vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:48:28 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 0.481 0.203 0.503- 5 1.64 6 1.64 2 0.569 0.450 0.434- 8 1.64 6 1.64 3 0.318 0.358 0.654- 5 1.64 7 1.64 4 0.351 0.586 0.511- 7 1.64 8 1.65 5 0.340 0.210 0.586- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.611 0.293 0.455- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.289 0.519 0.648- 14 1.48 13 1.48 3 1.64 4 1.64 8 0.496 0.596 0.433- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.341 0.112 0.698- 5 1.48 10 0.232 0.183 0.488- 5 1.48 11 0.662 0.243 0.325- 6 1.48 12 0.713 0.284 0.562- 6 1.48 13 0.142 0.541 0.652- 7 1.48 14 0.356 0.584 0.763- 7 1.48 15 0.340 0.910 0.485- 18 0.75 16 0.471 0.637 0.293- 8 1.49 17 0.589 0.691 0.500- 8 1.49 18 0.308 0.872 0.541- 15 0.75 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) 0.481250800 0.203015370 0.502754380 0.569286370 0.449589210 0.433972410 0.317985370 0.357919980 0.653749840 0.351264980 0.585970540 0.511222130 0.340127400 0.210172460 0.586406140 0.610674690 0.292646340 0.455347530 0.288910980 0.519472370 0.647916210 0.496185330 0.595998710 0.432960370 0.340879600 0.112392090 0.697664840 0.232344070 0.182940400 0.488210210 0.661575000 0.243406760 0.325115220 0.713122790 0.283702790 0.562275040 0.142231630 0.540978320 0.652393180 0.356256380 0.584031650 0.762933040 0.340207260 0.910163030 0.484795720 0.470705990 0.637145630 0.292519450 0.588927950 0.691259500 0.500033800 0.308149140 0.871712760 0.540788190 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) 0.48125080 0.20301537 0.50275438 0.56928637 0.44958921 0.43397241 0.31798537 0.35791998 0.65374984 0.35126498 0.58597054 0.51122213 0.34012740 0.21017246 0.58640614 0.61067469 0.29264634 0.45534753 0.28891098 0.51947237 0.64791621 0.49618533 0.59599871 0.43296037 0.34087960 0.11239209 0.69766484 0.23234407 0.18294040 0.48821021 0.66157500 0.24340676 0.32511522 0.71312279 0.28370279 0.56227504 0.14223163 0.54097832 0.65239318 0.35625638 0.58403165 0.76293304 0.34020726 0.91016303 0.48479572 0.47070599 0.63714563 0.29251945 0.58892795 0.69125950 0.50003380 0.30814914 0.87171276 0.54078819 position of ions in cartesian coordinates (Angst): 4.81250800 2.03015370 5.02754380 5.69286370 4.49589210 4.33972410 3.17985370 3.57919980 6.53749840 3.51264980 5.85970540 5.11222130 3.40127400 2.10172460 5.86406140 6.10674690 2.92646340 4.55347530 2.88910980 5.19472370 6.47916210 4.96185330 5.95998710 4.32960370 3.40879600 1.12392090 6.97664840 2.32344070 1.82940400 4.88210210 6.61575000 2.43406760 3.25115220 7.13122790 2.83702790 5.62275040 1.42231630 5.40978320 6.52393180 3.56256380 5.84031650 7.62933040 3.40207260 9.10163030 4.84795720 4.70705990 6.37145630 2.92519450 5.88927950 6.91259500 5.00033800 3.08149140 8.71712760 5.40788190 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3758203E+03 (-0.1428867E+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 = 1095.82731918 -Hartree energ DENC = -2886.00653965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15127700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00984930 eigenvalues EBANDS = -266.88645820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.82026562 eV energy without entropy = 375.81041632 energy(sigma->0) = 375.81698252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3707912E+03 (-0.3594186E+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 = 1095.82731918 -Hartree energ DENC = -2886.00653965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15127700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00518316 eigenvalues EBANDS = -637.67296493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.02909275 eV energy without entropy = 5.02390959 energy(sigma->0) = 5.02736503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1014153E+03 (-0.1011000E+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 = 1095.82731918 -Hartree energ DENC = -2886.00653965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15127700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01364616 eigenvalues EBANDS = -739.09676981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.38624912 eV energy without entropy = -96.39989529 energy(sigma->0) = -96.39079784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4855803E+01 (-0.4844471E+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 = 1095.82731918 -Hartree energ DENC = -2886.00653965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15127700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01589968 eigenvalues EBANDS = -743.95482671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24205250 eV energy without entropy = -101.25795218 energy(sigma->0) = -101.24735239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9683319E-01 (-0.9679517E-01) number of electron 50.0000047 magnetization augmentation part 2.7072767 magnetization Broyden mixing: rms(total) = 0.22801E+01 rms(broyden)= 0.22792E+01 rms(prec ) = 0.27829E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -2886.00653965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15127700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01568202 eigenvalues EBANDS = -744.05144223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33888569 eV energy without entropy = -101.35456771 energy(sigma->0) = -101.34411303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8704306E+01 (-0.3101331E+01) number of electron 50.0000042 magnetization augmentation part 2.1417075 magnetization Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01 rms(prec ) = 0.13255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 1.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -2988.29721693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99164539 PAW double counting = 3169.37380237 -3107.78054567 entropy T*S EENTRO = 0.01769921 eigenvalues EBANDS = -638.40243443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63457967 eV energy without entropy = -92.65227889 energy(sigma->0) = -92.64047941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8823413E+00 (-0.1708259E+00) number of electron 50.0000042 magnetization augmentation part 2.0547990 magnetization Broyden mixing: rms(total) = 0.47947E+00 rms(broyden)= 0.47940E+00 rms(prec ) = 0.58360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.1132 1.4484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3015.23978435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20202550 PAW double counting = 4908.44268493 -4846.99030007 entropy T*S EENTRO = 0.01533816 eigenvalues EBANDS = -612.64467291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75223836 eV energy without entropy = -91.76757652 energy(sigma->0) = -91.75735108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3802016E+00 (-0.5428324E-01) number of electron 50.0000042 magnetization augmentation part 2.0733674 magnetization Broyden mixing: rms(total) = 0.16172E+00 rms(broyden)= 0.16171E+00 rms(prec ) = 0.22149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.1923 1.1142 1.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3031.10073897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51416028 PAW double counting = 5688.68013531 -5627.24511115 entropy T*S EENTRO = 0.01376275 eigenvalues EBANDS = -597.69671538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37203679 eV energy without entropy = -91.38579953 energy(sigma->0) = -91.37662437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8403403E-01 (-0.1279309E-01) number of electron 50.0000042 magnetization augmentation part 2.0751245 magnetization Broyden mixing: rms(total) = 0.42345E-01 rms(broyden)= 0.42325E-01 rms(prec ) = 0.86378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 2.4548 1.0954 1.0954 1.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3046.93091418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51322394 PAW double counting = 5987.23585527 -5925.85666873 entropy T*S EENTRO = 0.01367211 eigenvalues EBANDS = -582.72564153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28800275 eV energy without entropy = -91.30167486 energy(sigma->0) = -91.29256012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9747771E-02 (-0.4399923E-02) number of electron 50.0000042 magnetization augmentation part 2.0652298 magnetization Broyden mixing: rms(total) = 0.29700E-01 rms(broyden)= 0.29689E-01 rms(prec ) = 0.53066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 2.5095 2.5095 0.9566 1.1650 1.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3057.12008958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90752455 PAW double counting = 6000.39439291 -5939.02794262 entropy T*S EENTRO = 0.01399986 eigenvalues EBANDS = -572.90861047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27825498 eV energy without entropy = -91.29225485 energy(sigma->0) = -91.28292160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4972699E-02 (-0.1312247E-02) number of electron 50.0000042 magnetization augmentation part 2.0724485 magnetization Broyden mixing: rms(total) = 0.15590E-01 rms(broyden)= 0.15582E-01 rms(prec ) = 0.30533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6979 2.8700 2.0404 2.0404 0.9433 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3058.43758584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80544977 PAW double counting = 5913.06384092 -5851.64892367 entropy T*S EENTRO = 0.01399734 eigenvalues EBANDS = -571.54247658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28322768 eV energy without entropy = -91.29722502 energy(sigma->0) = -91.28789346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3166488E-02 (-0.3030492E-03) number of electron 50.0000042 magnetization augmentation part 2.0724823 magnetization Broyden mixing: rms(total) = 0.10989E-01 rms(broyden)= 0.10988E-01 rms(prec ) = 0.18918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8537 3.9369 2.5349 2.1664 1.1718 1.1718 0.9364 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3061.60159349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91480123 PAW double counting = 5939.20751927 -5877.79059357 entropy T*S EENTRO = 0.01397909 eigenvalues EBANDS = -568.49297707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28639417 eV energy without entropy = -91.30037326 energy(sigma->0) = -91.29105386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.3974743E-02 (-0.2487643E-03) number of electron 50.0000042 magnetization augmentation part 2.0688459 magnetization Broyden mixing: rms(total) = 0.55488E-02 rms(broyden)= 0.55434E-02 rms(prec ) = 0.93659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 4.3093 2.4626 2.2492 1.3807 0.9530 1.0826 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.46384239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94198137 PAW double counting = 5942.58411089 -5881.17090328 entropy T*S EENTRO = 0.01405046 eigenvalues EBANDS = -566.65823634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29036891 eV energy without entropy = -91.30441937 energy(sigma->0) = -91.29505240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3412650E-02 (-0.9637858E-04) number of electron 50.0000042 magnetization augmentation part 2.0708087 magnetization Broyden mixing: rms(total) = 0.31334E-02 rms(broyden)= 0.31308E-02 rms(prec ) = 0.53138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9992 5.8677 2.7267 2.3712 1.8736 1.1262 1.1262 0.9216 0.9900 0.9900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.53990002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92217231 PAW double counting = 5939.90319162 -5878.48627248 entropy T*S EENTRO = 0.01408751 eigenvalues EBANDS = -566.56953088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29378156 eV energy without entropy = -91.30786907 energy(sigma->0) = -91.29847740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1491970E-02 (-0.2036626E-04) number of electron 50.0000042 magnetization augmentation part 2.0702948 magnetization Broyden mixing: rms(total) = 0.20785E-02 rms(broyden)= 0.20778E-02 rms(prec ) = 0.33871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 6.1536 2.7703 2.1305 2.1305 1.1467 1.1467 0.9414 0.9414 1.0137 1.0137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.80842332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92858850 PAW double counting = 5943.17030044 -5881.75626636 entropy T*S EENTRO = 0.01409360 eigenvalues EBANDS = -566.30603677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29527353 eV energy without entropy = -91.30936713 energy(sigma->0) = -91.29997140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8043165E-03 (-0.1376107E-04) number of electron 50.0000042 magnetization augmentation part 2.0702212 magnetization Broyden mixing: rms(total) = 0.10813E-02 rms(broyden)= 0.10799E-02 rms(prec ) = 0.19795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0308 6.9319 3.2949 2.5263 2.0560 1.3036 1.1590 1.1590 0.9398 0.9398 1.0142 1.0142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.73291014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92224377 PAW double counting = 5940.41302233 -5878.99764994 entropy T*S EENTRO = 0.01406561 eigenvalues EBANDS = -566.37731985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29607785 eV energy without entropy = -91.31014346 energy(sigma->0) = -91.30076638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.6093795E-03 (-0.5861971E-05) number of electron 50.0000042 magnetization augmentation part 2.0700847 magnetization Broyden mixing: rms(total) = 0.12311E-02 rms(broyden)= 0.12309E-02 rms(prec ) = 0.16315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0054 7.1831 3.5617 2.5833 1.9375 1.9375 1.1504 1.1504 0.9212 0.9212 0.9478 0.9478 0.8225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.76481329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92404910 PAW double counting = 5941.69186419 -5880.27685259 entropy T*S EENTRO = 0.01406645 eigenvalues EBANDS = -566.34747147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29668723 eV energy without entropy = -91.31075368 energy(sigma->0) = -91.30137604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1440829E-03 (-0.1002750E-05) number of electron 50.0000042 magnetization augmentation part 2.0700533 magnetization Broyden mixing: rms(total) = 0.72504E-03 rms(broyden)= 0.72499E-03 rms(prec ) = 0.98136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1203 7.5511 4.3882 2.6144 2.6144 1.8958 1.0713 1.0713 1.1652 1.1652 1.1672 0.9441 0.9577 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.74934535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92350122 PAW double counting = 5940.66421882 -5879.24907835 entropy T*S EENTRO = 0.01407238 eigenvalues EBANDS = -566.36267040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29683131 eV energy without entropy = -91.31090369 energy(sigma->0) = -91.30152210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1446830E-03 (-0.3841757E-05) number of electron 50.0000042 magnetization augmentation part 2.0700761 magnetization Broyden mixing: rms(total) = 0.54190E-03 rms(broyden)= 0.54096E-03 rms(prec ) = 0.70042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0326 7.5719 4.4881 2.5924 2.5924 1.8877 1.0729 1.0729 1.1613 1.1613 1.2734 0.9265 0.9625 0.9625 0.7309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.71417241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92178813 PAW double counting = 5939.25621783 -5877.84097453 entropy T*S EENTRO = 0.01408261 eigenvalues EBANDS = -566.39638800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29697599 eV energy without entropy = -91.31105860 energy(sigma->0) = -91.30167020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.9319500E-05 (-0.2831338E-06) number of electron 50.0000042 magnetization augmentation part 2.0700761 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.82731918 -Hartree energ DENC = -3063.72172186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92219193 PAW double counting = 5939.61493336 -5878.19979651 entropy T*S EENTRO = 0.01407784 eigenvalues EBANDS = -566.38914044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29698531 eV energy without entropy = -91.31106316 energy(sigma->0) = -91.30167793 -------------------------------------------------------------------------------------------------------- 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 -79.6798 2 -79.7008 3 -79.7160 4 -79.7115 5 -93.0956 6 -93.1283 7 -93.1396 8 -93.1573 9 -39.6712 10 -39.5952 11 -39.6869 12 -39.6245 13 -39.7463 14 -39.6553 15 -40.4604 16 -39.6855 17 -39.6441 18 -40.4658 E-fermi : -5.6559 XC(G=0): -2.5777 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3158 2.00000 2 -23.8041 2.00000 3 -23.7527 2.00000 4 -23.2322 2.00000 5 -14.3255 2.00000 6 -13.2305 2.00000 7 -12.9527 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0.5000 band No. band energies occupation 1 -24.3163 2.00000 2 -23.8046 2.00000 3 -23.7532 2.00000 4 -23.2326 2.00000 5 -14.3256 2.00000 6 -13.2308 2.00000 7 -12.9530 2.00000 8 -11.0984 2.00000 9 -10.2869 2.00000 10 -9.5699 2.00000 11 -9.2702 2.00000 12 -9.2139 2.00000 13 -9.2078 2.00000 14 -9.0684 2.00000 15 -8.7296 2.00000 16 -8.6390 2.00000 17 -8.2229 2.00000 18 -7.6044 2.00000 19 -7.3908 2.00000 20 -7.2575 2.00000 21 -7.0948 2.00000 22 -6.8248 2.00000 23 -6.1436 2.00304 24 -6.1345 2.00369 25 -5.8210 1.99243 26 0.2772 0.00000 27 0.4610 0.00000 28 0.5716 0.00000 29 0.6824 0.00000 30 0.7321 0.00000 31 0.8521 0.00000 32 1.3957 0.00000 33 1.5740 0.00000 34 1.6973 0.00000 35 1.8277 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3163 2.00000 2 -23.8045 2.00000 3 -23.7531 2.00000 4 -23.2326 2.00000 5 -14.3250 2.00000 6 -13.2308 2.00000 7 -12.9553 2.00000 8 -11.0962 2.00000 9 -10.2346 2.00000 10 -9.6279 2.00000 11 -9.4691 2.00000 12 -9.2156 2.00000 13 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 227.77980 1343.30975 -475.26426 -135.21907 -138.41849 -687.31664 Hartree 905.24811 1768.90434 389.58927 -90.06834 -84.50232 -444.15934 E(xc) -204.67277 -204.00815 -205.04117 -0.11196 -0.17266 -0.61432 Local -1710.55217 -3668.42594 -506.23842 221.82748 215.70001 1107.75543 n-local 15.01163 13.04874 15.52362 0.67595 0.00911 0.40708 augment 7.60119 7.04192 8.11770 0.07610 0.21945 0.76806 Kinetic 749.37624 730.12051 763.18824 2.63575 7.46493 23.48098 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6749242 -2.4757731 -2.5919565 -0.1841109 0.3000384 0.3212536 in kB -4.2857029 -3.9666275 -4.1527740 -0.2949783 0.4807147 0.5147052 external PRESSURE = -4.1350348 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.358E+01 0.640E+01 0.640E+01 -.996E-03 -.254E-03 0.445E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.81251 2.03015 5.02754 0.114336 0.021521 -0.041380 5.69286 4.49589 4.33972 0.049059 -0.023699 -0.024484 3.17985 3.57920 6.53750 0.009389 0.170276 0.079036 3.51265 5.85971 5.11222 0.057048 0.061804 -0.198448 3.40127 2.10172 5.86406 -0.104981 0.019011 -0.075087 6.10675 2.92646 4.55348 -0.053481 0.148649 0.033266 2.88911 5.19472 6.47916 0.041551 -0.140651 0.079213 4.96185 5.95999 4.32960 0.056555 -0.120667 -0.012345 3.40880 1.12392 6.97665 0.071930 -0.065101 0.021360 2.32344 1.82940 4.88210 -0.135179 -0.034857 -0.004743 6.61575 2.43407 3.25115 -0.030688 -0.148366 -0.021433 7.13123 2.83703 5.62275 0.108894 0.026965 0.035868 1.42232 5.40978 6.52393 -0.043449 0.058259 -0.119828 3.56256 5.84032 7.62933 0.039915 -0.024340 0.186899 3.40207 9.10163 4.84796 -0.006000 0.010532 -0.007432 4.70706 6.37146 2.92519 -0.077576 -0.008487 0.012194 5.88928 6.91260 5.00034 -0.108769 0.039495 0.081801 3.08149 8.71713 5.40788 0.011445 0.009657 -0.024457 ----------------------------------------------------------------------------------- total drift: -0.013389 0.011382 -0.037301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2969853133 eV energy without entropy= -91.3110631561 energy(sigma->0) = -91.30167793 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.215 2 1.230 2.990 0.004 4.224 3 1.233 2.981 0.004 4.219 4 1.238 2.968 0.005 4.212 5 0.673 0.959 0.311 1.943 6 0.671 0.956 0.310 1.938 7 0.673 0.960 0.308 1.941 8 0.671 0.954 0.307 1.931 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148.385 User time (sec): 147.634 System time (sec): 0.752 Elapsed time (sec): 148.678 Maximum memory used (kb): 881352. Average memory used (kb): N/A Minor page faults: 142525 Major page faults: 0 Voluntary context switches: 3595