ien.ac.at>
*Sent:* Monday, April 23, 2018 8:57 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for
spin-orbit calculation
Remove the RLOs from As. There are no semicore As-p states.
--
Remove the RLOs from As. There are no semicore As-p states.
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX:
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.
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:
19.04.2018 12:45, Md. Fhokrul Islam wrote:
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:
TEMP.-SMEARING WITH 0.00500 Ry
-S / Kb =
s,
Fhokrul
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Gavin Abo <gs...@crimson.ua.edu>
*Sent:* Thursday, April 19, 2018 2:55 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large
Thanks, for the reply. I am using intel 2016. I did apply the patch
get_nloat.patch in SRC_lapwso but I still have the same problem.
Which 2016 ifort? I haven't used Update 3 (16.0.3.210) but that version
seemed particularly bad in mailing list posts probably because of the
unformatted
What version of ifort compiler are you using ?
With new versions (from 2016 on ?) you need to apply the patch for
lapwso discussed in the mailing list a couple of times.
On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote:
Dear Wien2k users,
I am trying to run a bandstructure calculation of
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