[Wien] insufficient virtual memory

Hajar Nejati hajar.nejatipoor at yahoo.com
Mon Jun 10 20:32:25 CEST 2013


Dear Dr.Blaha and wien2k users

I was trying to do a supercell calculation (hydrogenated
graphenewith 64 atoms)
within 4×4×2. 
When I run scf, this message
appears: 
Lapw0
end
severe
(41): insufficient virtual memory
lapw1c unknown
lapw1c unknown
lapw1c unknown
(To be sure, I have searched all the previous
emails on this topic, but failed to solve my problem.)
 
I know that RKMAX should be small
and NMATMAX large (I increase NMATMAX from 10000 to 20000 and NUME to 1500). The
scf runs without error massage when I decrease RKMAX to 2, but the total energy NOT converge (when
I set RMT of H atoms to 0.6, the error remains).
Please help me.
Thanks a lot
Hajar Nejati
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