Dear all,
I'm trying to draw Graphene band structure.
i write this input file, but it dosnt reach answer.
what is wrong in this input file?
?
?
&CONTROL
????????????????
calculation = 'scf' ,
???????????????
restart_mode = 'from_scratch' ,
???????????????
etot_conv_thr = 1.0E-6? ,
??????????????
forc_conv_thr = 1.0D-6 ,
??????
outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',
?????? pseudo_dir =
'/home/mahdi/Desktop/Work/Graphene/Pseudo',????????
???????????????
tprnfor?? = .true.
???????????????
tstress = .true.
?? /
??? &SYSTEM
??????????????????????
ibrav = 4,
???????????????????
celldm(1) = 4.647804023,
?????????????????? ?celldm(3) = 6 ,
????????????????????????
nat = 2,
???????????????????????
ntyp = 1,
????????????????????
ecutwfc = 50 ,
????????????????????
ecutrho = 500 ,??????????????????????
????????????????
occupations = 'smearing' ,
????????????????
degauss= 0.01 ,
????????????????
smearing= 'gaussian',
?/
?&ELECTRONS
?????????????????
conv_thr = 1.D-6 ,
?/
ATOMIC_SPECIES
C??? 12.0107??? C.pbe-van_bm.UPF
ATOMIC_POSITIONS (angstrom)
C??????? 0.0???????????? 0.0????????????? 0.0???????
C??????? 1.2306????????? 0.71048725?????? 0.0???????
?
K_POINTS {automatic}
20?? 20?? 1???????
0?? 0?? 0?? ?
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht, Iran.
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