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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