmentation occupancy for first ion, spin component: 1 3.040 0.589 0.093 0.055 -0.016 0.037 0.022 -0.006 0.589 0.142 0.085 0.050 -0.015 0.016 0.010 -0.003 0.093 0.085 2.286 -0.045 0.115 0.288 -0.028 0.075 0.055 0.050 -0.045 2.289 -0.115 -0.028 0.280 -0.079 -0.016 -0.015 0.115 -0.115 2.496 0.075 -0.079 0.422 0.037 0.016 0.288 -0.028 0.075 0.041 -0.008 0.022 0.022 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022 -0.006 -0.003 0.075 -0.079 0.422 0.022 -0.022 0.080 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 351.68927 950.77445 -438.82427 -63.88751 -143.09001 -505.34203 Hartree 1089.88265 1345.90792 399.97410 -34.13395 -95.10687 -363.24054 E(xc) -204.59641 -203.55673 -204.73074 -0.14106 -0.12137 -0.28505 Local -2031.42276 -2836.77227 -556.46413 88.29599 232.66495 857.73513 n-local 15.73246 15.70000 16.54921 -0.24855 -0.14892 0.17572 augment 8.10703 5.98274 8.19953 0.63254 0.25530 0.35809 Kinetic 760.85135 712.31765 765.35036 9.56874 5.56688 10.60437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2233505 -2.1131840 -2.4128848 0.0861954 0.0199723 0.0056863 in kB -3.5622018 -3.3856955 -3.8658694 0.1381004 0.0319991 0.0091105 external PRESSURE = -3.6045889 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.466E+02 0.151E+03 0.574E+02 0.484E+02 -.162E+03 -.638E+02 -.185E+01 0.108E+02 0.634E+01 -.293E-03 -.969E-03 0.111E-03 -.461E+02 -.669E+02 0.527E+02 0.339E+02 0.665E+02 -.506E+02 0.122E+02 0.273E+00 -.203E+01 -.123E-03 0.128E-03 0.184E-03 0.662E+02 0.801E+02 -.152E+03 -.674E+02 -.871E+02 0.166E+03 0.119E+01 0.722E+01 -.135E+02 -.402E-03 0.236E-03 0.495E-03 0.820E+02 -.105E+03 0.990E+02 -.683E+02 0.820E+02 -.125E+03 -.138E+02 0.228E+02 0.260E+02 0.687E-03 -.122E-02 -.526E-04 0.767E+02 0.156E+03 0.657E+01 -.793E+02 -.158E+03 -.708E+01 0.226E+01 0.270E+01 0.467E+00 0.221E-03 0.249E-03 0.220E-03 -.150E+03 0.695E+02 0.409E+02 0.154E+03 -.709E+02 -.414E+02 -.391E+01 0.146E+01 0.501E+00 -.272E-03 -.120E-02 0.259E-03 0.549E+02 -.743E+02 -.155E+03 -.555E+02 0.766E+02 0.157E+03 0.625E+00 -.236E+01 -.238E+01 -.442E-04 0.542E-04 -.522E-03 -.455E+02 -.142E+03 0.463E+02 0.460E+02 0.146E+03 -.470E+02 -.653E+00 -.314E+01 0.645E+00 -.227E-04 0.117E-02 -.462E-04 0.170E+01 0.448E+02 -.255E+02 -.130E+01 -.475E+02 0.273E+02 -.358E+00 0.263E+01 -.178E+01 0.793E-05 -.973E-04 0.732E-04 0.377E+02 0.220E+02 0.326E+02 -.399E+02 -.224E+02 -.349E+02 0.226E+01 0.315E+00 0.221E+01 -.187E-04 -.750E-05 -.782E-05 -.261E+02 0.221E+02 0.424E+02 0.272E+02 -.233E+02 -.454E+02 -.106E+01 0.114E+01 0.283E+01 0.557E-04 -.198E-03 -.101E-03 -.415E+02 0.119E+02 -.276E+02 0.438E+02 -.123E+02 0.300E+02 -.218E+01 0.338E+00 -.232E+01 0.103E-03 -.100E-03 0.106E-03 0.387E+02 -.578E+01 -.340E+02 -.413E+02 0.573E+01 0.355E+02 0.267E+01 0.510E-01 -.161E+01 0.334E-04 -.246E-04 -.253E-04 -.216E+02 -.261E+02 -.394E+02 0.238E+02 0.274E+02 0.411E+02 -.225E+01 -.139E+01 -.168E+01 -.495E-04 0.383E-04 -.286E-04 0.168E+02 -.337E+02 -.713E+00 -.193E+02 0.353E+02 0.162E+01 0.253E+01 -.158E+01 -.918E+00 -.746E-04 0.185E-03 0.563E-04 -.105E+02 -.175E+02 0.409E+02 0.110E+02 0.179E+02 -.440E+02 -.459E+00 -.406E+00 0.306E+01 0.209E-04 0.188E-03 -.100E-03 -.321E+02 -.244E+02 -.138E+02 0.346E+02 0.255E+02 0.154E+02 -.245E+01 -.102E+01 -.162E+01 -.118E-04 0.120E-03 0.761E-05 0.473E+02 -.939E+02 0.138E+02 -.507E+02 0.102E+03 -.146E+02 0.340E+01 -.758E+01 0.874E+00 0.305E-03 -.565E-03 0.883E-04 ----------------------------------------------------------------------------------------------- 0.187E+01 -.322E+02 -.151E+02 0.711E-13 0.426E-13 0.693E-13 -.184E+01 0.322E+02 0.150E+02 0.122E-03 -.201E-02 0.717E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68458 2.62655 4.92280 -0.016755 -0.041133 -0.036464 5.63953 5.06378 4.31365 -0.095513 -0.168889 0.101454 2.79253 3.49280 6.67659 0.043536 0.178855 0.232227 2.19169 5.77111 5.51909 -0.060069 -0.034621 -0.054988 3.27255 2.30176 5.66988 -0.265291 0.004490 -0.038786 6.00123 3.48361 4.49073 0.084980 0.083483 -0.004076 2.35144 5.03838 6.99235 0.008073 -0.023308 0.013721 5.87959 6.65567 4.02357 -0.075591 0.134376 -0.001807 3.44089 1.07745 6.49070 0.042707 -0.067915 0.013987 2.21988 2.13745 4.63436 -0.005288 -0.091055 -0.087427 6.48893 2.95783 3.19881 0.041660 -0.096265 -0.159618 7.01413 3.33110 5.55943 0.146317 0.007537 0.117806 1.06925 5.02302 7.76100 0.040058 0.006240 -0.071693 3.42184 5.70050 7.79250 0.011874 -0.045313 0.011272 4.67668 7.41911 4.45741 -0.021364 0.004855 -0.011424 6.10382 6.85403 2.56599 0.038184 0.061840 -0.071901 7.05799 7.14025 4.79287 0.103625 0.034765 0.015941 1.79431 6.65078 5.44885 -0.021143 0.052059 0.031775 ----------------------------------------------------------------------------------- total drift: 0.022672 0.004040 -0.009109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3350838591 eV energy without entropy= -90.3599864782 energy(sigma->0) = -90.34338473 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.991 0.004 4.227 2 1.230 2.990 0.004 4.224 3 1.232 2.986 0.004 4.223 4 1.243 2.952 0.010 4.205 5 0.670 0.963 0.319 1.953 6 0.669 0.968 0.321 1.958 7 0.672 0.959 0.303 1.934 8 0.687 0.984 0.210 1.881 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 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 0.152 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.80 1.18 26.14 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 162.504 User time (sec): 161.197 System time (sec): 1.308 Elapsed time (sec): 162.798 Maximum memory used (kb): 889032. Average memory used (kb): N/A Minor page faults: 172949 Major page faults: 0 Voluntary context switches: 4292