[Wien] Problem running fold2bloch interface with wien2k_17

Dear Wien2K users, I have a problem running fold2boch command . I install fold2bloch program using make command. fold2bloch excitable is generated. However when I run the tutorial. # ~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2 I got the following error, ** **

[Wien] Fe nano-crystal

Dear Wien2k users I have created a Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. The results of total magnetic moment (Bohr Magnetron)

[Wien] Result of chemical shift versus NMR intensities

Dear Wien2k users I have install wien2k_13 and successfully run the NMR option. As given in the user guide the chemical shift is in good agreement. But I want to plot the graph of Chemical shits versus NMR intensity. I want to know which file contain the data for Chemical shift and NMR

[Wien] error in factorization in running BoltzTrap.

Dear wien2k users I am calculating the transport properties of magnetic system Fe2MnCrSi (spin polarized system). wHile running I have encountered the follwing error error in factorization May I kindly know the solution. My case..intrans file is like this WIEN # Format of

[Wien] error in factorization (BoltzTrap)

Dear wien2k users I am trying to calculate the transport properties of Fe2MnCrSi compound. While executing BoltzTrap I encounter some error like error in factorization. May I kindly know how to solve this problem. With regards DP Rai India ___

[Wien] (no subject)

Dear Saleem (saleemayaz...@yahoo.com) You have missed the calculation of densitymatrix. You just add -dm in your command. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Thin film calculation

What is the procedure to make a thin film and to do its calculation in wien2k? Can any one provide me the procedure? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] (no subject)

Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai India

[Wien] (no subject)

Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai India