[Wien] Query regarding the error in the atomic positions optimization with fixed experimental lattice parameters

[Safikul Islam]

Dear Wien2k users and developers,

I am doing the SCF calculation optimizing the atomic positions with fixed
experimental lattice parameters using the GGA + U method for the material I
am working on. I am following up on the commands:  "init_lapw > created the
case.inorb, case.indm files> runsp_lapw -orb -ec 0.0001 -cc 0.0001 -fc 1.0
-min -p". The error I got is as follows:
...................................................................................................................................
>   lapw2 -up -p    -c  -orb    (16:58:04) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.028u 0.052s 0:00.13 53.8%     0+0k 0+288io 0pf+0w
error: command   /home/sajib_akd/wien2k/lapw2cpara -up -c uplapw2.def
failed
>   stop error
...................................................................................................................................

For the GGA method, I am following the commands: "init_lapw > runsp_lapw
-ec 0.0001 -cc 0.0001 -fc 1.0 -min -p". It is working fine.

I have followed up on the previous emails and executed the commands
"'runsp_lapw  -orb -ec 0.01 -cc 0.0001 -fc 4.0 -p> runsp_lapw  -orb -ec
0.0001 -cc 0.0001 -fc 1.0 -min -p". Still, the error persists. Can someone
please help me with the steps to do the above in Wien2K?

Kind Regards,
*SAFIKUL ISLAM*
Ph.D Research Scholar, IIT Kharagpur




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11/06/24, 06:30:51 PM
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