Commit 7389f941 authored by spiasko's avatar spiasko
Browse files

ex11 gelöst

parent f88897db
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch' ! 'restart' needs a cleanly stopped calculation in 'outdir'
wf_collect = .true. ! store wfns in 'outdir'/'prefix'.save
outdir = './' ! in outdir folder 'prefix'.save is created, where all calc results are saved
prefix = '7agnr_2uc' ! prepended to input/output filenames
pseudo_dir = '../pseudo' ! folder needs to include all files referenced in section ATOMIC_SPECIES
/
&SYSTEM
ibrav = 8 ! Simple lattice type with vectors (a, 0, 0), (0, b, 0), (0, 0, c)
a = 8.59975208056
b = 20
c = 15
nat = 36 ! number of atoms in the unit cell
ntyp = 2 ! number of types of atoms in the unit cell
ecutwfc = 30.0 ! kinetic energy cutoff (Ry) for wavefunctions
ecutrho = 240.0 ! ecut for charge density (norm-conserving 4*ecutwfc, for ultrasoft 8*ecutwfc) (corresponds to CP2K CUTOFF and determines the real accuracy)
occupations = 'smearing' ! 'smearing' for metals, 'fixed' for bad-gap materials
degauss=0.001
/
&ELECTRONS
electron_maxstep = 50 ! maximum number of iterations in a scf step (default: 100)
conv_thr = 1.0e-8 ! SCF calculation convergence threshold (estimated energy error < conv_thr)
mixing_beta = 0.25 ! mixing factor for SCF (default 0.7)
/
ATOMIC_SPECIES
C 12.01070 C_pbe_v1.2.uspp.F.UPF ! Mass and pseudopotential for each element (uspp = ultrasoft pp, hgh=gth=geodecker-teter-hutter)
H 1.007940 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
C 0.75378683 0.95835735 7.50000000
C 2.12425027 0.95835735 7.50000000
C 0.00933900 2.16406303 7.50000000
C 0.72126252 3.39344827 7.50000000
C 2.15677458 3.39344827 7.50000000
C 2.86869810 2.16406303 7.50000000
C 2.87803710 4.62982323 7.50000000
C 2.15677458 5.86619819 7.50000000
C 0.72126252 5.86619819 7.50000000
C -0.00000000 4.62982323 7.50000000
C 0.00933900 7.09558343 7.50000000
C 0.75378683 8.30128911 7.50000000
C 2.12425027 8.30128911 7.50000000
C 2.86869810 7.09558343 7.50000000
H 0.23968726 9.25964646 7.50000000
H 2.63834984 9.25964646 7.50000000
H 0.23968726 0.00000000 7.50000000
H 2.63834984 0.00000000 7.50000000
C 5.05366287 0.95835735 7.50000000
C 6.42412631 0.95835735 7.50000000
C 4.30921504 2.16406303 7.50000000
C 5.02113856 3.39344827 7.50000000
C 6.45665062 3.39344827 7.50000000
C 7.16857414 2.16406303 7.50000000
C 7.17791314 4.62982323 7.50000000
C 6.45665062 5.86619819 7.50000000
C 5.02113856 5.86619819 7.50000000
C 4.29987604 4.62982323 7.50000000
C 4.30921504 7.09558343 7.50000000
C 5.05366287 8.30128911 7.50000000
C 6.42412631 8.30128911 7.50000000
C 7.16857414 7.09558343 7.50000000
H 4.53956330 9.25964646 7.50000000
H 6.93822588 9.25964646 7.50000000
H 4.53956330 0.00000000 7.50000000
H 6.93822588 0.00000000 7.50000000
K_POINTS automatic
10 1 1 0 0 0 ! k-points in (x, y, z) directions and shift in (x, y, z)
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