vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:29:49 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 0.475 0.225 0.486- 5 1.64 6 1.64 2 0.570 0.475 0.460- 6 1.62 8 1.63 3 0.305 0.354 0.653- 7 1.64 5 1.65 4 0.330 0.577 0.507- 7 1.66 8 1.69 5 0.332 0.217 0.566- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.607 0.317 0.456- 11 1.49 12 1.49 2 1.62 1 1.64 7 0.286 0.517 0.655- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.485 0.613 0.447- 16 1.49 17 1.50 2 1.63 4 1.69 9 0.337 0.105 0.662- 5 1.48 10 0.224 0.203 0.465- 5 1.48 11 0.658 0.285 0.320- 6 1.49 12 0.711 0.295 0.562- 6 1.49 13 0.145 0.546 0.694- 7 1.49 14 0.379 0.580 0.753- 7 1.49 15 0.390 0.812 0.526- 18 0.76 16 0.469 0.659 0.306- 8 1.49 17 0.583 0.708 0.510- 8 1.50 18 0.323 0.783 0.504- 15 0.76 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) 0.474808370 0.224973600 0.486258840 0.570196750 0.475205700 0.459973220 0.305202050 0.353913900 0.653451440 0.330451880 0.577431750 0.506915500 0.331729380 0.217379440 0.565594020 0.607497760 0.317094450 0.456414150 0.286374330 0.516808900 0.655009370 0.484785060 0.613270650 0.446773770 0.336806080 0.104964900 0.661574790 0.223934930 0.203392150 0.464670320 0.657954610 0.285064010 0.320273690 0.711046460 0.294706380 0.561729300 0.145237960 0.546311520 0.693516860 0.378501560 0.579846870 0.753275790 0.390344720 0.812338610 0.526107590 0.469163230 0.658922020 0.305844650 0.582828240 0.707737160 0.509689340 0.323222570 0.783155850 0.503985430 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) 0.47480837 0.22497360 0.48625884 0.57019675 0.47520570 0.45997322 0.30520205 0.35391390 0.65345144 0.33045188 0.57743175 0.50691550 0.33172938 0.21737944 0.56559402 0.60749776 0.31709445 0.45641415 0.28637433 0.51680890 0.65500937 0.48478506 0.61327065 0.44677377 0.33680608 0.10496490 0.66157479 0.22393493 0.20339215 0.46467032 0.65795461 0.28506401 0.32027369 0.71104646 0.29470638 0.56172930 0.14523796 0.54631152 0.69351686 0.37850156 0.57984687 0.75327579 0.39034472 0.81233861 0.52610759 0.46916323 0.65892202 0.30584465 0.58282824 0.70773716 0.50968934 0.32322257 0.78315585 0.50398543 position of ions in cartesian coordinates (Angst): 4.74808370 2.24973600 4.86258840 5.70196750 4.75205700 4.59973220 3.05202050 3.53913900 6.53451440 3.30451880 5.77431750 5.06915500 3.31729380 2.17379440 5.65594020 6.07497760 3.17094450 4.56414150 2.86374330 5.16808900 6.55009370 4.84785060 6.13270650 4.46773770 3.36806080 1.04964900 6.61574790 2.23934930 2.03392150 4.64670320 6.57954610 2.85064010 3.20273690 7.11046460 2.94706380 5.61729300 1.45237960 5.46311520 6.93516860 3.78501560 5.79846870 7.53275790 3.90344720 8.12338610 5.26107590 4.69163230 6.58922020 3.05844650 5.82828240 7.07737160 5.09689340 3.23222570 7.83155850 5.03985430 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 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 : 640 total energy-change (2. order) : 0.3715159E+03 (-0.1435145E+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 = 1152.93579537 -Hartree energ DENC = -2943.38383171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47460838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00865853 eigenvalues EBANDS = -271.22678742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.51594408 eV energy without entropy = 371.52460261 energy(sigma->0) = 371.51883025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3669919E+03 (-0.3549945E+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 = 1152.93579537 -Hartree energ DENC = -2943.38383171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47460838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00414752 eigenvalues EBANDS = -638.23151498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.52402257 eV energy without entropy = 4.51987505 energy(sigma->0) = 4.52264007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1003838E+03 (-0.1000427E+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 = 1152.93579537 -Hartree energ DENC = -2943.38383171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47460838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01571242 eigenvalues EBANDS = -738.62689509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.85979264 eV energy without entropy = -95.87550505 energy(sigma->0) = -95.86503011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4638777E+01 (-0.4626172E+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 = 1152.93579537 -Hartree energ DENC = -2943.38383171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47460838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02170702 eigenvalues EBANDS = -743.27166646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.49856941 eV energy without entropy = -100.52027643 energy(sigma->0) = -100.50580508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9336870E-01 (-0.9331490E-01) number of electron 49.9999901 magnetization augmentation part 2.6968697 magnetization Broyden mixing: rms(total) = 0.22642E+01 rms(broyden)= 0.22633E+01 rms(prec ) = 0.27649E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -2943.38383171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47460838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02136296 eigenvalues EBANDS = -743.36469110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.59193811 eV energy without entropy = -100.61330107 energy(sigma->0) = -100.59905910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8586705E+01 (-0.3060088E+01) number of electron 49.9999914 magnetization augmentation part 2.1323488 magnetization Broyden mixing: rms(total) = 0.11840E+01 rms(broyden)= 0.11836E+01 rms(prec ) = 0.13154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 1.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3045.18301305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.20409307 PAW double counting = 3150.33351324 -3088.71245563 entropy T*S EENTRO = 0.01999171 eigenvalues EBANDS = -638.23830864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.00523273 eV energy without entropy = -92.02522444 energy(sigma->0) = -92.01189663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8327734E+00 (-0.1760781E+00) number of electron 49.9999914 magnetization augmentation part 2.0413556 magnetization Broyden mixing: rms(total) = 0.48035E+00 rms(broyden)= 0.48028E+00 rms(prec ) = 0.58517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.1253 1.4168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3072.34206941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35028272 PAW double counting = 4862.42328005 -4800.93158306 entropy T*S EENTRO = 0.01741675 eigenvalues EBANDS = -612.26073297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17245936 eV energy without entropy = -91.18987610 energy(sigma->0) = -91.17826494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3766613E+00 (-0.5428019E-01) number of electron 49.9999914 magnetization augmentation part 2.0634442 magnetization Broyden mixing: rms(total) = 0.16626E+00 rms(broyden)= 0.16625E+00 rms(prec ) = 0.22754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.1906 1.1089 1.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3087.84388255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.58738364 PAW double counting = 5600.19580354 -5538.70684481 entropy T*S EENTRO = 0.01512446 eigenvalues EBANDS = -597.61432894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79579810 eV energy without entropy = -90.81092257 energy(sigma->0) = -90.80083959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9007915E-01 (-0.1285531E-01) number of electron 49.9999914 magnetization augmentation part 2.0645152 magnetization Broyden mixing: rms(total) = 0.42085E-01 rms(broyden)= 0.42063E-01 rms(prec ) = 0.86927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 2.3972 1.0912 1.0912 1.5901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3104.28304573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60307891 PAW double counting = 5906.66352551 -5845.23180154 entropy T*S EENTRO = 0.01449363 eigenvalues EBANDS = -582.04291630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70571896 eV energy without entropy = -90.72021258 energy(sigma->0) = -90.71055016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.1011258E-01 (-0.3865403E-02) number of electron 49.9999915 magnetization augmentation part 2.0556681 magnetization Broyden mixing: rms(total) = 0.28803E-01 rms(broyden)= 0.28793E-01 rms(prec ) = 0.54022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 2.5221 2.5221 0.9612 1.1568 1.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3113.64048709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96506864 PAW double counting = 5922.12614008 -5860.70561962 entropy T*S EENTRO = 0.01460002 eigenvalues EBANDS = -573.02625498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69560637 eV energy without entropy = -90.71020640 energy(sigma->0) = -90.70047305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4423472E-02 (-0.1053565E-02) number of electron 49.9999915 magnetization augmentation part 2.0619627 magnetization Broyden mixing: rms(total) = 0.15342E-01 rms(broyden)= 0.15333E-01 rms(prec ) = 0.30657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6003 2.6967 2.0942 1.5179 0.9730 1.1600 1.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3116.07968309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91501905 PAW double counting = 5838.74806218 -5777.28277354 entropy T*S EENTRO = 0.01467666 eigenvalues EBANDS = -570.58627767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70002985 eV energy without entropy = -90.71470650 energy(sigma->0) = -90.70492207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2364919E-02 (-0.2103625E-03) number of electron 49.9999915 magnetization augmentation part 2.0603974 magnetization Broyden mixing: rms(total) = 0.88248E-02 rms(broyden)= 0.88238E-02 rms(prec ) = 0.19688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7912 3.6640 2.5402 2.0551 1.1363 1.1363 0.9629 1.0434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3118.65112811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01079297 PAW double counting = 5862.17478660 -5800.71216245 entropy T*S EENTRO = 0.01454871 eigenvalues EBANDS = -568.11017905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70239477 eV energy without entropy = -90.71694347 energy(sigma->0) = -90.70724433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4359750E-02 (-0.2000409E-03) number of electron 49.9999915 magnetization augmentation part 2.0597674 magnetization Broyden mixing: rms(total) = 0.59692E-02 rms(broyden)= 0.59668E-02 rms(prec ) = 0.10499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 3.6172 2.3298 2.3298 0.9408 1.1189 1.1189 1.0572 1.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3120.65319014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02487217 PAW double counting = 5856.07749888 -5794.60720527 entropy T*S EENTRO = 0.01448365 eigenvalues EBANDS = -566.13416037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70675452 eV energy without entropy = -90.72123816 energy(sigma->0) = -90.71158240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2503723E-02 (-0.6040372E-04) number of electron 49.9999915 magnetization augmentation part 2.0600664 magnetization Broyden mixing: rms(total) = 0.33304E-02 rms(broyden)= 0.33282E-02 rms(prec ) = 0.67068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 5.1632 2.6156 2.3135 1.2933 0.9209 1.1265 1.1265 1.0982 1.0982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.02718221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02811920 PAW double counting = 5858.95085091 -5797.48214578 entropy T*S EENTRO = 0.01462392 eigenvalues EBANDS = -565.76447084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70925824 eV energy without entropy = -90.72388216 energy(sigma->0) = -90.71413288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2569722E-02 (-0.4567045E-04) number of electron 49.9999915 magnetization augmentation part 2.0592431 magnetization Broyden mixing: rms(total) = 0.34858E-02 rms(broyden)= 0.34841E-02 rms(prec ) = 0.51597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8743 5.8470 2.7538 2.2853 1.8334 1.1150 1.1150 0.9552 0.9552 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.48492791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03316594 PAW double counting = 5863.25329507 -5801.78752201 entropy T*S EENTRO = 0.01466417 eigenvalues EBANDS = -565.31144979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71182796 eV energy without entropy = -90.72649213 energy(sigma->0) = -90.71671602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1067041E-02 (-0.1219772E-04) number of electron 49.9999915 magnetization augmentation part 2.0594192 magnetization Broyden mixing: rms(total) = 0.15178E-02 rms(broyden)= 0.15174E-02 rms(prec ) = 0.26256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0218 6.9039 3.2310 2.5521 1.9479 1.2894 1.1553 1.1553 0.9438 0.9622 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.46765454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02657648 PAW double counting = 5861.43930349 -5799.97264158 entropy T*S EENTRO = 0.01461626 eigenvalues EBANDS = -565.32404168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71289500 eV energy without entropy = -90.72751126 energy(sigma->0) = -90.71776709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.9679946E-03 (-0.2154163E-04) number of electron 49.9999915 magnetization augmentation part 2.0598386 magnetization Broyden mixing: rms(total) = 0.19080E-02 rms(broyden)= 0.19066E-02 rms(prec ) = 0.24817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 7.0415 3.4546 2.5750 2.0809 1.4658 1.1320 1.1320 0.9338 0.9366 0.9366 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.38734342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02134336 PAW double counting = 5860.70223636 -5799.23445426 entropy T*S EENTRO = 0.01456921 eigenvalues EBANDS = -565.40116081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71386300 eV energy without entropy = -90.72843220 energy(sigma->0) = -90.71871940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1776520E-03 (-0.3021276E-05) number of electron 49.9999915 magnetization augmentation part 2.0596268 magnetization Broyden mixing: rms(total) = 0.10922E-02 rms(broyden)= 0.10920E-02 rms(prec ) = 0.14011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9607 7.2171 3.7610 2.5900 2.2568 1.6572 1.0596 1.0596 1.0990 1.0990 1.0086 1.0086 0.9254 0.7467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.39404174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02149239 PAW double counting = 5860.15876353 -5798.69122489 entropy T*S EENTRO = 0.01460678 eigenvalues EBANDS = -565.39458328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71404065 eV energy without entropy = -90.72864743 energy(sigma->0) = -90.71890957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.1078571E-03 (-0.3341167E-05) number of electron 49.9999915 magnetization augmentation part 2.0595333 magnetization Broyden mixing: rms(total) = 0.53676E-03 rms(broyden)= 0.53559E-03 rms(prec ) = 0.72532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9739 7.4667 4.1515 2.5644 2.4441 1.8055 1.1388 1.1388 1.0350 0.9912 0.9136 1.0213 1.0213 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.37370062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02059472 PAW double counting = 5859.71386339 -5798.24610271 entropy T*S EENTRO = 0.01462676 eigenvalues EBANDS = -565.41437662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71414850 eV energy without entropy = -90.72877527 energy(sigma->0) = -90.71902409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.5241811E-04 (-0.5869311E-06) number of electron 49.9999915 magnetization augmentation part 2.0595519 magnetization Broyden mixing: rms(total) = 0.26971E-03 rms(broyden)= 0.26960E-03 rms(prec ) = 0.38360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0001 7.7437 4.5159 2.6690 2.6690 1.8623 1.0613 1.0613 1.3488 1.1508 1.1508 1.0038 1.0038 0.9752 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.36123195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02042076 PAW double counting = 5859.94790809 -5798.48016762 entropy T*S EENTRO = 0.01461352 eigenvalues EBANDS = -565.42669029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71420092 eV energy without entropy = -90.72881445 energy(sigma->0) = -90.71907210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3305869E-04 (-0.7701380E-06) number of electron 49.9999915 magnetization augmentation part 2.0595534 magnetization Broyden mixing: rms(total) = 0.26595E-03 rms(broyden)= 0.26558E-03 rms(prec ) = 0.34491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.8393 4.7402 2.8552 2.5302 1.8332 1.8332 0.9889 0.9889 1.0737 1.0737 1.1477 1.1477 1.0011 1.0011 0.9129 0.8172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.36230605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02060487 PAW double counting = 5859.98164472 -5798.51386959 entropy T*S EENTRO = 0.01460049 eigenvalues EBANDS = -565.42585500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71423398 eV energy without entropy = -90.72883447 energy(sigma->0) = -90.71910081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8400453E-05 (-0.1286233E-06) number of electron 49.9999915 magnetization augmentation part 2.0595534 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.93579537 -Hartree energ DENC = -3121.36817574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02086468 PAW double counting = 5860.06314379 -5798.59537641 entropy T*S EENTRO = 0.01460586 eigenvalues EBANDS = -565.42025112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71424238 eV energy without entropy = -90.72884824 energy(sigma->0) = -90.71911100 -------------------------------------------------------------------------------------------------------- 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 -79.6746 2 -79.6606 3 -79.6673 4 -79.5988 5 -93.0978 6 -93.0719 7 -93.1625 8 -93.2589 9 -39.6857 10 -39.6557 11 -39.6051 12 -39.5817 13 -39.8048 14 -39.6466 15 -40.6534 16 -39.7061 17 -39.6491 18 -40.7722 E-fermi : -5.6686 XC(G=0): -2.5614 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3058 2.00000 2 -23.7598 2.00000 3 -23.7255 2.00000 4 -23.1656 2.00000 5 -14.2557 2.00000 6 -13.2057 2.00000 7 -12.8496 2.00000 8 -11.0867 2.00000 9 -10.6944 2.00000 10 -9.7536 2.00000 11 -9.5787 2.00000 12 -9.2796 2.00000 13 -9.1791 2.00000 14 -8.8674 2.00000 15 -8.6467 2.00000 16 -8.3973 2.00000 17 -8.1991 2.00000 18 -7.5371 2.00000 19 -7.3983 2.00000 20 -7.1621 2.00000 21 -7.0159 2.00000 22 -6.4832 2.00000 23 -6.2134 2.00080 24 -6.1067 2.00824 25 -5.8269 1.97564 26 0.1555 0.00000 27 0.2490 0.00000 28 0.4397 0.00000 29 0.6184 0.00000 30 0.8616 0.00000 31 1.3042 0.00000 32 1.3929 0.00000 33 1.4705 0.00000 34 1.5891 0.00000 35 1.6058 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3062 2.00000 2 -23.7603 2.00000 3 -23.7260 2.00000 4 -23.1661 2.00000 5 -14.2559 2.00000 6 -13.2060 2.00000 7 -12.8500 2.00000 8 -11.0873 2.00000 9 -10.6943 2.00000 10 -9.7521 2.00000 11 -9.5796 2.00000 12 -9.2827 2.00000 13 -9.1799 2.00000 14 -8.8677 2.00000 15 -8.6463 2.00000 16 -8.3976 2.00000 17 -8.1990 2.00000 18 -7.5381 2.00000 19 -7.3994 2.00000 20 -7.1632 2.00000 21 -7.0166 2.00000 22 -6.4846 2.00000 23 -6.2136 2.00080 24 -6.1063 2.00830 25 -5.8311 1.98640 26 0.2133 0.00000 27 0.3593 0.00000 28 0.4244 0.00000 29 0.7122 0.00000 30 0.7999 0.00000 31 1.0717 0.00000 32 1.4048 0.00000 33 1.4766 0.00000 34 1.5516 0.00000 35 1.6870 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-205.13914 -0.07843 0.03815 -0.44534 Local -1931.84196 -3623.41392 -444.97651 138.84693 142.16022 1011.19289 n-local 15.38283 13.99242 14.82468 0.98052 -1.13306 -0.01681 augment 7.31563 7.05770 8.09373 -0.09606 0.11781 0.54439 Kinetic 741.96017 735.27695 766.13794 -1.75549 1.46211 16.26460 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.8865614 1.0191058 -2.9905748 -1.6388360 0.4363348 0.5750621 in kB -7.8291379 1.6327882 -4.7914311 -2.6257058 0.6990858 0.9213515 external PRESSURE = -3.6625936 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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3.30452 5.77432 5.06915 0.591517 -0.139832 -0.065855 3.31729 2.17379 5.65594 -0.055183 0.199210 0.110921 6.07498 3.17094 4.56414 0.143045 -0.154335 -0.035262 2.86374 5.16809 6.55009 0.203140 -0.067820 -0.052103 4.84785 6.13271 4.46774 -0.222747 -0.195267 -0.084072 3.36806 1.04965 6.61575 -0.031902 -0.123290 0.039578 2.23935 2.03392 4.64670 -0.066443 -0.076551 -0.049039 6.57955 2.85064 3.20274 -0.000019 -0.123485 0.015634 7.11046 2.94706 5.61729 -0.084719 -0.080885 -0.068859 1.45238 5.46312 6.93517 0.060475 0.061710 -0.312726 3.78502 5.79847 7.53276 0.049289 -0.115522 0.168079 3.90345 8.12339 5.26108 -0.402765 0.490600 -0.096511 4.69163 6.58922 3.05845 -0.222711 -0.147360 0.042791 5.82828 7.07737 5.09689 -0.573347 0.105372 0.348096 3.23223 7.83156 5.03985 0.337574 0.625547 0.102185 ----------------------------------------------------------------------------------- total drift: 0.004421 -0.001907 0.008198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7142423822 eV energy without entropy= -90.7288482422 energy(sigma->0) = -90.71911100 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.977 0.005 4.218 2 1.233 2.996 0.004 4.233 3 1.235 2.978 0.005 4.217 4 1.243 2.942 0.006 4.192 5 0.673 0.959 0.309 1.942 6 0.671 0.961 0.315 1.948 7 0.672 0.956 0.301 1.929 8 0.671 0.936 0.293 1.900 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.154 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.71 1.24 26.11 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): 160.062 User time (sec): 159.282 System time (sec): 0.780 Elapsed time (sec): 160.211 Maximum memory used (kb): 891000. Average memory used (kb): N/A Minor page faults: 159272 Major page faults: 0 Voluntary context switches: 2184