Hi Gavin, The compilation was done with -O0 option. I guess the problem is something else.
Thanks, Fhokrul ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gs...@crimson.ua.edu> Sent: Thursday, April 19, 2018 12:26 PM To: wien@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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