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

[Safikul Islam]

Dear Professor Peter Blaha,

                                            Thank you for the information.
It is working fine. My procedure for doing the calculations was
wrong. Previously, I copied the inorb, indm files from SRC_templates and
started doing the calculations.


Kind Regards,
Safikul

On Wed, Nov 6, 2024 at 6:34 PM Safikul Islam <safikul.physics1996 at gmail.com>
wrote:

> 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
>


-- 
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---------------------------------------------------
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
*Pin Code*:- 721302.
---------------------------------------------------
*Contact*:- 9832979985
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