[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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