[solved] 'LOPW' - Plane waves exhausted
Many thanks for the help!
It seems I was able to solve the problem by removing the LOs AND
setting the d-levels to LAPW for all atoms:
--
WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 104 (R-MT*K-MAX;
This is not quite a solution, it instead verifies that there are
perhaps no other errors in your files.
I downloaded your file this morning and tested it myself, and I do not
reproduce the problem. I have an idea what the issue is, but I am not
certain so some questions:
a) What is the value of
N.B., to see what value it is using do grep -e :RKM *.scf
On Thu, May 3, 2012 at 8:37 AM, Laurence Marks l-marks at northwestern.edu
wrote:
This is not quite a solution, it instead verifies that there are
perhaps no other errors in your files.
I downloaded your file this morning and tested
I used your struct file,
init -b -numk 200
run -p -i 3
and I do NOT have any problems.
I can see that some check is active for k-point nr.10, but finally, by
automatically relaxing the orthogonality constrains, it runs without
problems.
Are you sure you applied the fixes supplied in the
Many thanks for your reply - the problem was that I did not
successfully update the lapw1 files in wienroot after compiling the
'new' lopw.f file in SRC_lapw1/ using 'make all'
(see my earlier email to the mailing list)
Sorry for the inconvenience!
2012/5/3 Peter Blaha pblaha at
Dear Wien2k users,
I am having a problem with a supercell calculation:
- I am running wien version 11.1 (Release 14/6/2011) on a Intel XEON
X5650 @ 2.67Ghz (2 Processors), 24Gb RAM with operating system Ubuntu
64bit, fortran compiler ifort 11.1.073 and math libraries R_LIB
(LAPACK+BLAS):
here is the attachment (struct file) - sorry
2012/5/2 Florian Meirer fmeirer.wien2k.mlist at gmail.com:
Dear Wien2k users,
I am having a problem with a supercell calculation:
- I am running wien version 11.1 (Release 14/6/2011) on a Intel XEON
X5650 @ 2.67Ghz (2 Processors), 24Gb RAM with
It could be that there is some error in your file. One test might be
to use LAPW instead of APW+lo and see if that runs (a single
iteration). If it does then your structure is OK. Please check the UG
if you are unclear what to change in case.in1
Some comments that might be helpful:
I believe that
Thanks for the fast reply!
As suggested I tested using LAPW instead of APW+lo first (changed all
switches to 0 in case.in1_st) but it didn't work.
I have LO terms for d-levels and tested changing to LAPW only for them
(see below) - no success either...
here is the content of my .in1_st file (lines
Apologies for the slow response. Try removing the first d LAPW, having two
for the same level can lead to problems (i think). I may be wrong, check
what is in case.output1_* (it is too late for me).
---
Professor Laurence Marks
Department of Materials Science and
I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k
and face a problem that appeared sometime ago to someone else for gamma-brass,
too.
The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ.
It is interesting to note that it was running with some
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html
2011/10/2 Gerhard Fecher fecher at uni-mainz.de:
I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k
and face a problem that appeared sometime ago to someone else for
gamma-brass, too.
The
at
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks
at northwestern.edu]
Gesendet: Sonntag, 2. Oktober 2011 16:20
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] 'LOPW' - Plane waves exhausted
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html
Please check your custom klist.
When the invalid or wrongly-formatted case.klist exists, the error can be
occurred.
2011/2/22 Laurence Marks L-marks at northwestern.edu
It is very hard to know exactly what you have done wrong, or it could
be something special to your problem. Do you have d
It is very hard to know exactly what you have done wrong, or it could
be something special to your problem. Do you have d and f states in
the valence region? You might need to increase RKMAX.
2011/2/21 Volodymyr Svitlyk svitlyk at esrf.fr:
Hi all,
I have tried to use my custom klist. I have
Thank you, Laurence,
actually it started to cycle after I have made the number of spaces in
my file the same as in the native k-list
Le 22/02/2011 15:01, Laurence Marks a ?crit :
It is very hard to know exactly what you have done wrong, or it could
be something special to your problem. Do you
Hi all,
I have tried to use my custom klist. I have copied my klist into the
directory, set TEMP as a Fermi-method with eval = 0.002, then I just
skipped the kgen command during the initialize calc.
http://coral33.esrf.fr:7891/exec/initlapw.pl?SID=195473At the lapw1 I
got the error 'LOPW' -
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