Re: [Wien] Problem in x-optic

If you are not using the WIEN2k 19.1 patches to opticpara_lapw and joint.f, refer to the README at [1], you may want to try them to see if they improve the behavior. Your optic.def file has: ./case.symmat It looks like your w2web output has: cat: .case.symmat_1: No such file or directory Th

Re: [Wien] Problem in x-optic

What is the name of the directory, i.e. do "pwd"? Why are you using the same name? I really do not understand your response! --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Fri

Re: [Wien] Problem in x-optic

Dear Laurence Marks Sir, Thank you so much for replying to my email. And I am sorry for providing the different name of directory, it is my fault. But the name of directory in wien2k is same for all

[Wien] NMR chemical shift calculations

Dear WIEN2K experts, I am trying to calculate the NMR chemical shift for Cu12Sb4S13. I am running wien2K on 4 cores PC with operating system Ubuntu 16-04, Fortran compiler intel and math libraries mkl. I am using the spacegroup-217 structure. The DOS and band structure calculation goes smoothly w

Re: [Wien] Problem in x-optic

Wien2k is setup so that the name of the directory you are using, what we call the "case", provides information about the specific problem. For example, if one is performing calculations on titanium carbide, the standard approach would be to use "TiC" for the name of the directory. Then TiC.struct w

Re: [Wien] Problem in x-optic

Sir, Greetings! Problem still exists. Error is appearing during running JOINT. Details of optic.def file as follows: 4, './case.mommat2' , 'UNKNOWN', 'FORMATTED', 0 5, 'case.inop' , 'OLD', 'FORMATTED', 0 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0 3, './case.symmat' , 'UNKNOWN', 'FORMATTED',

Re: [Wien] Superconductivity and Wien2k.

For mercury, the superconducting ground state is the one from the BCS theory. A DFT calculation (such as Wien2k) will not produce such a many body ground state. It will predict an ordinary metal instead. However, based on DFT calculations, the inputs for BCS theory can be obtained. KV --- x

[Wien] Superconductivity and Wien2k.

Dear Wien2k users; I am a beginner in Wien2k and I would like to know how to calculate the properties of superconductors. Indeed when we calculate the properties of Hg which is normally superconductive at 4.2 K, Wien2k, which is based on the DFT (T = 0k), consider it implicitly superconductive? T