Re: [Wien] Error in x tetra

[Peeyush Kumar Kamlesh]

Thank you so much sir. It is working now.

On Tue, Sep 7, 2021 at 3:48 PM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:

> Dear Sir,
> Greetings of the day!
> I am running a case of 13 different atomic positions and calculating DoS.
> I run
> *total 1 tot,s,p,d,f 2 tot,s,p,d,f 3 tot,s,p,d,f 4 tot,s,p,d,f 5
> tot,s,p,d,f 6 tot,s,p,d,f 7 tot,s,p,d,f 8 tot,s,p,d,f 9 tot,s,p,d,f 10
> tot,s,p,d,f 11 tot,s,p,d,f 12 tot,s,p,d,f 13 tot,s,p,d,f*
> command to configure case.int file. After that when I run x tetra, then
> is shows
>
> *mg too small, TETRA does not support more the 51 cases
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w*
>
> I am unable to understand why is it showing this error?
>
> Kindly tell me the solution.
>
> Thanks and Regards
>
> Peeyush Kumar Kamlesh
>
>
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[Wien] running wien2k using aprun command at Cray XC40

[venky ch]

Dear wien2k users,

I would like to know how to run the wien2k_21.1 on the Cray XC40 system. I
have installed wien2k successfully using the modules available at cray as
given below.
=
module swap PrgEnv-cray PrgEnv-intel/6.0.9
module unload cray-libsci
module load intel/19.0.5.281
module load cray-mpich/7.7.10
==

In order to the non spin polarized calculations, I have used "*aprun -j 1
-n 96 run_lapw -p -NI -i 400 -ec 0.1 -cc 0.0001*". This leads to error
as given below (may be unable to locate the path for "x lapw0" at service
nodes).

==
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
mv: cannot stat '.tmp': No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
mv: cannot stat '.tmp': No such file or directory
mv: cannot stat '.tmp': No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: lapw2*.error: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
=

Later, I have used "which x >> output.dat" after the wien2k execution
command and this gives to proper path
(/home/proj/21/isuch/soft/cray/wien2k_2/x) in the output.dat file. So, I
don't know the reason why the service nodes don't find the "x" path while
running the wien2k executable at service nodes.


On the other side, I have also run the calculations using "*run_lapw -p -NI
-i 400 -ec 0.1 -cc 0.0001*" option, But here, although it seems to
detect the correct path for "x lapw0", later it has been stopped giving
raise to the error as given below.

===
aprun: Bad value (achinefile) for option -m
aprun: Exiting due to errors. Application aborted
[1]Exit 1aprun -n 96 -machinefile .machine0
/home/proj/21/isuch/soft/cray/wien2k_2/lapw0_mpi lapw0.def >> .time00
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
===

In this case, it seems that wien2k can detect the "x lapw0" path. But, I
don't know the reason why this stops. Therefore, kindly help me out to find
out how to give a correct executable command on the Cray  XC40 system to
run the parallel calculations without error.


thanks in advance

with best regards,

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
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Re: [Wien] Problem for the bandstructure with PBE+SOC

[delamora]

I calculated IrO2 as an example with WIEN2k 19.1
"run -so"
and when I calculated the bands using the WIEN2k interface I do not see the 
comand
"x lapwso -p"
in the "bandstructure" section, so the bands look wierd.
If I calculate the bands in the interface and after
"x lapw2 -qtl -band -so"
I run
"x lapwso -p"
then the bands look "normal"
maybe I should run
"x lapwso -p"
before "lapw2".

My comment is that
"x lapwso -p"
should be includded in the "bandstructure" page of the interface.

Pablo


De: Wien  en nombre de Peter Blaha 

Enviado: sábado, 5 de junio de 2021 05:06 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC

I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE 
successfully from wien2k 19.1. I have followed steps below to calculate the 
bandstructure with PBE+SOC (in a seperate directory):
1) Initialization has been done in batch mode (with init_lapw)
2) run_lapw -p
3) save_lapw case_nrel
4) init_so_lapw (Non polarised, RLO is not added)
5) run_lapw -p -so
6) generated the file case.klist_band (from xcrysden and the direction is 
ΓXSYΓZURTZ).
7) x lapw1 -band -p


Obviously, after lapw1 a step with lapwso is necessary:

x lapwso -p


8) x lapw2 -band -qtl -p -so
9) Fermi energy is set  in case.insp (from case.scf2)
10) x spaghetti -p -so
The steps from 2 to 10 are done from terminal and all steps are run without 
error but the bandstructure looks weird. I am unable to find whats going wrong.





--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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