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 20:46:45 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 0.471 0.224 0.488- 6 1.62 5 1.64 2 0.563 0.457 0.387- 8 1.66 6 1.68 3 0.330 0.358 0.673- 5 1.64 7 1.66 4 0.349 0.610 0.555- 7 1.74 8 1.96 5 0.333 0.224 0.578- 9 1.47 10 1.48 1 1.64 3 1.64 6 0.604 0.304 0.442- 11 1.48 12 1.49 1 1.62 2 1.68 7 0.285 0.518 0.688- 14 1.50 13 1.51 3 1.66 4 1.74 8 0.506 0.605 0.437- 17 1.46 16 1.63 2 1.66 4 1.96 9 0.336 0.111 0.672- 5 1.47 10 0.217 0.223 0.487- 5 1.48 11 0.664 0.233 0.327- 6 1.48 12 0.699 0.319 0.555- 6 1.49 13 0.134 0.518 0.689- 7 1.51 14 0.345 0.560 0.820- 7 1.50 15 0.336 0.831 0.408- 16 0.526 0.687 0.299- 8 1.63 17 0.596 0.674 0.528- 8 1.46 18 0.319 0.817 0.498- 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) 0.470627980 0.224183190 0.488367740 0.562828940 0.456983070 0.387368830 0.329797200 0.358103390 0.672670320 0.348757170 0.609610100 0.554729650 0.333140130 0.224043620 0.577824800 0.603659930 0.303943910 0.441892280 0.285058870 0.517561250 0.688456090 0.505580190 0.604542430 0.437206930 0.335660740 0.111332240 0.671788180 0.216766680 0.223150130 0.486955050 0.663526180 0.232810220 0.326756860 0.698564460 0.319023310 0.555169780 0.133909310 0.518484790 0.689074100 0.344692560 0.559995440 0.819502060 0.335880440 0.831036310 0.408396020 0.525937900 0.687210600 0.298553240 0.596482820 0.674000790 0.527892150 0.319214660 0.816503160 0.498453940 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) 0.47062798 0.22418319 0.48836774 0.56282894 0.45698307 0.38736883 0.32979720 0.35810339 0.67267032 0.34875717 0.60961010 0.55472965 0.33314013 0.22404362 0.57782480 0.60365993 0.30394391 0.44189228 0.28505887 0.51756125 0.68845609 0.50558019 0.60454243 0.43720693 0.33566074 0.11133224 0.67178818 0.21676668 0.22315013 0.48695505 0.66352618 0.23281022 0.32675686 0.69856446 0.31902331 0.55516978 0.13390931 0.51848479 0.68907410 0.34469256 0.55999544 0.81950206 0.33588044 0.83103631 0.40839602 0.52593790 0.68721060 0.29855324 0.59648282 0.67400079 0.52789215 0.31921466 0.81650316 0.49845394 position of ions in cartesian coordinates (Angst): 4.70627980 2.24183190 4.88367740 5.62828940 4.56983070 3.87368830 3.29797200 3.58103390 6.72670320 3.48757170 6.09610100 5.54729650 3.33140130 2.24043620 5.77824800 6.03659930 3.03943910 4.41892280 2.85058870 5.17561250 6.88456090 5.05580190 6.04542430 4.37206930 3.35660740 1.11332240 6.71788180 2.16766680 2.23150130 4.86955050 6.63526180 2.32810220 3.26756860 6.98564460 3.19023310 5.55169780 1.33909310 5.18484790 6.89074100 3.44692560 5.59995440 8.19502060 3.35880440 8.31036310 4.08396020 5.25937900 6.87210600 2.98553240 5.96482820 6.74000790 5.27892150 3.19214660 8.16503160 4.98453940 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4058 (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) : 0.3627735E+03 (-0.1419925E+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 = 963.09195974 -Hartree energ DENC = -2772.97620651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16444394 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00360783 eigenvalues EBANDS = -259.22791323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.77349409 eV energy without entropy = 362.77710192 energy(sigma->0) = 362.77469670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3600156E+03 (-0.3479337E+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 = 963.09195974 -Hartree energ DENC = -2772.97620651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16444394 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00403365 eigenvalues EBANDS = -619.25112027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.75792853 eV energy without entropy = 2.75389488 energy(sigma->0) = 2.75658398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9708659E+02 (-0.9665612E+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 = 963.09195974 -Hartree energ DENC = -2772.97620651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16444394 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01281165 eigenvalues EBANDS = -716.34648383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.32865702 eV energy without entropy = -94.34146868 energy(sigma->0) = -94.33292757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4401574E+01 (-0.4383881E+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 = 963.09195974 -Hartree energ DENC = -2772.97620651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16444394 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01165288 eigenvalues EBANDS = -720.74689913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.73023109 eV energy without entropy = -98.74188398 energy(sigma->0) = -98.73411539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9296212E-01 (-0.9290842E-01) number of electron 50.0000039 magnetization augmentation part 2.6567038 magnetization Broyden mixing: rms(total) = 0.21581E+01 rms(broyden)= 0.21572E+01 rms(prec ) = 0.26767E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2772.97620651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16444394 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01164792 eigenvalues EBANDS = -720.83985629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.82319321 eV energy without entropy = -98.83484114 energy(sigma->0) = -98.82707585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8378858E+01 (-0.3142278E+01) number of electron 50.0000032 magnetization augmentation part 2.0498358 magnetization Broyden mixing: rms(total) = 0.11286E+01 rms(broyden)= 0.11282E+01 rms(prec ) = 0.12588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2872.81033087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.77727897 PAW double counting = 2990.48038335 -2928.74668483 entropy T*S EENTRO = 0.01226673 eigenvalues EBANDS = -617.88435963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44433535 eV energy without entropy = -90.45660208 energy(sigma->0) = -90.44842426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7477753E+00 (-0.1613705E+00) number of electron 50.0000031 magnetization augmentation part 1.9834458 magnetization Broyden mixing: rms(total) = 0.48284E+00 rms(broyden)= 0.48278E+00 rms(prec ) = 0.58994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 1.0802 1.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2892.63054341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.45229993 PAW double counting = 4369.73068347 -4308.00662420 entropy T*S EENTRO = 0.01235272 eigenvalues EBANDS = -598.98183951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69656006 eV energy without entropy = -89.70891278 energy(sigma->0) = -89.70067764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3691054E+00 (-0.6418971E-01) number of electron 50.0000032 magnetization augmentation part 2.0057321 magnetization Broyden mixing: rms(total) = 0.16974E+00 rms(broyden)= 0.16972E+00 rms(prec ) = 0.23205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.1410 1.0844 1.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2908.12122354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70957207 PAW double counting = 5042.96739219 -4981.22414267 entropy T*S EENTRO = 0.01204901 eigenvalues EBANDS = -584.39821262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32745464 eV energy without entropy = -89.33950365 energy(sigma->0) = -89.33147097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.8738731E-01 (-0.1496185E-01) number of electron 50.0000032 magnetization augmentation part 1.9985987 magnetization Broyden mixing: rms(total) = 0.50925E-01 rms(broyden)= 0.50902E-01 rms(prec ) = 0.91663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.2778 1.2752 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2924.21409739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.70495810 PAW double counting = 5288.70749859 -5227.01989631 entropy T*S EENTRO = 0.01187511 eigenvalues EBANDS = -569.15751637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24006732 eV energy without entropy = -89.25194244 energy(sigma->0) = -89.24402569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.9201976E-02 (-0.1820732E-02) number of electron 50.0000032 magnetization augmentation part 1.9964784 magnetization Broyden mixing: rms(total) = 0.29175E-01 rms(broyden)= 0.29169E-01 rms(prec ) = 0.61828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1529 2.1139 1.0623 1.0623 0.9371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2929.43873908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91792119 PAW double counting = 5299.09099271 -5237.40396091 entropy T*S EENTRO = 0.01204396 eigenvalues EBANDS = -564.13623415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23086535 eV energy without entropy = -89.24290931 energy(sigma->0) = -89.23488000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4168208E-03 (-0.1393976E-02) number of electron 50.0000032 magnetization augmentation part 1.9989012 magnetization Broyden mixing: rms(total) = 0.17493E-01 rms(broyden)= 0.17484E-01 rms(prec ) = 0.39470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 2.4198 2.1808 1.0174 1.0174 1.0023 1.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2933.69189030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01936288 PAW double counting = 5267.41308853 -5205.70938961 entropy T*S EENTRO = 0.01227195 eigenvalues EBANDS = -560.00183655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23128217 eV energy without entropy = -89.24355411 energy(sigma->0) = -89.23537282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2275067E-02 (-0.3488818E-03) number of electron 50.0000032 magnetization augmentation part 1.9961992 magnetization Broyden mixing: rms(total) = 0.10451E-01 rms(broyden)= 0.10448E-01 rms(prec ) = 0.26477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 2.6421 2.5893 0.9548 1.1654 1.1654 1.0269 1.0269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2936.12503353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08280824 PAW double counting = 5260.72239001 -5199.01326496 entropy T*S EENTRO = 0.01215486 eigenvalues EBANDS = -557.63972279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23355723 eV energy without entropy = -89.24571210 energy(sigma->0) = -89.23760886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4226545E-02 (-0.3110311E-03) number of electron 50.0000032 magnetization augmentation part 1.9994180 magnetization Broyden mixing: rms(total) = 0.10086E-01 rms(broyden)= 0.10082E-01 rms(prec ) = 0.17396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 3.3558 2.6301 2.0090 0.9186 1.0695 1.0695 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2938.04669628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.09054516 PAW double counting = 5240.08910075 -5178.36241208 entropy T*S EENTRO = 0.01214137 eigenvalues EBANDS = -555.74757363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23778378 eV energy without entropy = -89.24992515 energy(sigma->0) = -89.24183091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3312251E-02 (-0.1365731E-03) number of electron 50.0000032 magnetization augmentation part 1.9966747 magnetization Broyden mixing: rms(total) = 0.48284E-02 rms(broyden)= 0.48254E-02 rms(prec ) = 0.88292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7497 4.6192 2.6542 2.1024 1.2645 0.9162 1.0549 1.0549 1.0406 1.0406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2939.71826870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.13132113 PAW double counting = 5250.02469462 -5188.30096546 entropy T*S EENTRO = 0.01217580 eigenvalues EBANDS = -554.11716436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24109603 eV energy without entropy = -89.25327183 energy(sigma->0) = -89.24515463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2611577E-02 (-0.9036130E-04) number of electron 50.0000032 magnetization augmentation part 1.9967381 magnetization Broyden mixing: rms(total) = 0.47491E-02 rms(broyden)= 0.47463E-02 rms(prec ) = 0.68394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 5.2714 2.6897 2.3021 1.4200 0.9972 0.9972 0.9354 1.0014 1.0199 1.0199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.11236231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12650901 PAW double counting = 5248.68252151 -5186.95878470 entropy T*S EENTRO = 0.01224538 eigenvalues EBANDS = -553.72094743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24370761 eV energy without entropy = -89.25595299 energy(sigma->0) = -89.24778940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.1327753E-02 (-0.3135192E-04) number of electron 50.0000032 magnetization augmentation part 1.9974513 magnetization Broyden mixing: rms(total) = 0.32305E-02 rms(broyden)= 0.32293E-02 rms(prec ) = 0.46189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7435 5.6871 2.5376 2.5376 1.4699 1.0811 1.0811 0.9621 0.9621 1.0270 1.0270 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.15685314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12285310 PAW double counting = 5248.57658639 -5186.85216687 entropy T*S EENTRO = 0.01222769 eigenvalues EBANDS = -553.67479346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24503536 eV energy without entropy = -89.25726305 energy(sigma->0) = -89.24911126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.6847843E-03 (-0.3102085E-04) number of electron 50.0000032 magnetization augmentation part 1.9975171 magnetization Broyden mixing: rms(total) = 0.25036E-02 rms(broyden)= 0.25014E-02 rms(prec ) = 0.35288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8077 6.5009 2.8325 2.4497 1.8841 1.1323 0.9218 1.0627 1.0627 0.9876 0.9876 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.17510463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12183637 PAW double counting = 5249.05171048 -5187.32743638 entropy T*S EENTRO = 0.01219457 eigenvalues EBANDS = -553.65603148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24572015 eV energy without entropy = -89.25791471 energy(sigma->0) = -89.24978500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.5122465E-03 (-0.8785885E-05) number of electron 50.0000032 magnetization augmentation part 1.9975902 magnetization Broyden mixing: rms(total) = 0.13062E-02 rms(broyden)= 0.13054E-02 rms(prec ) = 0.18751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8780 7.1125 3.3608 2.5807 2.1622 1.4565 1.0354 1.0354 0.8960 0.8960 0.9816 0.9816 0.9575 0.9575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.11501474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11656233 PAW double counting = 5247.69611076 -5185.97164759 entropy T*S EENTRO = 0.01220111 eigenvalues EBANDS = -553.71155520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24623239 eV energy without entropy = -89.25843350 energy(sigma->0) = -89.25029943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3187722E-03 (-0.5981868E-05) number of electron 50.0000032 magnetization augmentation part 1.9974186 magnetization Broyden mixing: rms(total) = 0.60365E-03 rms(broyden)= 0.60258E-03 rms(prec ) = 0.83291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8873 7.2652 3.7990 2.4774 2.4774 1.6486 0.9170 0.9170 1.0307 1.0307 1.0270 1.0270 1.0391 0.9157 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.12962342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11674502 PAW double counting = 5248.51053982 -5186.78619395 entropy T*S EENTRO = 0.01221180 eigenvalues EBANDS = -553.69734136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24655116 eV energy without entropy = -89.25876296 energy(sigma->0) = -89.25062176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1000986E-03 (-0.9439224E-06) number of electron 50.0000032 magnetization augmentation part 1.9973889 magnetization Broyden mixing: rms(total) = 0.39355E-03 rms(broyden)= 0.39338E-03 rms(prec ) = 0.54261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9614 7.6949 4.3894 2.6480 2.5456 1.9342 1.4557 0.9446 0.9446 1.0074 1.0074 1.0389 1.0389 0.9764 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.12563078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11672739 PAW double counting = 5248.86548941 -5187.14116996 entropy T*S EENTRO = 0.01221417 eigenvalues EBANDS = -553.70139242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24665126 eV energy without entropy = -89.25886543 energy(sigma->0) = -89.25072265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.4947773E-04 (-0.8218324E-06) number of electron 50.0000032 magnetization augmentation part 1.9973176 magnetization Broyden mixing: rms(total) = 0.25819E-03 rms(broyden)= 0.25796E-03 rms(prec ) = 0.33306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9630 7.8377 4.6595 2.6969 2.5266 2.0979 1.7150 0.9476 0.9476 1.0090 1.0090 1.0783 1.0783 1.0306 1.0306 0.8719 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.12723101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11715030 PAW double counting = 5248.90306607 -5187.17880368 entropy T*S EENTRO = 0.01221096 eigenvalues EBANDS = -553.70020432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24670074 eV energy without entropy = -89.25891170 energy(sigma->0) = -89.25077106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1279659E-04 (-0.3935284E-06) number of electron 50.0000032 magnetization augmentation part 1.9973684 magnetization Broyden mixing: rms(total) = 0.20574E-03 rms(broyden)= 0.20563E-03 rms(prec ) = 0.25720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 7.8451 4.7690 2.7060 2.7060 2.2199 1.7233 0.9526 0.9526 1.0010 1.0010 1.1168 1.1168 1.0660 1.0660 0.9016 0.9016 0.7816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.11813429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11673148 PAW double counting = 5248.57525733 -5186.85084926 entropy T*S EENTRO = 0.01220780 eigenvalues EBANDS = -553.70903754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24671354 eV energy without entropy = -89.25892134 energy(sigma->0) = -89.25078280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.3431357E-05 (-0.1031049E-06) number of electron 50.0000032 magnetization augmentation part 1.9973684 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 963.09195974 -Hartree energ DENC = -2940.11739910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11670403 PAW double counting = 5248.42311857 -5186.69870632 entropy T*S EENTRO = 0.01220834 eigenvalues EBANDS = -553.70975343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24671697 eV energy without entropy = -89.25892531 energy(sigma->0) = -89.25078641 -------------------------------------------------------------------------------------------------------- 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 -79.8195 2 -79.9488 3 -79.4927 4 -78.9001 5 -93.0699 6 -93.2641 7 -93.1830 8 -93.8933 9 -39.6999 10 -39.7535 11 -39.8377 12 -39.8088 13 -39.6967 14 -39.6770 15 -39.4373 16 -39.7123 17 -39.8920 18 -39.6050 E-fermi : -5.4448 XC(G=0): -2.6403 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2606 2.00000 2 -23.7464 2.00000 3 -23.4023 2.00000 4 -22.0192 2.00000 5 -14.1424 2.00000 6 -13.0537 2.00000 7 -12.5276 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-.154E+02 0.425E+01 0.121E+02 -.435E-03 0.117E-02 0.341E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70628 2.24183 4.88368 -0.266393 -0.375450 0.013041 5.62829 4.56983 3.87369 -0.555406 0.130805 0.644656 3.29797 3.58103 6.72670 -0.139157 0.384900 0.050380 3.48757 6.09610 5.54730 1.524913 -1.461942 -0.647356 3.33140 2.24044 5.77825 0.079606 0.426496 0.343636 6.03660 3.03944 4.41892 0.120017 0.618929 -0.273468 2.85059 5.17561 6.88456 1.059446 0.156308 -1.759376 5.05580 6.04542 4.37207 -1.201306 0.527046 0.486648 3.35661 1.11332 6.71788 0.005121 -0.377696 0.041286 2.16767 2.23150 4.86955 -0.144989 -0.066015 -0.168089 6.63526 2.32810 3.26757 0.037928 -0.013851 -0.041144 6.98564 3.19023 5.55170 0.043569 -0.014595 0.063979 1.33909 5.18485 6.89074 0.391155 0.316681 -0.104982 3.44693 5.59995 8.19502 -0.138234 0.160062 -0.275351 3.35880 8.31036 4.08396 -0.672137 -0.215161 3.291552 5.25938 6.87211 2.98553 -1.144263 -0.803153 1.401798 5.96483 6.74001 5.27892 0.363080 -0.001356 0.449153 3.19215 8.16503 4.98454 0.637051 0.607991 -3.516363 ----------------------------------------------------------------------------------- total drift: -0.005330 -0.006342 0.012224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2467169682 eV energy without entropy= -89.2589253059 energy(sigma->0) = -89.25078641 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.988 0.005 4.227 2 1.242 2.942 0.005 4.189 3 1.237 2.967 0.005 4.209 4 1.249 2.830 0.003 4.082 5 0.675 0.966 0.310 1.951 6 0.674 0.958 0.303 1.935 7 0.669 0.896 0.257 1.823 8 0.669 0.830 0.208 1.708 9 0.155 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.148 0.001 0.000 0.149 14 0.150 0.001 0.000 0.150 15 0.134 0.001 0.000 0.134 16 0.135 0.000 0.000 0.135 17 0.155 0.001 0.000 0.155 18 0.128 0.001 0.000 0.129 -------------------------------------------------- tot 9.11 15.38 1.10 25.59 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): 164.287 User time (sec): 163.451 System time (sec): 0.836 Elapsed time (sec): 164.468 Maximum memory used (kb): 893364. Average memory used (kb): N/A Minor page faults: 128670 Major page faults: 0 Voluntary context switches: 3154