[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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