Check the eigenvalues in case.scf1 if they are meaningful (enough states
for the number of electrons). You may compare them to a successful
calculation for another volume. Maybe you need to increase EMAX
(case.in1), or simply your starting density for a large volume change is
so bad that you
Dear Sir P. Bala
Thank you for your suggestion. I am attaching here the case.scf1 (up
down) files as I dont have much idea what to do. I have used Emax = 4.5 and
what maximum limit I can use for Emax? Other parameters I have used are
RMT*Kmax = 8, Gmax. = 16 18, K-points = 300.
Kind Regards
M.
Looks ok.
Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004
(Most likely, you can change this back after a couple of iterations).
On 04/16/2014 08:46 AM, Muhammad Sajjad wrote:
Dear Sir P. Bala
Thank you for your suggestion. I am attaching here the case.scf1 (up
down) files
Dear Pro. P. Bala
Thank you so much for your suggestions. I have finished the calculations
without any error.
Kind Regards
M. Sajjad
On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Looks ok.
Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004
There is usually a more detailed message for 'FERMI - Error' in one of
the *lapw2.error files:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html
You checked all error files in the case
Dear Sir Gavin Abo
Thank you for you kind response. I have checked these links. What I
understood is to increase Emax value. Any other option please? The error
file (uplapw2.error) has following message
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY
Your LOWER and UPPER BOUND values are the same and SOS values are 0. I
have seen something similar before.
One user was able to solve the problem by using the latest Wien2k
version and not an old buggy version
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html].
I
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