Dear wien2k users,
Im trying to calculate the gap mBJ of GaAs as an example following the
user-guide. Everything finished ok but the value that I got is 1.63 eV
at Gamma, while the experimental value are ~1.52 (300K) and ~1.42 (0K).
How can i get close value to experimental? i mean how
Hi,
yes, 1.63 eV is the value that you should obtained with mBJ. This value is
in much better agreement with experiment than LDA or PBE, but you should
not expect perfect agreement with experiment. However, by varying
manually the value of c [Eq. (3) of PRL 102, 226401 (2009)] you can get
more
Dear all
I am making the supercell but when i doped an atom.. i get this problem
ERROR: (multiplicity of atom 20 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 2 ISYM: 2 NSYM 2
ERROR: Check your
Hi Khan,
Did you apply x patchsymm?
All the best,
Luis
2014-04-15 6:21 GMT-03:00 kalsoom Khan kkkhan.qu...@yahoo.com:
Dear all
I am making the supercell but when i doped an atom.. i get this problem
ERROR: (multiplicity of atom 20 )*(number of
Dear wien2kusers
I'm learning wien2k for calculating electronic property, I wan to know what's
the error bar for calculating Energy in the wien2k code?
Thank you in advance
Best regards___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear Sahra Sahraii
the difference between your calculated and experimental values depends
on the exchange-correlation functional you use. When using PBE, for
example, it is about 0.01 eV/atom for energy differences between
chemically and structurally similar compounds, 0.03 eV/atom for
Jianxin, indeed, I have done many non-spin-polarized calculations with mBJ
and so. Best, David
On 4/15/14 11:04 AM, Zhu, Jianxin jx...@lanl.gov wrote:
Dear Dr. Tran,
Can I use the -so option together with the mBJ functional?
In the UG, I see that (i) the -so option cannot be used together
David,
Thanks a lot. I will give it a try.
Best,
Jianxin
--
#
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email (main):
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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