Dear all,
i am trying to study the binding of molecular oxygen to a graphene sheet? by
means of spin-unrestricted density-functional calculations.so i need to
calculate total energy? of O2 on a graphene sheet. i write this input file, but
it dosnt reach answer.
what is wrong in this input file?
?&CONTROL
???????????????? calculation = 'relax' ,
??????????????? restart_mode = 'from_scratch' ,
????????????????? outdir='/home/mahdi/Desktop/espresso42/out/relaxgeraphen',
???????????????? pseudo_dir = '/home/mahdi/Desktop/espresso42/ps',
??????????????? tprnfor?? = .true.
??????????????? tstress = .true.
?/
?&SYSTEM
?????????????????????? ibrav = 4,
??????????????????? celldm(1) = 9.295562138 ,
??????????????????? celldm(3) = 2,
???????????????????????? nat = 10,
??????????????????????? ntyp = 2,
???????????????????? ecutwfc = 30 ,
???????????????????? ecutrho = 300 ,??????????????????????
???????????????
?/
?&ELECTRONS
????????????????? conv_thr = 1.D-6 ,
????????????????? diago_full_acc = .TRUE.,
?/
&IONS
???????????????? ion_dynamics= 'bfgs'
??????????????????? upscale? = 100.d0
?/
ATOMIC_SPECIES
C??? 12.0107??? C.lda-paw_kj.UPF
O??? 15.9994??? O.lda-paw_kj.UPF
ATOMIC_POSITIONS (angstrom)
C??????? 0.00???????????????? 0.00???????????????? 0.00??????
O??????? 0.00???????????????? 0.1????????????????? 3.00?????
C??????? 1.22975612?????????? 2.13000011?????????? 0.00?????
C??????? 1.22975612????????? -2.13000011?????????? 0.00??????
C??????? 2.45951223?????????? 0.?????????????????? 0.00??????
C??????? 0.00???????????????? 1.41999996?????????? 0.00??????
O??????? 0.00???????????????? 1.32000005?????????? 3.00??????
C??????? 1.22975612?????????? 3.54999995?????????? 0.00??????
C??????? 1.22975612????????? -0.71000004?????????? 0.00??????
C??????? 2.45951223?????????? 1.41999996?????????? 0.00???????
K_POINTS {automatic}
3 3 3?? 0? 0? 0
Mahdi Faqieh nasiri
MSC,
Guilan University,
Rasht, Iran.
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