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 04:19:35 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 0.474 0.227 0.486- 6 1.64 5 1.65 2 0.568 0.472 0.446- 6 1.62 8 1.62 3 0.305 0.355 0.661- 7 1.64 5 1.65 4 0.331 0.576 0.508- 7 1.66 8 1.70 5 0.331 0.222 0.567- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.608 0.316 0.453- 11 1.50 12 1.50 2 1.62 1 1.64 7 0.285 0.518 0.657- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.485 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70 9 0.338 0.107 0.660- 5 1.48 10 0.225 0.207 0.465- 5 1.49 11 0.663 0.282 0.317- 6 1.50 12 0.708 0.296 0.563- 6 1.50 13 0.143 0.542 0.698- 7 1.50 14 0.374 0.583 0.757- 7 1.49 15 0.393 0.818 0.515- 18 0.76 16 0.471 0.657 0.304- 8 1.49 17 0.579 0.703 0.520- 8 1.51 18 0.328 0.780 0.509- 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) 0.474377710 0.227115800 0.485773130 0.567702830 0.472104090 0.446117320 0.304817850 0.355322220 0.660609100 0.331333720 0.576062410 0.508454270 0.331430340 0.221799360 0.567365500 0.608246080 0.315504660 0.452774770 0.285207120 0.518133780 0.657110420 0.485257490 0.612080060 0.444858900 0.338102650 0.106583230 0.659725640 0.224910290 0.206511240 0.464767550 0.662985360 0.281914680 0.317310150 0.708238650 0.295691000 0.562919800 0.142515360 0.541801430 0.697923990 0.374312310 0.583216630 0.757343280 0.392755840 0.818082040 0.515445890 0.471011210 0.657104810 0.303924080 0.579381100 0.703359330 0.519621300 0.327500020 0.780131070 0.509012950 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) 0.47437771 0.22711580 0.48577313 0.56770283 0.47210409 0.44611732 0.30481785 0.35532222 0.66060910 0.33133372 0.57606241 0.50845427 0.33143034 0.22179936 0.56736550 0.60824608 0.31550466 0.45277477 0.28520712 0.51813378 0.65711042 0.48525749 0.61208006 0.44485890 0.33810265 0.10658323 0.65972564 0.22491029 0.20651124 0.46476755 0.66298536 0.28191468 0.31731015 0.70823865 0.29569100 0.56291980 0.14251536 0.54180143 0.69792399 0.37431231 0.58321663 0.75734328 0.39275584 0.81808204 0.51544589 0.47101121 0.65710481 0.30392408 0.57938110 0.70335933 0.51962130 0.32750002 0.78013107 0.50901295 position of ions in cartesian coordinates (Angst): 4.74377710 2.27115800 4.85773130 5.67702830 4.72104090 4.46117320 3.04817850 3.55322220 6.60609100 3.31333720 5.76062410 5.08454270 3.31430340 2.21799360 5.67365500 6.08246080 3.15504660 4.52774770 2.85207120 5.18133780 6.57110420 4.85257490 6.12080060 4.44858900 3.38102650 1.06583230 6.59725640 2.24910290 2.06511240 4.64767550 6.62985360 2.81914680 3.17310150 7.08238650 2.95691000 5.62919800 1.42515360 5.41801430 6.97923990 3.74312310 5.83216630 7.57343280 3.92755840 8.18082040 5.15445890 4.71011210 6.57104810 3.03924080 5.79381100 7.03359330 5.19621300 3.27500020 7.80131070 5.09012950 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4070 (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) : 0.3709933E+03 (-0.1434458E+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 = 1140.42401767 -Hartree energ DENC = -2931.72780312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41543360 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01976082 eigenvalues EBANDS = -270.82339468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.99331064 eV energy without entropy = 371.01307146 energy(sigma->0) = 370.99989758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3675307E+03 (-0.3558241E+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 = 1140.42401767 -Hartree energ DENC = -2931.72780312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41543360 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00477046 eigenvalues EBANDS = -638.37862682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.46260978 eV energy without entropy = 3.45783932 energy(sigma->0) = 3.46101962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.9942936E+02 (-0.9909508E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -2931.72780312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41543360 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01682884 eigenvalues EBANDS = -737.82004867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.96675369 eV energy without entropy = -95.98358253 energy(sigma->0) = -95.97236330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4546323E+01 (-0.4534181E+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 = 1140.42401767 -Hartree energ DENC = -2931.72780312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41543360 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02367841 eigenvalues EBANDS = -742.37322139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.51307684 eV energy without entropy = -100.53675525 energy(sigma->0) = -100.52096964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9012573E-01 (-0.9007609E-01) number of electron 49.9999890 magnetization augmentation part 2.6974274 magnetization Broyden mixing: rms(total) = 0.22584E+01 rms(broyden)= 0.22575E+01 rms(prec ) = 0.27594E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -2931.72780312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41543360 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02339049 eigenvalues EBANDS = -742.46305920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.60320257 eV energy without entropy = -100.62659306 energy(sigma->0) = -100.61099940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8571246E+01 (-0.3071761E+01) number of electron 49.9999906 magnetization augmentation part 2.1318224 magnetization Broyden mixing: rms(total) = 0.11813E+01 rms(broyden)= 0.11810E+01 rms(prec ) = 0.13119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 1.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3033.41511757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13944883 PAW double counting = 3140.76034924 -3079.13441405 entropy T*S EENTRO = 0.02362791 eigenvalues EBANDS = -637.46501980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.03195656 eV energy without entropy = -92.05558448 energy(sigma->0) = -92.03983253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8220195E+00 (-0.1730239E+00) number of electron 49.9999907 magnetization augmentation part 2.0417625 magnetization Broyden mixing: rms(total) = 0.48010E+00 rms(broyden)= 0.48003E+00 rms(prec ) = 0.58480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 1.1226 1.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3060.19834346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.26232164 PAW double counting = 4835.30435241 -4773.80164893 entropy T*S EENTRO = 0.02074774 eigenvalues EBANDS = -611.85653532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20993705 eV energy without entropy = -91.23068479 energy(sigma->0) = -91.21685297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3742768E+00 (-0.5376351E-01) number of electron 49.9999907 magnetization augmentation part 2.0630463 magnetization Broyden mixing: rms(total) = 0.16797E+00 rms(broyden)= 0.16796E+00 rms(prec ) = 0.22886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.1887 1.1094 1.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3075.61409460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49739329 PAW double counting = 5564.60467018 -5503.10390082 entropy T*S EENTRO = 0.01757792 eigenvalues EBANDS = -597.29647514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83566030 eV energy without entropy = -90.85323821 energy(sigma->0) = -90.84151960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8975471E-01 (-0.1306731E-01) number of electron 49.9999907 magnetization augmentation part 2.0642873 magnetization Broyden mixing: rms(total) = 0.42223E-01 rms(broyden)= 0.42199E-01 rms(prec ) = 0.86673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 2.3804 1.0906 1.0906 1.5498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3091.99699359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51419766 PAW double counting = 5865.87216189 -5804.42756295 entropy T*S EENTRO = 0.01617665 eigenvalues EBANDS = -581.78305410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74590558 eV energy without entropy = -90.76208223 energy(sigma->0) = -90.75129780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.9942851E-02 (-0.3579491E-02) number of electron 49.9999907 magnetization augmentation part 2.0558409 magnetization Broyden mixing: rms(total) = 0.28085E-01 rms(broyden)= 0.28076E-01 rms(prec ) = 0.53825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6500 2.5021 2.5021 0.9507 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3100.98741948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86467291 PAW double counting = 5879.17673287 -5817.74308795 entropy T*S EENTRO = 0.01594343 eigenvalues EBANDS = -573.12197336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73596273 eV energy without entropy = -90.75190617 energy(sigma->0) = -90.74127721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4024209E-02 (-0.9064435E-03) number of electron 49.9999907 magnetization augmentation part 2.0611025 magnetization Broyden mixing: rms(total) = 0.14020E-01 rms(broyden)= 0.14013E-01 rms(prec ) = 0.29969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5890 2.6595 2.1488 1.4188 0.9761 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3103.74891208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83734001 PAW double counting = 5801.72007293 -5740.24501612 entropy T*S EENTRO = 0.01580526 eigenvalues EBANDS = -570.37844581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73998694 eV energy without entropy = -90.75579220 energy(sigma->0) = -90.74525536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2663778E-02 (-0.1826992E-03) number of electron 49.9999907 magnetization augmentation part 2.0598474 magnetization Broyden mixing: rms(total) = 0.84381E-02 rms(broyden)= 0.84371E-02 rms(prec ) = 0.19509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7695 3.5625 2.5292 2.0560 1.1292 1.1292 0.9904 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3106.21049099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92290620 PAW double counting = 5819.85051952 -5758.37601401 entropy T*S EENTRO = 0.01551761 eigenvalues EBANDS = -568.00425792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74265072 eV energy without entropy = -90.75816833 energy(sigma->0) = -90.74782326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4155412E-02 (-0.1923329E-03) number of electron 49.9999907 magnetization augmentation part 2.0602524 magnetization Broyden mixing: rms(total) = 0.66806E-02 rms(broyden)= 0.66784E-02 rms(prec ) = 0.11305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6823 3.5527 2.4558 2.1398 0.9307 1.1032 1.1032 1.0866 1.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3108.08698312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93159594 PAW double counting = 5811.64253642 -5750.15924226 entropy T*S EENTRO = 0.01533757 eigenvalues EBANDS = -566.14921955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74680613 eV energy without entropy = -90.76214370 energy(sigma->0) = -90.75191866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2686183E-02 (-0.9151695E-04) number of electron 49.9999907 magnetization augmentation part 2.0594214 magnetization Broyden mixing: rms(total) = 0.35803E-02 rms(broyden)= 0.35771E-02 rms(prec ) = 0.69499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8455 5.1147 2.6335 2.2863 1.3302 1.1221 1.1221 1.0589 1.0589 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3108.62004076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94135211 PAW double counting = 5816.97843062 -5755.49863137 entropy T*S EENTRO = 0.01558574 eigenvalues EBANDS = -565.62535753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74949232 eV energy without entropy = -90.76507806 energy(sigma->0) = -90.75468756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2318536E-02 (-0.4103899E-04) number of electron 49.9999907 magnetization augmentation part 2.0589070 magnetization Broyden mixing: rms(total) = 0.43452E-02 rms(broyden)= 0.43442E-02 rms(prec ) = 0.61314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8524 5.7347 2.7182 2.3140 1.7360 1.1044 1.1044 0.9325 0.9325 0.9739 0.9739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3109.04231027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94498471 PAW double counting = 5820.84481111 -5759.36680090 entropy T*S EENTRO = 0.01559781 eigenvalues EBANDS = -565.20726218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75181085 eV energy without entropy = -90.76740866 energy(sigma->0) = -90.75701012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1108380E-02 (-0.2625769E-04) number of electron 49.9999907 magnetization augmentation part 2.0588731 magnetization Broyden mixing: rms(total) = 0.19899E-02 rms(broyden)= 0.19884E-02 rms(prec ) = 0.30758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9790 6.7347 3.1196 2.5717 1.9641 1.1617 1.1617 1.1444 0.9811 0.8848 1.0224 1.0224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3109.06258593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94120883 PAW double counting = 5820.06309086 -5758.58490978 entropy T*S EENTRO = 0.01549224 eigenvalues EBANDS = -565.18438431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75291923 eV energy without entropy = -90.76841147 energy(sigma->0) = -90.75808331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9366745E-03 (-0.1834050E-04) number of electron 49.9999907 magnetization augmentation part 2.0596032 magnetization Broyden mixing: rms(total) = 0.15295E-02 rms(broyden)= 0.15283E-02 rms(prec ) = 0.20125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9874 7.0749 3.4884 2.5151 2.1673 1.4094 1.1520 1.1520 0.9191 1.0217 1.0217 0.9636 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3108.94460659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93272383 PAW double counting = 5817.90958787 -5756.42957731 entropy T*S EENTRO = 0.01548017 eigenvalues EBANDS = -565.29663274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75385591 eV energy without entropy = -90.76933607 energy(sigma->0) = -90.75901596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2515468E-03 (-0.1989571E-05) number of electron 49.9999907 magnetization augmentation part 2.0595402 magnetization Broyden mixing: rms(total) = 0.96413E-03 rms(broyden)= 0.96406E-03 rms(prec ) = 0.12485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0741 7.5627 4.1251 2.7219 2.4521 1.7932 1.0347 1.0347 1.1507 1.1507 1.0464 1.0464 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3108.94420393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93243143 PAW double counting = 5817.21727851 -5755.73739601 entropy T*S EENTRO = 0.01549297 eigenvalues EBANDS = -565.29687928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75410745 eV energy without entropy = -90.76960042 energy(sigma->0) = -90.75927178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.1545524E-03 (-0.3499133E-05) number of electron 49.9999907 magnetization augmentation part 2.0593063 magnetization Broyden mixing: rms(total) = 0.37644E-03 rms(broyden)= 0.37567E-03 rms(prec ) = 0.51162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9464 7.5417 4.1573 2.6910 2.4520 1.8044 1.0367 1.0367 1.1414 1.1414 1.0351 1.0351 0.9214 0.9214 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3108.93280188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93261019 PAW double counting = 5817.66596544 -5756.18610598 entropy T*S EENTRO = 0.01551964 eigenvalues EBANDS = -565.30861827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75426200 eV energy without entropy = -90.76978164 energy(sigma->0) = -90.75943522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.8079844E-05 (-0.2676516E-06) number of electron 49.9999907 magnetization augmentation part 2.0593063 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.42401767 -Hartree energ DENC = -3108.92530167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93226531 PAW double counting = 5817.67471363 -5756.19475975 entropy T*S EENTRO = 0.01551642 eigenvalues EBANDS = -565.31587289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75427008 eV energy without entropy = -90.76978651 energy(sigma->0) = -90.75944223 -------------------------------------------------------------------------------------------------------- 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 -79.6396 2 -79.6429 3 -79.6925 4 -79.6392 5 -93.1095 6 -93.0734 7 -93.1814 8 -93.3043 9 -39.6337 10 -39.6433 11 -39.5759 12 -39.5741 13 -39.7391 14 -39.6062 15 -40.6706 16 -39.8084 17 -39.6777 18 -40.8280 E-fermi : -5.6684 XC(G=0): -2.5597 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2945 2.00000 2 -23.7818 2.00000 3 -23.6929 2.00000 4 -23.1662 2.00000 5 -14.2617 2.00000 6 -13.1870 2.00000 7 -12.8476 2.00000 8 -11.0962 2.00000 9 -10.6819 2.00000 10 -9.7335 2.00000 11 -9.5719 2.00000 12 -9.2788 2.00000 13 -9.1787 2.00000 14 -8.8487 2.00000 15 -8.6387 2.00000 16 -8.4041 2.00000 17 -8.1779 2.00000 18 -7.5288 2.00000 19 -7.4432 2.00000 20 -7.1499 2.00000 21 -7.0468 2.00000 22 -6.5027 2.00000 23 -6.2146 2.00078 24 -6.0874 2.01164 25 -5.8264 1.97484 26 0.1463 0.00000 27 0.2260 0.00000 28 0.4138 0.00000 29 0.6506 0.00000 30 0.8623 0.00000 31 1.3675 0.00000 32 1.4322 0.00000 33 1.4663 0.00000 34 1.5696 0.00000 35 1.5909 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2948 2.00000 2 -23.7823 2.00000 3 -23.6934 2.00000 4 -23.1667 2.00000 5 -14.2619 2.00000 6 -13.1873 2.00000 7 -12.8480 2.00000 8 -11.0967 2.00000 9 -10.6818 2.00000 10 -9.7318 2.00000 11 -9.5730 2.00000 12 -9.2819 2.00000 13 -9.1792 2.00000 14 -8.8489 2.00000 15 -8.6382 2.00000 16 -8.4047 2.00000 17 -8.1779 2.00000 18 -7.5297 2.00000 19 -7.4445 2.00000 20 -7.1505 2.00000 21 -7.0479 2.00000 22 -6.5039 2.00000 23 -6.2152 2.00077 24 -6.0863 2.01185 25 -5.8308 1.98600 26 0.1994 0.00000 27 0.3419 0.00000 28 0.4070 0.00000 29 0.7002 0.00000 30 0.7981 0.00000 31 1.1403 0.00000 32 1.4098 0.00000 33 1.4823 0.00000 34 1.5729 0.00000 35 1.7185 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2949 2.00000 2 -23.7823 2.00000 3 -23.6934 2.00000 4 -23.1666 2.00000 5 -14.2604 2.00000 6 -13.1885 2.00000 7 -12.8527 2.00000 8 -11.0850 2.00000 9 -10.6637 2.00000 10 -9.7961 2.00000 11 -9.5705 2.00000 12 -9.2792 2.00000 13 -9.1866 2.00000 14 -8.8224 2.00000 15 -8.6361 2.00000 16 -8.3621 2.00000 17 -8.1993 2.00000 18 -7.5250 2.00000 19 -7.4446 2.00000 20 -7.1389 2.00000 21 -7.0474 2.00000 22 -6.5352 2.00000 23 -6.2108 2.00085 24 -6.0876 2.01160 25 -5.8316 1.98806 26 0.2487 0.00000 27 0.3359 0.00000 28 0.4408 0.00000 29 0.5555 0.00000 30 0.9343 0.00000 31 1.1931 0.00000 32 1.2719 0.00000 33 1.5626 0.00000 34 1.5949 0.00000 35 1.7232 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2948 2.00000 2 -23.7824 2.00000 3 -23.6933 2.00000 4 -23.1666 2.00000 5 -14.2620 2.00000 6 -13.1872 2.00000 7 -12.8479 2.00000 8 -11.0967 2.00000 9 -10.6823 2.00000 10 -9.7337 2.00000 11 -9.5728 2.00000 12 -9.2793 2.00000 13 -9.1793 2.00000 14 -8.8485 2.00000 15 -8.6393 2.00000 16 -8.4046 2.00000 17 -8.1786 2.00000 18 -7.5296 2.00000 19 -7.4437 2.00000 20 -7.1505 2.00000 21 -7.0467 2.00000 22 -6.5039 2.00000 23 -6.2166 2.00074 24 -6.0874 2.01163 25 -5.8279 1.97881 26 0.1946 0.00000 27 0.3077 0.00000 28 0.5456 0.00000 29 0.6302 0.00000 30 0.7732 0.00000 31 0.9016 0.00000 32 1.3714 0.00000 33 1.4960 0.00000 34 1.6939 0.00000 35 1.7155 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2948 2.00000 2 -23.7824 2.00000 3 -23.6933 2.00000 4 -23.1666 2.00000 5 -14.2604 2.00000 6 -13.1884 2.00000 7 -12.8528 2.00000 8 -11.0850 2.00000 9 -10.6630 2.00000 10 -9.7940 2.00000 11 -9.5711 2.00000 12 -9.2818 2.00000 13 -9.1868 2.00000 14 -8.8219 2.00000 15 -8.6353 2.00000 16 -8.3622 2.00000 17 -8.1986 2.00000 18 -7.5251 2.00000 19 -7.4452 2.00000 20 -7.1387 2.00000 21 -7.0481 2.00000 22 -6.5353 2.00000 23 -6.2105 2.00086 24 -6.0860 2.01191 25 -5.8354 1.99695 26 0.2870 0.00000 27 0.4380 0.00000 28 0.5211 0.00000 29 0.5997 0.00000 30 0.9271 0.00000 31 1.0214 0.00000 32 1.3447 0.00000 33 1.3976 0.00000 34 1.5452 0.00000 35 1.6693 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2949 2.00000 2 -23.7823 2.00000 3 -23.6934 2.00000 4 -23.1665 2.00000 5 -14.2603 2.00000 6 -13.1884 2.00000 7 -12.8527 2.00000 8 -11.0849 2.00000 9 -10.6636 2.00000 10 -9.7960 2.00000 11 -9.5708 2.00000 12 -9.2792 2.00000 13 -9.1868 2.00000 14 -8.8216 2.00000 15 -8.6364 2.00000 16 -8.3619 2.00000 17 -8.1995 2.00000 18 -7.5250 2.00000 19 -7.4447 2.00000 20 -7.1385 2.00000 21 -7.0469 2.00000 22 -6.5355 2.00000 23 -6.2122 2.00083 24 -6.0866 2.01180 25 -5.8323 1.98957 26 0.2604 0.00000 27 0.3994 0.00000 28 0.4815 0.00000 29 0.6559 0.00000 30 0.9275 0.00000 31 1.0624 0.00000 32 1.2695 0.00000 33 1.3838 0.00000 34 1.5261 0.00000 35 1.6853 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2948 2.00000 2 -23.7823 2.00000 3 -23.6934 2.00000 4 -23.1666 2.00000 5 -14.2620 2.00000 6 -13.1872 2.00000 7 -12.8480 2.00000 8 -11.0966 2.00000 9 -10.6817 2.00000 10 -9.7316 2.00000 11 -9.5733 2.00000 12 -9.2820 2.00000 13 -9.1795 2.00000 14 -8.8482 2.00000 15 -8.6381 2.00000 16 -8.4048 2.00000 17 -8.1782 2.00000 18 -7.5296 2.00000 19 -7.4443 2.00000 20 -7.1503 2.00000 21 -7.0476 2.00000 22 -6.5038 2.00000 23 -6.2164 2.00074 24 -6.0855 2.01203 25 -5.8315 1.98773 26 0.1818 0.00000 27 0.3526 0.00000 28 0.5416 0.00000 29 0.8040 0.00000 30 0.8935 0.00000 31 0.9875 0.00000 32 1.2173 0.00000 33 1.3870 0.00000 34 1.5703 0.00000 35 1.6920 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2944 2.00000 2 -23.7819 2.00000 3 -23.6930 2.00000 4 -23.1662 2.00000 5 -14.2602 2.00000 6 -13.1882 2.00000 7 -12.8526 2.00000 8 -11.0845 2.00000 9 -10.6628 2.00000 10 -9.7938 2.00000 11 -9.5711 2.00000 12 -9.2816 2.00000 13 -9.1868 2.00000 14 -8.8208 2.00000 15 -8.6349 2.00000 16 -8.3618 2.00000 17 -8.1985 2.00000 18 -7.5244 2.00000 19 -7.4447 2.00000 20 -7.1377 2.00000 21 -7.0472 2.00000 22 -6.5345 2.00000 23 -6.2114 2.00084 24 -6.0845 2.01222 25 -5.8354 1.99695 26 0.2549 0.00000 27 0.4332 0.00000 28 0.5920 0.00000 29 0.7012 0.00000 30 1.0530 0.00000 31 1.1596 0.00000 32 1.2355 0.00000 33 1.3232 0.00000 34 1.4150 0.00000 35 1.7131 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.672 -16.752 -0.039 -0.022 0.002 0.049 0.028 -0.003 -16.752 20.555 0.050 0.029 -0.003 -0.063 -0.036 0.003 -0.039 0.050 -10.238 0.009 -0.042 12.645 -0.012 0.056 -0.022 0.029 0.009 -10.235 0.056 -0.012 12.640 -0.075 0.002 -0.003 -0.042 0.056 -10.341 0.056 -0.075 12.783 0.049 -0.063 12.645 -0.012 0.056 -15.537 0.016 -0.075 0.028 -0.036 -0.012 12.640 -0.075 0.016 -15.530 0.101 -0.003 0.003 0.056 -0.075 12.783 -0.075 0.101 -15.722 total augmentation occupancy for first ion, spin component: 1 3.015 0.576 0.141 0.077 -0.009 0.057 0.031 -0.004 0.576 0.141 0.128 0.073 -0.008 0.026 0.015 -0.002 0.141 0.128 2.275 -0.030 0.090 0.281 -0.014 0.058 0.077 0.073 -0.030 2.276 -0.103 -0.014 0.278 -0.076 -0.009 -0.008 0.090 -0.103 2.476 0.058 -0.076 0.422 0.057 0.026 0.281 -0.014 0.058 0.039 -0.004 0.016 0.031 0.015 -0.014 0.278 -0.076 -0.004 0.039 -0.021 -0.004 -0.002 0.058 -0.076 0.422 0.016 -0.021 0.080 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 315.67293 1285.43568 -460.68672 -89.89150 -86.49981 -647.50162 Hartree 974.51669 1719.76560 414.64741 -63.92404 -62.44142 -428.64723 E(xc) -204.34523 -203.86401 -205.02643 -0.06186 0.01656 -0.50916 Local -1862.87800 -3563.49197 -548.54206 153.30917 148.09417 1058.31532 n-local 14.36345 13.71850 15.44222 0.52832 -0.72069 -0.13873 augment 7.38047 7.09229 8.03573 -0.02171 0.08616 0.65489 Kinetic 742.44964 735.28740 764.01386 -1.68763 1.44637 19.02612 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.3069936 1.4765512 -4.5829311 -1.7492531 -0.0186594 1.1995935 in kB -8.5027448 2.3656968 -7.3426683 -2.8026137 -0.0298956 1.9219615 external PRESSURE = -4.4932388 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.430E+02 0.192E+03 0.714E+02 0.438E+02 -.208E+03 -.806E+02 -.955E+00 0.160E+02 0.923E+01 -.838E-03 -.575E-03 0.381E-03 -.169E+03 -.602E+02 0.760E+02 0.177E+03 0.641E+02 -.773E+02 -.839E+01 -.384E+01 0.118E+01 0.673E-03 -.146E-03 -.203E-03 0.994E+02 0.692E+02 -.186E+03 -.101E+03 -.758E+02 0.205E+03 0.163E+01 0.624E+01 -.189E+02 0.206E-03 -.115E-03 0.693E-03 0.147E+03 -.119E+03 0.809E+02 -.164E+03 0.123E+03 -.980E+02 0.175E+02 -.385E+01 0.171E+02 -.176E-02 -.984E-03 -.104E-03 0.106E+03 0.147E+03 -.106E+02 -.108E+03 -.150E+03 0.104E+02 0.226E+01 0.330E+01 0.182E+00 -.987E-03 0.442E-03 0.105E-02 -.177E+03 0.825E+02 0.460E+02 0.179E+03 -.825E+02 -.464E+02 -.205E+01 -.231E+00 0.335E+00 0.493E-03 0.180E-02 -.336E-03 0.991E+02 -.940E+02 -.139E+03 -.988E+02 0.954E+02 0.142E+03 -.254E+00 -.133E+01 -.321E+01 -.673E-04 -.572E-03 0.324E-04 -.548E+02 -.160E+03 0.739E+02 0.592E+02 0.161E+03 -.764E+02 -.478E+01 -.122E+01 0.282E+01 0.592E-03 -.795E-03 -.704E-04 0.748E+01 0.415E+02 -.310E+02 -.738E+01 -.442E+02 0.331E+02 -.166E+00 0.252E+01 -.203E+01 -.529E-04 -.264E-03 0.165E-03 0.422E+02 0.202E+02 0.302E+02 -.446E+02 -.205E+02 -.324E+02 0.226E+01 0.344E+00 0.221E+01 -.118E-03 -.178E-04 -.475E-04 -.297E+02 0.174E+02 0.439E+02 0.308E+02 -.182E+02 -.465E+02 -.114E+01 0.637E+00 0.284E+01 0.162E-03 -.101E-04 -.322E-03 -.440E+02 0.134E+02 -.278E+02 0.460E+02 -.138E+02 0.299E+02 -.206E+01 0.399E+00 -.229E+01 0.194E-03 0.773E-04 0.214E-03 0.468E+02 -.151E+02 -.231E+02 -.495E+02 0.157E+02 0.235E+02 0.293E+01 -.430E+00 -.940E+00 -.168E-03 0.241E-04 0.160E-03 -.146E+02 -.261E+02 -.477E+02 0.165E+02 0.274E+02 0.499E+02 -.186E+01 -.139E+01 -.212E+01 0.826E-04 0.175E-03 0.177E-03 -.132E+02 -.354E+02 -.302E+01 0.172E+02 0.385E+02 0.353E+01 -.422E+01 -.260E+01 -.510E+00 0.142E-03 0.253E-03 0.918E-04 -.159E+01 -.251E+02 0.499E+02 0.109E+01 0.262E+02 -.529E+02 0.245E+00 -.947E+00 0.306E+01 0.666E-04 0.141E-03 -.340E-03 -.356E+02 -.371E+02 -.150E+02 0.370E+02 0.388E+02 0.165E+02 -.201E+01 -.179E+01 -.146E+01 0.117E-03 0.179E-03 0.118E-03 0.302E+02 -.252E+02 0.298E+01 -.345E+02 0.233E+02 -.338E+01 0.442E+01 0.249E+01 0.365E+00 -.131E-03 0.527E-04 0.775E-04 ----------------------------------------------------------------------------------------------- -.339E+01 -.143E+02 -.791E+01 -.284E-13 0.284E-13 -.933E-14 0.339E+01 0.143E+02 0.791E+01 -.140E-02 -.333E-03 0.174E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74378 2.27116 4.85773 -0.076170 -0.107744 0.035658 5.67703 4.72104 4.46117 0.242376 0.070539 -0.043285 3.04818 3.55322 6.60609 0.131151 -0.307624 -0.159459 3.31334 5.76062 5.08454 0.568559 -0.098846 -0.066821 3.31430 2.21799 5.67366 0.135484 -0.003204 -0.006093 6.08246 3.15505 4.52775 0.230531 -0.176313 -0.093702 2.85207 5.18134 6.57110 0.090960 0.033855 0.159332 4.85257 6.12080 4.44859 -0.322834 -0.263620 0.264202 3.38103 1.06583 6.59726 -0.063186 -0.105865 0.089726 2.24910 2.06511 4.64768 -0.082166 0.047734 0.039798 6.62985 2.81915 3.17310 -0.080385 -0.202575 0.245349 7.08239 2.95691 5.62920 -0.088587 -0.011133 -0.186700 1.42515 5.41801 6.97924 0.189969 0.171972 -0.470451 3.74312 5.83217 7.57343 0.045389 -0.096115 0.064161 3.92756 8.18082 5.15446 -0.220181 0.492033 0.003469 4.71011 6.57105 3.03924 -0.255165 0.078033 0.103275 5.79381 7.03359 5.19621 -0.564073 -0.061239 0.055454 3.27500 7.80131 5.09013 0.118327 0.540111 -0.033914 ----------------------------------------------------------------------------------- total drift: -0.002808 -0.024569 0.000475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7542700845 eV energy without entropy= -90.7697865089 energy(sigma->0) = -90.75944223 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.217 2 1.232 3.003 0.004 4.239 3 1.237 2.971 0.005 4.213 4 1.242 2.940 0.006 4.188 5 0.672 0.953 0.303 1.928 6 0.671 0.960 0.319 1.949 7 0.672 0.952 0.299 1.923 8 0.671 0.931 0.290 1.893 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.151 12 0.151 0.001 0.000 0.151 13 0.150 0.001 0.000 0.150 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.152 17 0.149 0.001 0.000 0.150 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.69 1.23 26.08 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.654 User time (sec): 148.914 System time (sec): 0.740 Elapsed time (sec): 149.827 Maximum memory used (kb): 889008. Average memory used (kb): N/A Minor page faults: 121987 Major page faults: 0 Voluntary context switches: 2716