[Wien] beginner's init_lapw error

[Long Zhang]

This fixed the problem. init_lapw runs ok now. Thank you!
(I knew it was most likely to be my handling problem)

On Mon, Nov 11, 2024 at 10:33 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> You should NOT copy any executable to your working directory.
>
> Instead, locate the "WIENROOT" directory, change into it and execute
>
> ./userconfig_lapw
>
> This will set the path in your .bashrc file. logout/login again.
>
> change into a fresh data directory and run all commands there (without
> the "./" at the beginning, so just
> init_lapw ....   or    x lstart
>
>
>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
> Dear Wien users,
>
> I am running WIEN2k 23.2 on NERSC Perlmutter
> (https://docs.nersc.gov/systems) with the Cray operating system. I am
> not running parallel jobs using many nodes. I am just running an
> interactive session on a login node to learn the WIEN2k code.
>
> I have compiled the code using GNU compilers and cray-libsci for the
> math libraries. I believe I have compiled successfully and built most of
> the executables (at least the serial ones).
>
> I just want to run a few simple examples of scf calculation to know the
> workflow. I picked MnO as the first case (MnO.struct attached).
>
> I copied all needed executables into the directory containing the
> .struct file,
> then I executed in command line:
> ./init_lapw -vxc 13 -ecut -6.0 -rkmax 7 -numk 500
>
> The program passed setrmt, nn, sgroup, symmetry steps, and stopped at
> the lstart step.
> It complains: "lstart: Command not found"
>
> I checked that I have the executable "lstart" in the current directory.
> Then I tried to execute the rest steps individually,
> ./x lstart
> ./x kgen
> ./x dstart
> Now lstart seems passed, but at the end I got another error: "STOP
> DSTART - Error"
>
> A screenshot of the complete screen output is also attached.
>
> I searched the mail list but couldn't find a similar error description,
> so I am seeking help here.
>
> I am not sure if it's something very basic (files, commands) that I
> handled wrong,
> or if there's any problem in my input file or even compiled anything wrong.
>
> Thanks for any hint.
>
> Best,
> Long
>
>
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