Dear Wien2k users,
I wish to incorporate vdW forces in WIEN2k calculation. I have read the
following paper Computer Physics
Communicationshttp://www.sciencedirect.com/science/journal/00104655
, Volume 182, Issue
8http://www.sciencedirect.com/science/journal/00104655/182/8,
August 2011, Pages
At the moment you have to do it via xcrysden.
In WIEN2k_13 there will be a simple command which creates the required
xsf file on the fly.
On 06/10/2013 03:08 PM, Oleg Rubel wrote:
Dear Alpa,
I looked up at the README file for noloco code and quickly scanned
trough the paper. It seems that
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
Dear Hajar,
I was trying to do a supercell calculation (hydrogenated graphenewith 64
atoms) within 4×4×2.
It is unlikely to run such a job on a single processor. You need to
consider a parallel MPI version (see Sec. 5.5 of the UG).
Does 4×4×2 refer to the k-mesh? If yes, this is too dense.
dearOleg
I mention the points that I think can be benefit to solve my problem:
1. The origin cell has these lattice constant: a=b=2.53 and c=15.0 Angstrom.
2. 4×4×2 refer to the dimensions of supercell while the k-mesh is 24 k-points
in irreducible Brillouin zone (9×9×2).
3. I run lapw1
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