It is obvious that the error occurs while reading the input file *.insp
Most likely you did not put the correct Fermi energy into this file. By
default there is a x. laceholder and this has to be replaced by
your EF (which you can find in your scf file (grep :FER case.scf).
Regards
Hi,
I am facing a error in the bandstructure with the commandline x spaghetti.My
compiler is gfortran and openblas in Ubuntu.Program input is: ""
At line 37 of file inview.f (unit = 5, file = 'TiC_2.insp')
Fortran runtime error: Bad real number in item 2 of list input
Error termination.
Dear Wien2k users,
I’ve recently encountered a strange situation in parallel execution of Wien2k
(version 19). Normally I run wien2k jobs using OpenMP and they works without
any trouble. But recently there has been a project that I need to run wien2k
using k-point parallelization, and I am
Well, at the end it is exactly as I said:
Your manual RMT settings are very bad. One of the rules is, that
smallest and largest RMTs must not be too different.
With your spheres you get "effective" R(Si)Kmax of more than 12 and this
gives numerical linear dependency.
With your struct file:
Dr. Blahasometimes, semicore error appears in iteration3, sometime in 6, and
... (with changing rmts).
I tried with the struct attached here and the default init_lapw. After
finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c attached
here, and run dstart. This time, semicore
Dear wien2k users,
This is just a reminder that the deadline for "financial support" ends
18.November 2023 !!!
Of course the registration keeps open for those who do not need extra
support.
For more info follow the workshop links on www.wien2k.at
Peter Blaha
--
Am 14.11.2023 um 14:24 schrieb pluto via Wien:
Dear Prof. Blaha,
Reducing the energy window in case.inso seems to work, but there are
some minor issues. I would like to clarify them.
Normally I run the sequence:
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x qtl -up -p -band
Dear Prof. Blaha,
Reducing the energy window in case.inso seems to work, but there are
some minor issues. I would like to clarify them.
Normally I run the sequence:
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x qtl -up -p -band -so
x qtl -dn -p -band -so
When I limit the range
Again, your message gets too big. You must delete the older content.
---
grep :DIS in case.scf:
:DIS : CHARGE DISTANCE ( 0.0122755 for atom3 spin 1)
0.0083335
:DIS : CHARGE DISTANCE ( 0.0117894 for atom3 spin 1)
Looking at your original case.in1, something went very unstable and that
led to the crash. I think some more information might help:
1. What functional are you using?
2. What k-mesh?
3. Spin polarized or not?
4. Are you minimizing positions with -min?
5. Did you change anything in case.in0 &
I suppose the modified l2main.F to SRC_lapw2 for WIEN2k 23.2 won't
affect this particular case, but if one wants to try it out to know for
sure, I have posted the patch file for it today at [1] or put the link
in the README at [1] that directs to the mailing list post with the
l2main.F.gz file
I used exactly the struct file you sent (with your RMTs, even if I would
not choose them this way).
init -prec 1n
run_lapw
save rkm6
edit case.in1 to change RKmax
run_lapw
no problems.
I do not understand, how you can get your error: (SELECT E-top/bottom
not found) when you just change
Yes, I use WIEN2k_23.2Let me know how are rmt of atoms in structure file which
you used.
Sent from Yahoo Mail on Android
On Tue, Nov 14, 2023 at 11:31, Peter Blaha wrote:
As I wrote before: I cannot reproduce this. For me it converges fine
even with RKmax=7. No errors. Thus, I don't
As I wrote before: I cannot reproduce this. For me it converges fine
even with RKmax=7. No errors. Thus, I don't know how to help you.
Are you using WIEN2k_23.2 ??
Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien:
Dear Dr. Blaha
I act as you said, but the problem "LAPW2' -
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