[Wien] Formula in the procedure

Dear all I have two question in my calculation: The first one, I have a problem in calculating the hyperfine constants A, my results are 10 times larger than the experiment, the A is measured in Koe/muB in experiment, but in our calculation the unit of A is KG/muB. we don not konw the

Re: [Wien] Formula in the procedure

Dear 刘敏 You do not say anything about which nucleus you want to calculate the hyperfine field of (Protons, light element, Rare Earth?), in what material it sits (insulator, metal, para-, dia-, ferro-... magnetic?), and how the experimental values you compare with were determined. Looking at

[Wien] Open MPI

Dear Wien2k Community, Just a quick question, what is the recommended version of Open MPI ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Open MPI

Not an easy question to answer. The trivial answer is one which works, but that won't help you! I have seen problems with anything before 1.4.3, so don't use an early one. I would recommend looking at the latest release of the one back stable version which I think is 1.6.5 as this is probably a

Re: [Wien] Open MPI

Dear Laurence, Thank you very much again. All the best, Luis 2014-05-27 9:20 GMT-03:00 Laurence Marks l-ma...@northwestern.edu: Not an easy question to answer. The trivial answer is one which works, but that won't help you! I have seen problems with anything before

[Wien] sum rules-TiC

I have calculated the optical properties of TiC. I have just followed all the steps given in UG. The only difference , I haven't found the TiC.in2c in order to change TOT to FERMI but I do it in TiC.in2..I think that is ok ?? no ? My question is about its sum rules. I found : sum rule 1:

Re: [Wien] sum rules-TiC

Brik Hamida píše v Út 27. 05. 2014 v 17:46 +0200: I have calculated the optical properties of TiC. I have just followed all the steps given in UG. The only difference , I haven't found the TiC.in2c in order to change TOT to FERMI but I do it in TiC.in2..I think that is ok ?? no ? My

[Wien] Error in Rhombohedral (R3C) positions

Dear users, I try to run a calculation of Rhombohedral structure for BiFeO3 with R3C space group, i specify the positions of the atoms in my structure, but i find a mistake of positions *Does not coincide with space group chosen*. Your find below the structure of BiFeO3. Can some one help me

Re: [Wien] Error in Rhombohedral (R3C) positions

In StructGen of w2web, why have you select spacegroup F instead of 161_R3c? Why are you using the rhombohedral lattice parameters (a=b=c=5.63 ang, alpha=beta=gamma=59.99 deg) when you should be using the hexagonal ones (a=b=5.6291 ang, c=13.7917 ang, alpha=beta=90 deg, gamma=120 deg)