[Wien] New exchange-correlation potential

2010-06-09 Thread F. Tran
Hello, In order to use the modified Becke-Johnson exchange potential you have to choose indxc=28 in case.in0 and indxc=50 in case.in0_grr. A few more things: In case.in0 you also need to replace NR2V by R2V such that the exchange-correlation potential is written in case.r2v, which will be used i

[Wien] New exchange-correlation potential

2010-06-09 Thread yhzhao
Hi, I have do all your suggested things, which given in the usersguide. However I cannot get the band gap, that is 1.64 eV for GaAs, as suggested by PRL 102, 226401 (2009). yonghong On 2010?06?09? 17:54, F. Tran wrote: > Hello, > > In order to use the modified Becke-Johnson exchange potential

[Wien] New exchange-correlation potential

2010-06-09 Thread Ricardo Faccio
Dear F. Tran What about the use of total energy for: Volume cell optimization and/or for evaluation of a particular magnetic arrangement ? Can it be used for comparative purposes? or the procedure indicates that we need to optimize everything first (forces and volume) for a particular "variation

[Wien] New exchange-correlation potential

2010-06-09 Thread yhzhao
Dear Prof. Pblaha, I have tried to calculate something using the new exchange potential with indxc=50 as suggested by the usersguide. At first I want to repeat some data given by PRL 102, 226401 (2009), for example, the band gap of GaAs. I can get a band gap of 0.7 eV for GaAs, which is much bette

[Wien] parse error

2010-06-09 Thread shamik chakrabarti
Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100609/3c9304f3/attachment.htm>

[Wien] small ambiguity in new UG

2010-06-09 Thread Stefaan Cottenier
In sec. 4.5.8 at the top of page 50, it reads: "cp case.in0 case.in0_grr and change indxc to 50" It is not clear from this sentence whether the change has to be made in case.in0 or case.in0_grr (in the latter, it turns out, as the alternative leads to an immediate crash, for luck). A more prec

[Wien] Example runs TiC, TiO2 , fccni

2010-06-09 Thread Peter Blaha
No. Markus Kaukonen schrieb: > Dear Wien2K, > > Are the example runs (TiC, TiO2, fccni) found in > http://www.wien2k.at/reg_user/wien2k_download/ > updated for WIEN2k_10 ? > > Terveisin, Markus > -- P.Blaha --

[Wien] Example runs TiC, TiO2 , fccni

2010-06-09 Thread Markus Kaukonen
Dear Wien2K, Are the example runs (TiC, TiO2, fccni) found in http://www.wien2k.at/reg_user/wien2k_download/ updated for WIEN2k_10 ? Terveisin, Markus -- --www=http://www.iki.fi/markus.kaukonen --Markus.Kaukonen at iki.fi --office: N102 Nano building FIN-02015 TKK --home: Viinirinne 3 F 12, 026