Thanks for the report.
Not the most elegant fix, but most simple:
Replace
set atoms=`grep RMT $file.struct|cut -c1-5`
by
set atoms=`grep RMT $file.struct|cut -c1-5|cut -f1 -d' '`
This way you "loose" the info "O 1", instead only O is printed.
Am 27.04.2020 um 18:14 schrieb Luc Fruchter:
Sorry to be back with this again, but it seems that lines for the
corrected init_orb_lapw script:
set atoms=`grep RMT $file.struct|cut -c1-5`
set nat=$#atoms
will count two atoms instead of one, each time the atom symbol is only
one character long (because of space between atom and
To add a little to what Prof. Marks has said:
The -NI tells the WIEN2k program to continue an scf calculation with
existing broyd files.
Perhaps, you have read the following post about save_lapw removing the
broyd files:
Definitely not. The -NI tells the mixer it can continue the same problem.
However, when you add -orb, -so you have changed your problem.
This is different from running init_lapw again, which you don't want to do
-- you are using the converged density from one phase as input to the next.
_
# remember: the recommendation is to do this in steps in order to get
# more likely the groundstate for correlated compounds and usually you
# also want to see anyway what is the effect of SO and of U as compared
# to a plain PBE calculation
runsp_lapw (-p)
save_lapw PBE_no_so
runsp_lapw -so (-p)
Just beware of the typos in this summary. Don't use copy/paste (and
neglect the corresponding error messages).
See also my comments and recommendations.
I also include an updated init_orb_lapw, which fixes the bug for
MULT>1, so that editing of indm and inorb files is no longer necessary.
calls lapw0, lapw1, lapw2,
lapwso, etc.
From: Wien on behalf of Luc Fruchter
Sent: Thursday, April 23, 2020 7:31 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] case.in1c missing for a centrosymmetric case doing U+SO
Thanks for your very kind help
Thanks for your very kind help: the whole process runs with no error
error now.
(I am still puzzled what the -orb and -so options in lapw1 are for: in
my mind, this should have called the lapwso -orb extra process that you
pointed).
I summarize correct steps for future readers:
initialize
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Luc Fruchter
[luc.fruch...@u-psud.fr]
Gesendet: Donnerstag, 23. April 2020 16:24
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] case.in1c missing for a centrosymmetric case doing U+SO
>When SO is activated, this is lapws
When SO is activated, this is lapwso (and not lapw1) which adds the U-potential
to the Hamiltonian matrix (have a look at the file :log).
Thanks for rectifying (you probably mean 'adds SO'). I should have written for
the actual scheme
"lapw1 -up -band -orb -so" which may be, from U.G. program
of Luc Fruchter
Sent: Thursday, April 23, 2020 3:28 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] case.in1c missing for a centrosymmetric case doing U+SO
Dear all,
I have been trying to perform U+SO comptations on Sr2RhO4 to get a
bandstructure.
My scheme is the following:
Initialize
Dear all,
I have been trying to perform U+SO comptations on Sr2RhO4 to get a
bandstructure.
My scheme is the following:
Initialize spin-polarized case
init_orb_lapw -orb
init_so_lapw
runsp_lapw -orb -so
define case.klist_band
lapw1 -up -band -orb
lapw1 -dn -band -orb
put Fermi energy in
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