Re: [Wien] case.inso

With "initso" the WIEN2k will construct it, also you can use the case.inso from the templates directory .../WIEN2k-14.2/SRC_templates/case.inso Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de

Re: [Wien] difference between Wien2k tar file and wien2k executable file

Not really. If the executables are used, the path of the compilers, which are usually set by you in .bashrc, for Linux environment should not be needed. Therefore, they are not detected. Regarding the libraries, it depends on whether the executables were built by the compiler statically or

Re: [Wien] case.inso

As I said, if you run initso the program will set up the <>.inso file If you want to understand the parameters in the file then the usersguide in page 139 you will see the different parameters explained. De: wien-boun...@zeus.theochem.tuwien.ac.at

Re: [Wien] case.inso

There is also information explained in the notes and presentations on the Textbooks page of the WIEN2k website like Dr. Novak's "Notes about spin-orbit" [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12781.html ]. On 12/27/2015 5:44 PM, delamora wrote: As I said, if you

[Wien] A basic question on QTL-B

Hi, all: I have a quick question about the QTL-B. In the past, I met this error for many times and usually it indicates the existence of ghost band. According to the message that "QTL-B VALUE .EQ. XXX !!”, it should be some parameter derived from QTL. But what is the concrete definition of