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
Dear Wien2k Users
Can you please pull me out of this error? Many times it is appearing while
performing Optimization calculations. The wien2k version is 12 and
installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is
ternary alloy with 25 % doping of a TM. The error message is
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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