[Wien] f orbitals

2012-09-20 Thread Viktor Zano
Dear Gavin I wouldn't know! Dr. Peter didn't bother to give me a full answer- just to use the UG. Still waiting for your HELP! YOU DID YOUR BEST; also the problem that I had was indeed conected to the browser, as you suspected Victor 2012/9/19 Gavin Abo gsabo at crimson.ua.edu In Wien2k 12.1,

[Wien] case.inhf

2012-09-20 Thread ali ghafari
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[Wien] case.inhf

2012-09-20 Thread t...@theochem.tuwien.ac.at
Search for :BAN in case.scf. The last column is the occupation number. On Thu, 20 Sep 2012, ali ghafari wrote: Dear Prof. Tran Thank you very much for your replay. But? Could you please explain to me how can I find the number of partially occupied band in case.scf? I can not find any

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Stefaan Cottenier
Dear wien2k community, I run into problems with the symmetry program in version 12.1. Hereafter, you'll find a case.struct (a 3x1x1 ZnO supercell with one Mg impurity at a Zn site) which was produced by 'x supercell' and treated by 'x sgroup'. In version 12.1, this structure file produces

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Parker, David S.
I see this same error frequently and simply run init for these cases using the 10 version, this can then be run on scf with the 12 version. It tends to show up in supercell type calculations. All the best, David Parker On 9/20/12 4:16 PM, Stefaan Cottenier Stefaan.Cottenier at UGent.be wrote:

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Gavin Abo
In the directory with the struct file, run in a terminal: x patchsymm You can rename case.struct_new to case.struct and use it. Compare the old and new case.struct. You should see that it corrects for example: ATOM 3: X=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Laurence Marks
Nice catch. On Thu, Sep 20, 2012 at 3:55 PM, Gavin Abo gsabo at crimson.ua.edu wrote: In the directory with the struct file, run in a terminal: x patchsymm You can rename case.struct_new to case.struct and use it. Compare the old and new case.struct. You should see that it corrects for

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Zhu, Jianxin
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[Wien] 'symmetry' in 12.1

2012-09-20 Thread Gavin Abo
gamma not equal 90 Not a problem. In this case, the lattice angle gamma = alpha(3) = 162.864562 degrees (monoclinic: alpha = 90, beta = 90, gamma not equal 90). alpha(3) .gt. 91.0; reset to 90.1 This informs that x symmetry changes the value of gamma from the 162.864562 to 90.1 for its