[Wien] help required

this difference ? I will be very thankful to you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/1ac238b1/attachment.htm

[Wien] plz help required

I doubt that a structure with 50 unique atoms is physically correct, and by reducing the symmetry you are making your problem much, much harder than it should be. Fe2O3 is a high-symmetry structure, and if you have correctly used full precision when creating the structure (i.e. 0. not

[Wien] help required

Assuming that from Analysis you mean experrimental data, and Plot of Band Gap you mean what Wien2k is giving, the explanation is that many DFT functionals underestimate experimental band gaps. If this is not what you mean please explain in more detail and perhaps someone can help. 2012/3/28

[Wien] plz help required

Dear Laurence Marks, I am very thankful to you. yeah definitely i already used it. actually i used Materials Studiowhich? is software for simulating and modeling different stricture of different materials. i generate my structure using material studio and upload it on wien2k as cif file. So

[Wien] plz help required

Dear Laurence Marks, one thing is this that it is the surface thin film calculation not the bulk. that's why it is not physically incorrect. i told you in last mail i used one software for creating this structure and also untill scf cycle is converged. but when i take into account LDA+U then

[Wien] help required

I am Working on a Binary compound . when I check its Band Gap value from Analysis 0.526 eV but when I closely monitor the Plot Of Band Gap visually there is no Gap between conduction and valence band i,e: it is showing zero Band Gap Value. What the reason behind this difference ? Assuming

[Wien] SCF run problem

://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/08a27b5f/attachment.htm

[Wien] Vec2old_LAPW

part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/02942b7a/attachment.htm

[Wien] plz help required

attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/fc6aa408/attachment.htm

[Wien] SCF run problem

The information is in what you sent, the line /usr/bin/ld: cannot find -lgoto. Your compilation options include the goto library for blas commands, but either you do not have this installed or you did not include information on where it is. For instance, if the file was in a directory

[Wien] SCF run problem

I sent an email about a broken link on the Goto page, and received the following back. Maybe someone should store copies of the libraries and/or try the alternatives. (It looks like what remains of Goto is only for older computers.) From: Robert van de Geijn r...@cs.utexas.edu Thank you. Goto

[Wien] Vec2old_LAPW

Since from what you say you are not doing LDA+U or a hybrid, you do not need the density matrices (dmat) so I believe this is not a problem and you can ignore it. If your message is Vec2old_LAPW command not found that is strange, was it vec2old_LAPW command not found. Try doing which

[Wien] plz help required

/attachments/20120328/545f0f75/attachment.htm

[Wien] plz help required

Send to the Wien list 2012/3/28 arqum hashmi arqumhashmi at yahoo.com: Dear Sir Laurence Marks, thanks a lot for your time. sir i send attached struct file to wien mailing address or to your email address.? sir i am confused because if structure file has some problem then how scf cycle