[Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Gavin Abo]

Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are 
more stable as I mentioned before [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html 
].


I would probably try the Update 2, Update 4, or try compiling with -O0 
as Intel suggested on the webpage:


https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3


However, as Prof. Blaha and you have hinted at, the problem may be more 
likely coming from something else:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html


Kind Regards,

Gavin

On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote:
> Hi Gavin,
>
> Thank you very much for detailed explanation. I am indeed using intel 
> 2016.0.3.210. Could you please let me know which version is the least 
> buggy version?
>
> I am not sure if the problem is with lapwso. All the output files from 
> lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 
> files have only these lines:
>
> ----------
> case.scf2up
>
>        TEMP.-SMEARING WITH    0.00500 Ry
>           -S / Kb           =  -5.64060904
>           -(T*S)/2          =  -0.00705076
>           Chem Pot          =   0.25857200
>          Bandranges (emin - emax) and occupancy:
> :WARN :BAN00001:   1   -9.849452   -7.837911  1.00000000
> ------------
>
>
> It is bit confusing for me that I am encountering this problem only 
> for this system. As I mentioned in my previous message, I have worked 
> with different systems with spin-orbit coupling (some supercells 
> containingmore than 250 atoms) but I didn't have problem with this 
> version of intel.
>
>
> Thanks,
> Fhokrul
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