[Wien] convert

Dear Wien2k Users, I need to describe other symmetries with P lattice type ( P lattice type can support all primitive lattices except Hexagonal symmetry). Is it necessary to convert position of atoms for this goal or not? If your answer is YES how? Sincerely Mahdi -- next part

[Wien] make struct

Dear Wien2k users, Is it possible to make struct file of Wien2k within Terminal not W2web? Yours, Mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] new version

Dear Prof. Blaha, You obtained in this week we can get new version of Wien2k with new utility for making struct file in Terminal. please let me know when I can download new version? Yours mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] WIEN2k and STANDARD bravais matrix of monoclinic

Dear Prof. Blaha, What is difference between WIEN2k and STANDARD bravais matrix of monoclinic compounds? How can i convert WIEN2k  to STANDARDbravais matrix for monoclinic compounds? Sincerely, Mahdi___ Wien mailing list

[Wien] find minimum

Dear Prof. Blaha, Please let me know why there is not a program for finding minimum of c/a or b/a ratio with Wien2k Package when we optimize c/a or b/a. eplot program can show curve of Energy Vs. c/a but it doesn't find minimum of c/a. Please guide me With best Mahdi

[Wien] about 2D-optimize

Dear Wien2k users, Can we use 2D-optimize Package for Rhombohedral compounds? Your's Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] steucture phases stability

Dear Wien2k users, How can i find structure phases stability of a compound in two symmetries? How can i find the pressure related to it? Is it necessary to use Gibbs energy for finding the pressure which symmetry of compound will change? Please give me some advices. With best, mahdi

[Wien] possible pressure-induced transition

Dear Wien2k user, Please guide me. Can we calculate a possible pressure-induced transition from one structure to another structure from common tangent at optimized volume(Energy and volume) of two structures? With best, Mahdi ___ Wien mailing list

[Wien] possible pressure-induced transition

Dear Dr. Stefaan, Thanks for your reply. Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1( Volume of two phases at optimized volume) Is it correct? usually in paper, they find possible

[Wien] possible pressure-induced transition

Dear Dr. Stefaan, Thanks again. Can you give me a simple example? With best, Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] possible pressure-induced transition(find DeltaG)

Dear Prof. Blaha, I am studying possible pressure-induced transition for some compounds. stefaan guide me how i can calculate Gibbs energy and find the pressure. He told me you can easily calculated the enthalpy H=E+PV using case.eosfit and case.eosfitb. Repeat for the second phase, and see at

[Wien] gibbs calculation

Dear WIEN2k users, Is there a program for finding gibbs value and therefore pressure-induced phase transition with WIEN2k? With best, Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] WIEN2k14.1

Dear Prof. Blaha, Can you guide me when we can download the new Version of WIEN2k? Your's, Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] questions

Dear Prof. Blaha, Is there a Package for finding elastic constants of symmetries with WIEN2k? Is there a Package for finding the Pressure of phase transition with WIEN2k? Your's Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] elastic-phase_transition

Dear Prof. Blaha, Is there a Package for finding elastic constants of symmetries with WIEN2k? Is there a Package for finding the Pressure of phase transition with WIEN2k? Your's Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Heat Capacity

Dear Prof. Blaha, Is it possible to calculate Heat Capacity at constant pressure or volume with WIEN2k package? Your's, Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the