Re: [Wien] error in x lstart

to be in the rhombohedral setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html] and your hexagonal lattice constants seem fine. On 8/24/2014 11:01 AM, Minghao Zhang wrote: Hi all, *I encountered a problem while I run the initialization process for LiCoO2 structure through

[Wien] error in x lstart

?* Thanks in advance and Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu kjcarr...@ucsd.edu Group website: http://ne.ucsd.edu

Re: [Wien] error in x lstart

, 2014 at 12:01 PM, Minghao Zhang miz...@eng.ucsd.edu wrote: Hi all, *I encountered a problem while I run the initialization process for LiCoO2 structure through w2web.* *Here is my structure file:* LiCoO2 R LATTICE,NONEQUIV.ATOMS: 3166_R-3m MODE OF CALC=RELA unit=ang

[Wien] error in lapw1

0.000 0.000 1.000 Can anyone give me any clue for that error? Thanks a lot and Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell

Re: [Wien] parallel running through w2web

of the scripts at the faq page as template. On 03/17/2014 06:16 PM, Minghao Zhang wrote: Dear WIEN2K users, We are now a new user of running WIEN2K package and are struggling with how to use w2web interface to make k points and mpi parallel running on the super computer not locally. Our super computer

[Wien] parallel running through w2web

this execution type? And if I use w2web interface to direct do parallel running, do I need to create and edit a so called .machine file in the working folder? Look forward to your reply and Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California

[Wien] Mini and Optimize program

the unit cell parameters a, b, c,etc and the position of atoms will never change even after the scf running and properties calculation? Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La

[Wien] confused with the scf running

, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu kjcarr...@ucsd.edu Group website: http://ne.ucsd.edu/smeng