[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
--
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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
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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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