[Wien] beginner's init_lapw error

Peter Blaha peter.blaha at tuwien.ac.at
Mon Nov 11 17:33:01 CET 2024


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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