[Pw_forum] graphene with Li input problem
yelena
yelena at ipb.ac.rs
Fri Jun 14 16:55:29 CEST 2013
Hello!
Can anyone please help me with confusion I'm having...
I'm trying to make graphene with adatoms, to recreate results from one
of papers, where calculation had been done using quantum espresso.
http://arxiv.org/pdf/1105.3736v1.pdf (I started similar topic few weeks
ago, since then I read literature and tried again)
So I have graphene and Li adatoms and I'm trying to make input for it.
So here's my input
&CONTROL
prefix='gradat',
calculation='scf',
restart_mode='from_scratch',
outdir = '/home/ipb167/Desktop/espresso/gradat' ,
pseudo_dir = '/home/ipb167/Desktop/espresso/pseudo' ,
/
&SYSTEM
ibrav= 0, celldm(1) = 4.66, nat=7, ntyp= 2,
ecutwfc = 65.D0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01,
/
&ELECTRONS
conv_thr=1.D-12,
diagonalization='david',
mixing_mode='plain'
/
ATOMIC_SPECIES {alat}
C 12.0107 C.pz-vbc.UPF
Li 6.941 Li.pz-n-vbc.UPF
CELL_PARAMETERS (alat=4.66000000){hexagonal}
0.999984012 0.000000000 0.000000000
-0.499992006 0.866011558 0.000000000
0.000000000 0.000000000 12.188495864
ATOMIC_POSITIONS (crystal)
C 0.333333000 -0.000000730 -0.024511570
C 0.666665270 -0.000000730 -0.024511570
C 0.000000730 0.333333730 -0.024511570
C 0.000000730 0.666666000 -0.024511570
C 0.333333000 0.333333730 -0.024511570
C 0.666665270 0.666666000 -0.024511570
Li 0.333333000 0.666666000 0.197069420
K_POINTS automatic
32 32 1 0 0 0
(I relaxed structure and used those values before relax it was:
ATOMIC_POSITIONS crystal
C 0.333333 0.000000 0.000000
C 0.666666 0.000000 0.000000
C 0.000000 0.333333 0.000000
C 0.000000 0.666666 0.000000
C 0.333333 0.333333 0.000000
C 0.666666 0.666666 0.000000
C 0.333333 1.000000 0.000000
C 0.666666 1.000000 0.000000
C 1.000000 0.333333 0.000000
C 1.000000 0.666666 0.000000
Li 0.333333 0.666666 0.050000)
But when i use this input in xcrysden to visualize i see all C atoms
are connected in between . So I don’t understand why all C atoms are
connected with every other C? Any suggestion is appreciated!
Jelena
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