[Pw_forum] ibrav=4, what kind of it's k_point?
Rahmat Gunawan
s305igun at mail.chem.itb.ac.id
Thu Dec 7 07:35:29 CET 2006
Dear Pw_Forum
I would like to understand about k_point, I have my crystal inpit:
ibrav=4, and I run 'relax' my pw.x and give not good result.. and this is
my input
K_POINTS tpiba
9
0.000000000 0.000000000 0.000000000 1.00
0.062500000 0.036084392 0.000000000 6.00
0.125000000 0.072168784 0.000000000 6.00
0.187500000 0.108253175 0.000000000 6.00
0.250000000 0.433012702 0.000000000 6.00
0.250000000 0.433012702 0.000000000 6.00
0.312500000 0.469097094 0.000000000 12.00
0.375000000 0.505181486 0.000000000 6.00
0.312500000 0.541265877 0.000000000 6.00
It is problem for me, so would You like to give suggest for my
hydorgen-graphite system input?
I would like to thanks very much to You in this PW_Forum
Success for your research
Sincerely Yours
Rahmat Gunawan
PostGraduate Student
Dept. of Chemistry
Bandung Institute of Technology
Indonesia
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