[Wien] Crystal structure

2012-05-16 Thread Tomas Kana
Dear Antonio, Look at page 40 in the most recent version of Wien2k usersguide at http://www.wien2k.at/reg_user/textbooks/usersguide.pdf. In fact, you should specify the five direct coordinates of the five atoms in your basis in rhomohedral coordinates, but when specifying the unit cell, you

[Wien] non-corrolated orbitals and GGA+U approximation

2012-05-16 Thread masoud majidiyan
Dear pro.Balha, we want to know if it is reasonable to use GGA+U for the non-corrolated orbitals like p orbitals? we have used GGA+U for O-2p and Zn-3d orbitals with Ud=0.98 Ry and Up=1.1Ry and in this case we obtained the band gap of ZnO ( wurtzite structure) 3.03 eV , which is very close to the

[Wien] Problem to run Wien2k in parallel mode

2012-05-16 Thread Peter Blaha
Your .machines file is wrong. You are requesting a mpi calculation, but WIENncm is not mpi parallel. You can use only k-parallel calculations. Am 15.05.2012 21:00, schrieb Matheus Lessa .: Hello fellows, I've been trying to run Wien2k in parallel mode and, after finally succeed,

[Wien] non-corrolated orbitals and GGA+U approximation

2012-05-16 Thread Peter Blaha
With LDA+U you can do almost anything by choosing some parameters (try negative U,) and thus, if you know the experiment, you can play around and vary U of some atoms and states until you get the desired result (you could probably also use a larger U on Zn and a smaller one on O and get the

[Wien] non-corrolated orbitals and GGA+U approximation

2012-05-16 Thread t...@theochem.tuwien.ac.at
Just to be more specific: yes, the exact DFT potential would not give the correct gap. However, this statement applies for the case of orbital-independent potentials (like MBJLDA), while LDA+U is an orbital-dependent potential. On Wed, 16 May 2012, Peter Blaha wrote: With LDA+U you can do

[Wien] problem in wien2k 11 installation

2012-05-16 Thread Jameson Maibam
? please help ? Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120516/cbc89d33/attachment.htm

[Wien] problem in wien2k 11 installation

2012-05-16 Thread Peter Blaha
Did you run userconfig_lapw ??? Do you include the source ...intel-config files and source mkl-files in your bashrc file ? (see some recent instructions how these files are actually called). Clearly, something is wrong with your environment. The error clearly says that when it wants to

[Wien] arrows program on Windows

2012-05-16 Thread Maxim Rakitin
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[Wien] Wienncm

2012-05-16 Thread Lyudmila Dobysheva
On 11.05.2012 22:12, Hena Das wrote: (2) In lapw1.error: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012 On 14.05.2012 20:19, Hena Das wrote: I tried to do without -p option, i.e serial run, it works perfect. I think the problem is in parallel run On

[Wien] ROTDEF error at lapw0 when applying mode distortion

2012-05-16 Thread urko petralanda holguin
Dear Prof. Blaha, thank you very much for your answer. The error in case.output0 appears only for the structure with a distortion of 0.15 (the second structure). The warnings in nn and sgroup take place because the structure has not actually symmetry Cmc21, but Fmm2. To do the