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

[Md. Fhokrul Islam]

Hi Gavin,

The compilation was done with -O0 option. I guess the problem is something else.


Thanks,
Fhokrul





________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Thursday, April 19, 2018 12:26 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation


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 containing more than 250 atoms) but I didn't have problem with this version of intel.


Thanks,
Fhokrul
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