[Wien] a quick question about MKL

Dear all, I downloaded the latest version of WIEN2k, and the HPC system admistrator is compiling it for me, he asked me a question about MKL as which version of MKL is it better to build against, ILP64 or LP64? , which I do not understand at all, could you please help me out? Thank you in

Re: [Wien] a quick question about MKL

Use LP64 [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08707.html] On 4/28/2014 7:54 PM, Bing Zhou wrote: Dear all, I downloaded the latest version of WIEN2k, and the HPC system admistrator is compiling it for me, he asked me a question about MKL as which version of MKL

Re: [Wien] GaP NMR chemical shift question

Hi, the two searings are not related. The metal option should only be used when you have a real metal. GaP is semiconductor. regards Robert On 28 April 2014 PM 10:19:50 Jing-Han Chen wrote: Hi, Robert Thank you for your suggestion. I did use TETRA for GaP chemical shift calculation.