You did not tell us the full error statement, because I would hope that
it also gives the subroutine and a line number, where the crash happens.
Anyway, please try the following:
SRC_mixer/qmix9.f
! Note to LDM: restore the errors here, on rare occaisions this
can crash
open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003)
In this open statement, remove the "ACTION='READ' argument.
We have some problems in opening non-exisitng unformatted files in
READ-only mode with some ifort versions.
Am 06.12.2022 um 16:12 schrieb Karel Vyborny:
Right, my apologies.
Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a
very basic setup and I got puzzled that what used to work before
suddenly runs into troubles (with newer version). The kind of error
forrtl: severe (39): error during read, unit 33, file ..../FeRh.broyd2001
did not seem to me like having much to do with input parameters. Did
you mean Check-mixing?
:DIS : CHARGE DISTANCE ( 1.3576701 for atom 2 spin 1)
2.8250267
:PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01
:CHARG: CLM/ATOM 212.0724 DISTAN 7.62E-01 % 3.59E-01
:MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018
:ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558
Is there anything else I can look for? Thanks,
Karel
On Tue, 6 Dec 2022, Laurence Marks wrote:
You have not provided enough information for me or anyone else to
even start
to guess. Please follow the "Nettiquette" with much more
information. For
instance RKMAX, K-pts, functional, gmax, oversampling, output of
check_lapw...
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody
else has thought" Albert Szent-Györgyi
On Tue, Dec 6, 2022, 20:12 Karel Vyborny <vybor...@fzu.cz> wrote:
Dear Wien2k users,
the following problem occurs only for version 21.1 while the SCF
cycle
converges in 16 steps using version 14.2; I'm trying to converge
the total
energy of FeRh in antiferromagnetic phase (so as to compare it
to the
ferromagnetic one later) and I'm using the attached .struct and
.inst
files. The first cycle runs without any trouble, and at the end
of the
second one, mixer complains "error during read, unit 33" which
is the
.broyd2001 file. The file mixer.error says... well, "Error in
MIXER". The
same happens if I take the converged density from version 14 and
try to
continue converging (say with stricter criteria) in the new
version.
I know that between versions 14 and 21 (or today), mixer was
substantially improved but was not able to figure out what was
going
wrong now. Other systems run just fine on my installation and
any advice
would be appreciated!
Best regards,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
