[Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

2013-06-10 Thread alpa dashora
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

Re: [Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

2013-06-10 Thread Peter Blaha
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

[Wien] insufficient virtual memory

2013-06-10 Thread Hajar Nejati
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

Re: [Wien] insufficient virtual memory

2013-06-10 Thread Oleg Rubel
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.

Re: [Wien] insufficient virtual memory

2013-06-10 Thread Hajar Nejati
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