[Wien] compiling with mkl 10.0.3

Hello Wien users, I want to upgrade to Intel MKL 10.0.3 version. Does this work well with the latest Wien 08, or is it still buggy? Thanks for your time, Chandrika -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] Regarding the bond length of a molecule

Take the mini structure file and view it in xcrysden Hope this helps. Chandrika - Original Message - From: "J.H. Mokkath, FB18" To: Sent: Friday, June 27, 2008 11:01 PM Subject: [Wien] Regarding the bond length of a molecule > > > Hello Michael, > > Thanks fo

[Wien] Supercell for Hexagonal structure

Supercell does work for hexagonal systems. Choose H option. Best of luck Chandrika - Original Message - From: "S. H. Sadat Nabi" To: Sent: Thursday, June 19, 2008 12:45 AM Subject: [Wien] Supercell for Hexagonal structure > Dear Wien2k user, > I want to generate

[Wien] Born effective charge

Hello all, How can I obtain Born effective charge and dielectric constant from Wien2k derivations. Thank you for your time. Chandrika -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080611/df1948a6

[Wien] siteconfig for mkl 10.0.1

Hi Wien users, I would like to know the option in siteconfig when a Intel cluster mkl 10.0.1.014 is used. I tried option J but I got a compilation error - undefined reference to mkl_serv_load_fun. My system is P IV and the fortran compiler is ifort 10.0.023. Thank you in advance. Chandrika

[Wien] Very elemental questions...

- Original Message - From: zubaer To: A Mailing list for WIEN2k users Sent: Thursday, March 06, 2008 7:51 PM Subject: Re: [Wien] Very elemental questions... On Wed, Mar 5, 2008 at 10:47 PM, Chandrika wrote: The reflection of my nose and the middle of my body is

[Wien] Very elemental questions...

or concave mirror. Am I right Gerhard? Chandrika - Original Message - From: "Gerhard Fecher" To: "A Mailing list for WIEN2k users" Sent: Wednesday, March 05, 2008 3:57 PM Subject: Re: [Wien] Very elemental questions... Seems I have to make the question more complic

[Wien] NaCl Phonon calculations

Hi Sergio, First your unit cell must be optimised (with mini or vol opt) for small forces. Then in the run_phonon_lapw you need to converge the forces to about 0.004 Ry (if you have the latest Phonon). Best of luck, Chandrika - Original Message - From: "Sergio Yanuen Rodriguez

[Wien] Formation energy + some other querries!

You cannot do gaseous molecules with Wien. Since these are ground state (0 K) energies you need to compute energy of crystalline N. Your formation energy value will also be for the ground state. For real temperatures vibrational components will be needed. Best wishes Chandrika - Original

[Wien] crystal building

Hello, I want to study bicrystals (two different types of crystals joined in one unit) using Wien2k. Is there any software that helps to build up one crystal on top of another, atom by atom? This should also generate a structure file that can be read by Wien. Thank you in advance, Chandrika

[Wien] Error while loading shared libraries

Hi Zubaer, Yes you need to add the compiler and mkl library paths to ld.so.conf and bashrc (or equivalent) in /etc. You will find details in earlier mails. Best wishes, Chandrika - Original Message - From: zubaer To: A Mailing list for WIEN2k users Sent: Thursday, January 10