[Wien] plot wave function with lapw7

Hi Prof. Blaha, What's the procedure of plotting wave function with lapw7? Is it the same with plotting charge density with lapw5? I cannot find a note about this in usersguide. Thanks a lot. Best, -- next part -- An HTML attachment was scrubbed... URL:

[Wien] surface with mBJ

Hi Blaha, There is a paragraph about surface with mBJ in the usersguide. The TB-mBJ potential uses an average of Drho=rho over the unit cell. This does not make sense for surfaces or molecules. In such cases, run a similar bulk structure first, then cp case bulk.grr to case.grr and remove

[Wien] init_lapw problem of a surface structure

(already at nn, or at symmetry). Your struct file is not ok, and my guess is that you neglected some errors coming up at one of the previous steps. Am 04.01.2012 07:17, schrieb archieve mail: Dear Blaha, I have a question about the init_lapw of a surface structure. When init_lapw

[Wien] init_lapw problem of a surface structure

nn WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file . Just accet (take) the new case.struct_nn Am 04.01.2012 09:36, schrieb archieve mail: Dear Blaha, Thanks for your quick reply. In fact this struct file is generated

[Wien] init_lapw problem of a surface structure

: What means you cannot find any errors before. x nn WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file . Just accet (take) the new case.struct_nn Am 04.01.2012 09:36, schrieb archieve mail: Dear Blaha, Thanks for your quick reply

[Wien] What's the meaning of up and down in a band structure including spin-orbit interaction?

Dear Prof. Blaha, I have two question about spin-orbit calculation. As far as I know, the spin-up and spin-down states will coupling together, and the direction of spin angular moment can rotate in the three dimension space, if spin-orbit coupling is included in the DFT Hamiltonian. In a

[Wien] How to restart a relax calculation?

Dear Prof. Blaha, I want to restart a relax calculation with more k-points and large RKmax, after a converged relax calculation. However, wien stopped with error message (mini) PORT stopped. It looks like some files should be removed from the work directory. How should I do perform such a

[Wien] band structure with spin-orbital coupling

Dear Prof. Blaha, I have encountered a problem while plotting the band structure with spin-orbital coupling with command x spaghetti -p -so. The error message is: ---

[Wien] Segmentation fault

Dear Prof. Blaha, I have a curious problem doing a surface calculation. It has no problem when I doing (bulk,parallel) and (surface,serial) calculation. However lapw2 fails with Segmentation fault for (surface,parallel) calculation. Can you help me? Regards, yonghong -- next part

[Wien] parallel under sge environment

Dear prof. Marks, Thanks very much for your reply. I will try to compile the mpi version lapw0/1/2. regards, yonghong 2010/4/20 Laurence Marks L-marks at northwestern.edu If you are using mpi you probably do not need this -- talk to your sysadmin. If you have no rsh or ssh available to the