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

[Peter Blaha]

With this info nothing definite can be said.
There must be more info then just "lapw2 crashed".

However, most likely an error in case indm.

It seems you did NOT use   init_orb_lapw ????


Am 06.11.2024 um 14:04 schrieb 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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-- 
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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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