[Wien] structure file

Dear wien users, ?? During? initialization of some calculations, the symmetry of atoms breaks and a new structure file with a larger number of inequivalent atoms appears. However, sometimes after accepting the new structure suggested by the program, the structure file shrink

[Wien] MAE

Dear users, ??? I am performing spin-orbit coupling calculations to calculate the magnetocrystalline anisotropy energy. So does it make sence to obtain two different number of k points after initialization for 001 and 100 dirction for the same k-mesh? Best regards Bothina

[Wien] MAE

, but with the same input number of k points , I got diffrent k-list ( same k mesh), the question is why? and how can I unify this list to calculate the MAE ? Thanks Bothina? --- On Thu, 9/17/09, bothina hamad both_hamad at yahoo.com wrote: From: bothina hamad both_ha...@yahoo.com Subject: [Wien

[Wien] orbital moments

Dear Wien users, ??? I am doing spin-orbit calculations, after converged calculations, I run x lapwdm -so -c -up this by changing r-index and l,s-index to 1 3 in case.indmc , However, I get the case.scfdmup? with only the XOPXXX? values, which I can not figure out what do

[Wien] MAE sum of eigenvalues

Dear Jihoon Park, ?? These SUM values are in case.scf2up case.scf2dn grep :SUM case.scf2up grep :SUM case.scf2up add them for each direction then substract the results Best wishes Bothina --- On Sat, 11/21/09, ??? firstchannel8 at gmail.com wrote: From: ???

[Wien] Compile WIEN2K_10 in parallel

Dear WIEN users, We are facing problems in parallel compilations, which makes the parallel version not working properly. The system is 3 nodes (1 head + 2x compute), running Centos5.3 x86_64, configured as a cluster. passwordless ssh for access NFS mounted /opt (where wien2k is

[Wien] parallel error

Dear Wien users, We are facing an error in parallel calculations (WIEN2k10) after lapw1. We are still testing this on our cluster, so may I kindly ask for a help in this regard. I attach the script job and the error message. Thanks in advance -- next

[Wien] Problems in parallel jobs

Dear Wien users, When running optimisation jobs under torque queuing system for anything but very small systems: Job runs for many cycles using lapw0, lapw1, lapw2 (parallel) successfully but eventually the 'mom-superior' node (that launches ) mpirun becomes non-communicating with the other

[Wien] Problems in parallel jobs

nfs load. On Wed, Jul 21, 2010 at 3:53 AM, bothina hamad both_hamad at yahoo.com wrote: Dear Wien users, When running optimisation jobs under torque queuing system for anything but very small systems: Job runs for many cycles using lapw0, lapw1, lapw2 (parallel) successfully