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 2024.09.29 21:26:33 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 0.469 0.232 0.479- 5 1.65 6 1.67 2 0.545 0.477 0.381- 6 1.67 8 1.69 3 0.332 0.377 0.662- 7 1.62 5 1.65 4 0.308 0.631 0.592- 18 1.02 7 1.63 5 0.331 0.241 0.568- 10 1.50 9 1.51 1 1.65 3 1.65 6 0.598 0.327 0.434- 11 1.52 12 1.52 1 1.67 2 1.67 7 0.275 0.522 0.708- 13 1.49 14 1.50 3 1.62 4 1.63 8 0.516 0.643 0.389- 16 1.46 17 1.49 15 1.51 2 1.69 9 0.326 0.118 0.655- 5 1.51 10 0.214 0.244 0.473- 5 1.50 11 0.668 0.244 0.329- 6 1.52 12 0.691 0.336 0.554- 6 1.52 13 0.127 0.506 0.721- 7 1.49 14 0.342 0.548 0.839- 7 1.50 15 0.386 0.719 0.371- 8 1.51 16 0.587 0.697 0.273- 8 1.46 17 0.574 0.681 0.520- 8 1.49 18 0.320 0.732 0.585- 4 1.02 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) 0.469464240 0.231671050 0.479000540 0.545325710 0.476517740 0.380877650 0.331572870 0.377025910 0.661870800 0.308041960 0.630981340 0.591743250 0.331015550 0.240942970 0.567805840 0.598155550 0.327346130 0.433916180 0.274801870 0.521843020 0.708218040 0.515592070 0.642745400 0.388741300 0.325701440 0.118075610 0.654608440 0.214209230 0.243648030 0.473149760 0.668465190 0.243950230 0.328574850 0.690737980 0.336226860 0.553830700 0.127234640 0.505568430 0.720518990 0.342311310 0.548203620 0.839274020 0.386310160 0.718550480 0.371360140 0.586907900 0.696628580 0.272691780 0.574015800 0.680721060 0.519915250 0.320222670 0.731871520 0.584960450 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) 0.46946424 0.23167105 0.47900054 0.54532571 0.47651774 0.38087765 0.33157287 0.37702591 0.66187080 0.30804196 0.63098134 0.59174325 0.33101555 0.24094297 0.56780584 0.59815555 0.32734613 0.43391618 0.27480187 0.52184302 0.70821804 0.51559207 0.64274540 0.38874130 0.32570144 0.11807561 0.65460844 0.21420923 0.24364803 0.47314976 0.66846519 0.24395023 0.32857485 0.69073798 0.33622686 0.55383070 0.12723464 0.50556843 0.72051899 0.34231131 0.54820362 0.83927402 0.38631016 0.71855048 0.37136014 0.58690790 0.69662858 0.27269178 0.57401580 0.68072106 0.51991525 0.32022267 0.73187152 0.58496045 position of ions in cartesian coordinates (Angst): 4.69464240 2.31671050 4.79000540 5.45325710 4.76517740 3.80877650 3.31572870 3.77025910 6.61870800 3.08041960 6.30981340 5.91743250 3.31015550 2.40942970 5.67805840 5.98155550 3.27346130 4.33916180 2.74801870 5.21843020 7.08218040 5.15592070 6.42745400 3.88741300 3.25701440 1.18075610 6.54608440 2.14209230 2.43648030 4.73149760 6.68465190 2.43950230 3.28574850 6.90737980 3.36226860 5.53830700 1.27234640 5.05568430 7.20518990 3.42311310 5.48203620 8.39274020 3.86310160 7.18550480 3.71360140 5.86907900 6.96628580 2.72691780 5.74015800 6.80721060 5.19915250 3.20222670 7.31871520 5.84960450 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 4062 (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) : 0.3633559E+03 (-0.1429048E+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 = 927.69306897 -Hartree energ DENC = -2727.98301614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69475230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01284785 eigenvalues EBANDS = -268.76087290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.35590238 eV energy without entropy = 363.36875022 energy(sigma->0) = 363.36018499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3591711E+03 (-0.3461304E+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 = 927.69306897 -Hartree energ DENC = -2727.98301614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69475230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00928794 eigenvalues EBANDS = -627.95413568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.18477538 eV energy without entropy = 4.17548744 energy(sigma->0) = 4.18167940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9916765E+02 (-0.9880009E+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 = 927.69306897 -Hartree energ DENC = -2727.98301614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69475230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01845259 eigenvalues EBANDS = -727.13095485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.98287913 eV energy without entropy = -95.00133172 energy(sigma->0) = -94.98903000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4427557E+01 (-0.4416678E+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 = 927.69306897 -Hartree energ DENC = -2727.98301614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69475230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03239679 eigenvalues EBANDS = -731.57245565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.41043574 eV energy without entropy = -99.44283253 energy(sigma->0) = -99.42123467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8551861E-01 (-0.8547521E-01) number of electron 50.0000133 magnetization augmentation part 2.6705662 magnetization Broyden mixing: rms(total) = 0.21894E+01 rms(broyden)= 0.21882E+01 rms(prec ) = 0.27034E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2727.98301614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69475230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03164890 eigenvalues EBANDS = -731.65722638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.49595436 eV energy without entropy = -99.52760326 energy(sigma->0) = -99.50650399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8514146E+01 (-0.3067998E+01) number of electron 50.0000111 magnetization augmentation part 2.1048140 magnetization Broyden mixing: rms(total) = 0.11384E+01 rms(broyden)= 0.11380E+01 rms(prec ) = 0.12741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2829.72070562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.33281025 PAW double counting = 3054.31375190 -2992.69859793 entropy T*S EENTRO = 0.02754559 eigenvalues EBANDS = -626.56483259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98180822 eV energy without entropy = -91.00935381 energy(sigma->0) = -90.99099008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8164804E+00 (-0.1709877E+00) number of electron 50.0000109 magnetization augmentation part 2.0223834 magnetization Broyden mixing: rms(total) = 0.48013E+00 rms(broyden)= 0.48007E+00 rms(prec ) = 0.59002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2616 1.1297 1.3934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2854.08513361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.28916821 PAW double counting = 4571.28204683 -4509.76514437 entropy T*S EENTRO = 0.02462458 eigenvalues EBANDS = -603.23910961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16532779 eV energy without entropy = -90.18995237 energy(sigma->0) = -90.17353598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3957447E+00 (-0.6141680E-01) number of electron 50.0000110 magnetization augmentation part 2.0446927 magnetization Broyden mixing: rms(total) = 0.16384E+00 rms(broyden)= 0.16383E+00 rms(prec ) = 0.22777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.1634 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2869.13863920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52769127 PAW double counting = 5257.46900735 -5195.95401750 entropy T*S EENTRO = 0.02308393 eigenvalues EBANDS = -589.02492913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.76958311 eV energy without entropy = -89.79266704 energy(sigma->0) = -89.77727775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8841469E-01 (-0.1305932E-01) number of electron 50.0000110 magnetization augmentation part 2.0471099 magnetization Broyden mixing: rms(total) = 0.44475E-01 rms(broyden)= 0.44451E-01 rms(prec ) = 0.89546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 2.3760 1.0977 1.0977 1.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2884.98176499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52255930 PAW double counting = 5518.35387425 -5456.89530239 entropy T*S EENTRO = 0.02295571 eigenvalues EBANDS = -574.03171046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68116842 eV energy without entropy = -89.70412413 energy(sigma->0) = -89.68882033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7892522E-02 (-0.4579640E-02) number of electron 50.0000110 magnetization augmentation part 2.0369904 magnetization Broyden mixing: rms(total) = 0.33190E-01 rms(broyden)= 0.33175E-01 rms(prec ) = 0.57751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 2.2346 2.2346 0.9200 1.1174 1.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2893.61455915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89387063 PAW double counting = 5556.24979002 -5494.80747583 entropy T*S EENTRO = 0.02278324 eigenvalues EBANDS = -565.74590499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.67327590 eV energy without entropy = -89.69605914 energy(sigma->0) = -89.68087031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3929520E-02 (-0.8249614E-03) number of electron 50.0000110 magnetization augmentation part 2.0413765 magnetization Broyden mixing: rms(total) = 0.10996E-01 rms(broyden)= 0.10991E-01 rms(prec ) = 0.32287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 2.6162 2.2474 1.0025 1.0852 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2894.80807415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.83692848 PAW double counting = 5497.21789861 -5435.74063159 entropy T*S EENTRO = 0.02295073 eigenvalues EBANDS = -564.53449767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.67720542 eV energy without entropy = -89.70015615 energy(sigma->0) = -89.68485566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2742018E-02 (-0.4840919E-03) number of electron 50.0000110 magnetization augmentation part 2.0431891 magnetization Broyden mixing: rms(total) = 0.13043E-01 rms(broyden)= 0.13039E-01 rms(prec ) = 0.24064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 2.7186 2.7186 0.9548 1.1790 1.1790 1.0786 1.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2897.56061027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91925037 PAW double counting = 5497.55431974 -5436.06779282 entropy T*S EENTRO = 0.02294179 eigenvalues EBANDS = -561.87627642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.67994744 eV energy without entropy = -89.70288923 energy(sigma->0) = -89.68759470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3496077E-02 (-0.2399550E-03) number of electron 50.0000110 magnetization augmentation part 2.0407776 magnetization Broyden mixing: rms(total) = 0.82216E-02 rms(broyden)= 0.82179E-02 rms(prec ) = 0.14949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6764 3.5895 2.3413 2.3413 0.9415 1.0954 1.0954 1.0034 1.0034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2898.96473623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93035813 PAW double counting = 5489.61033743 -5428.12106382 entropy T*S EENTRO = 0.02280239 eigenvalues EBANDS = -560.48936159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68344352 eV energy without entropy = -89.70624590 energy(sigma->0) = -89.69104431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3008346E-02 (-0.9920565E-04) number of electron 50.0000110 magnetization augmentation part 2.0400946 magnetization Broyden mixing: rms(total) = 0.65895E-02 rms(broyden)= 0.65884E-02 rms(prec ) = 0.99872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7115 4.2811 2.4675 2.4675 1.1609 1.1609 1.0472 0.8952 0.9614 0.9614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.29917696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96862385 PAW double counting = 5501.36827508 -5439.87793223 entropy T*S EENTRO = 0.02281291 eigenvalues EBANDS = -559.19727469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68645186 eV energy without entropy = -89.70926477 energy(sigma->0) = -89.69405617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.2416860E-02 (-0.5967266E-04) number of electron 50.0000110 magnetization augmentation part 2.0402906 magnetization Broyden mixing: rms(total) = 0.31114E-02 rms(broyden)= 0.31090E-02 rms(prec ) = 0.51385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8131 5.3520 2.6559 2.2225 1.6967 1.1324 1.1324 0.9551 0.9551 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.65036925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96903892 PAW double counting = 5498.12871784 -5436.63912202 entropy T*S EENTRO = 0.02284392 eigenvalues EBANDS = -558.84819830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68886872 eV energy without entropy = -89.71171265 energy(sigma->0) = -89.69648336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1281785E-02 (-0.3113071E-04) number of electron 50.0000110 magnetization augmentation part 2.0414755 magnetization Broyden mixing: rms(total) = 0.28691E-02 rms(broyden)= 0.28674E-02 rms(prec ) = 0.40818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8301 5.8319 2.8225 2.4028 1.8214 1.0053 1.0053 1.1347 1.1347 1.0436 0.9643 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.53000012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95271730 PAW double counting = 5493.73909776 -5432.24680180 entropy T*S EENTRO = 0.02282603 eigenvalues EBANDS = -558.95620984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69015051 eV energy without entropy = -89.71297653 energy(sigma->0) = -89.69775918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6566305E-03 (-0.6762540E-05) number of electron 50.0000110 magnetization augmentation part 2.0412877 magnetization Broyden mixing: rms(total) = 0.15495E-02 rms(broyden)= 0.15494E-02 rms(prec ) = 0.21535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9548 6.6568 3.1893 2.4290 2.4290 1.6138 1.0284 1.0284 1.1196 1.1196 0.9606 0.9606 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.63090962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95498366 PAW double counting = 5495.77744346 -5434.28635730 entropy T*S EENTRO = 0.02283574 eigenvalues EBANDS = -558.85702324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69080714 eV energy without entropy = -89.71364288 energy(sigma->0) = -89.69841905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4489204E-03 (-0.1131011E-04) number of electron 50.0000110 magnetization augmentation part 2.0408634 magnetization Broyden mixing: rms(total) = 0.12131E-02 rms(broyden)= 0.12118E-02 rms(prec ) = 0.15689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9074 6.9252 3.6270 2.5574 2.1908 1.5605 1.0282 1.0282 1.1048 1.1048 0.9325 0.9325 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.63573359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95452568 PAW double counting = 5498.07241811 -5436.58189945 entropy T*S EENTRO = 0.02283781 eigenvalues EBANDS = -558.85162478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69125606 eV energy without entropy = -89.71409387 energy(sigma->0) = -89.69886866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3739709E-04 (-0.6540194E-06) number of electron 50.0000110 magnetization augmentation part 2.0409362 magnetization Broyden mixing: rms(total) = 0.73180E-03 rms(broyden)= 0.73176E-03 rms(prec ) = 0.96965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9339 7.2317 3.8817 2.5298 2.1675 1.5341 1.3193 1.3193 1.0562 1.0562 1.1191 1.1191 0.9423 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.62227209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95381145 PAW double counting = 5497.65333423 -5436.16259509 entropy T*S EENTRO = 0.02282678 eigenvalues EBANDS = -558.86461889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69129346 eV energy without entropy = -89.71412023 energy(sigma->0) = -89.69890238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.8277933E-04 (-0.3026854E-05) number of electron 50.0000110 magnetization augmentation part 2.0411327 magnetization Broyden mixing: rms(total) = 0.63201E-03 rms(broyden)= 0.63105E-03 rms(prec ) = 0.82903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8955 7.4689 4.0146 2.5173 2.4091 1.5775 1.0705 1.0705 1.3431 1.1446 1.1446 0.9166 0.9239 0.9239 0.9532 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.60290594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95304027 PAW double counting = 5497.07582345 -5435.58485557 entropy T*S EENTRO = 0.02281554 eigenvalues EBANDS = -558.88351415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69137624 eV energy without entropy = -89.71419178 energy(sigma->0) = -89.69898142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2412467E-04 (-0.4282686E-06) number of electron 50.0000110 magnetization augmentation part 2.0410537 magnetization Broyden mixing: rms(total) = 0.23601E-03 rms(broyden)= 0.23592E-03 rms(prec ) = 0.33088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9175 7.6366 4.2979 2.6642 2.2570 1.9775 1.2067 1.2067 1.4821 1.0247 1.0247 1.1178 1.1178 0.9730 0.9730 0.8601 0.8601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.61179431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95363519 PAW double counting = 5497.39274982 -5435.90206919 entropy T*S EENTRO = 0.02282423 eigenvalues EBANDS = -558.87496627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69140036 eV energy without entropy = -89.71422459 energy(sigma->0) = -89.69900844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.2256661E-04 (-0.8894380E-06) number of electron 50.0000110 magnetization augmentation part 2.0409558 magnetization Broyden mixing: rms(total) = 0.39852E-03 rms(broyden)= 0.39816E-03 rms(prec ) = 0.49912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.7731 4.7162 2.8739 2.3782 2.0674 1.7673 1.0514 1.0514 1.0179 1.0179 1.1327 1.1327 0.9482 0.9482 0.9631 0.9631 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.61581035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95395399 PAW double counting = 5497.50867049 -5436.01807296 entropy T*S EENTRO = 0.02283264 eigenvalues EBANDS = -558.87121691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69142293 eV energy without entropy = -89.71425556 energy(sigma->0) = -89.69903380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8116761E-05 (-0.1540094E-06) number of electron 50.0000110 magnetization augmentation part 2.0409558 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 927.69306897 -Hartree energ DENC = -2900.60947894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95359260 PAW double counting = 5497.20898962 -5435.71828424 entropy T*S EENTRO = 0.02282861 eigenvalues EBANDS = -558.87729887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69143104 eV energy without entropy = -89.71425966 energy(sigma->0) = -89.69904058 -------------------------------------------------------------------------------------------------------- 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 -79.5395 2 -79.5509 3 -79.6807 4 -79.8534 5 -93.1895 6 -93.2169 7 -93.0016 8 -92.7829 9 -39.6920 10 -39.6083 11 -39.5298 12 -39.4800 13 -39.3934 14 -39.4886 15 -39.7104 16 -39.4164 17 -39.5964 18 -43.8262 E-fermi : -5.6302 XC(G=0): -2.6470 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1872 2.00000 2 -23.8242 2.00000 3 -23.4899 2.00000 4 -23.1527 2.00000 5 -14.0905 2.00000 6 -13.4334 2.00000 7 -12.7293 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-.165E+02 0.331E+02 0.284E+02 0.426E-03 0.225E-03 -.127E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69464 2.31671 4.79001 0.077128 0.359517 0.019518 5.45326 4.76518 3.80878 -0.355810 -0.201636 0.121184 3.31573 3.77026 6.61871 0.317459 -0.913971 -0.543921 3.08042 6.30981 5.91743 0.386590 2.140240 -0.643837 3.31016 2.40943 5.67806 0.011784 0.130106 -0.036495 5.98156 3.27346 4.33916 -0.272021 0.010455 0.089022 2.74802 5.21843 7.08218 -0.423523 0.049054 0.769851 5.15592 6.42745 3.88741 0.712041 -0.521309 0.131150 3.25701 1.18076 6.54608 0.010665 0.295164 -0.077868 2.14209 2.43648 4.73150 0.142105 0.033096 0.178879 6.68465 2.43950 3.28575 -0.278591 0.588567 0.083160 6.90738 3.36227 5.53831 -0.292527 0.292621 -0.334016 1.27235 5.05568 7.20519 -0.033869 0.178189 0.099049 3.42311 5.48204 8.39274 -0.113944 0.214903 -0.144626 3.86310 7.18550 3.71360 -0.146567 -0.750815 0.039905 5.86908 6.96629 2.72692 0.549769 0.133587 -0.304199 5.74016 6.80721 5.19915 0.070559 0.292911 -0.004377 3.20223 7.31872 5.84960 -0.361250 -2.330678 0.557622 ----------------------------------------------------------------------------------- total drift: -0.006338 0.001096 -0.020649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.6914310431 eV energy without entropy= -89.7142596580 energy(sigma->0) = -89.69904058 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.958 0.005 4.202 2 1.229 2.950 0.004 4.183 3 1.233 2.983 0.004 4.220 4 1.234 2.953 0.007 4.194 5 0.668 0.941 0.297 1.905 6 0.663 0.916 0.281 1.860 7 0.671 0.967 0.321 1.959 8 0.683 0.953 0.193 1.828 9 0.150 0.001 0.000 0.151 10 0.150 0.001 0.000 0.151 11 0.148 0.001 0.000 0.149 12 0.148 0.001 0.000 0.149 13 0.153 0.001 0.000 0.153 14 0.151 0.001 0.000 0.152 15 0.149 0.001 0.000 0.150 16 0.155 0.001 0.000 0.156 17 0.152 0.001 0.000 0.152 18 0.136 0.005 0.000 0.141 -------------------------------------------------- tot 9.11 15.63 1.11 25.86 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.501 User time (sec): 162.565 System time (sec): 0.936 Elapsed time (sec): 163.678 Maximum memory used (kb): 891432. Average memory used (kb): N/A Minor page faults: 175425 Major page faults: 0 Voluntary context switches: 5310