[Wien] I donot init this structure, how I do it?

2013-11-28 Thread Tuo Cai
Dear wien2k users, The structure of Al has been not inited in wien2k. Please help me. Thanks in advance for help. Best wish! Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National Laboratory for Materials Science

[Wien] Energy is converge but charge is not good converge，why？

2013-10-06 Thread Tuo Cai
, Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, P. R. China Tel: +86-24-83978023 Email

[Wien] The coming LAPW1.ERROR

2013-07-04 Thread Tuo Cai
Best regards, Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang

[Wien] Error in Lapw0

2013-07-01 Thread Tuo Cai
'SETFF1' - IIx= 0 0 1 'SETFF1' - IFFT= 20 2 Thanks a lot! Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National

[Wien] Error in LAPW0

2013-06-30 Thread Tuo Cai
'SETFF1' - IIx= 0 0 1 'SETFF1' - IFFT= 20 2 Thanks a lot! Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National