Dear Antonio,
Look at page 40 in the most recent version of Wien2k usersguide at
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf.
In fact, you should specify the five direct coordinates of the five atoms
in your basis in rhomohedral coordinates, but when specifying the unit cell,
you
Dear pro.Balha,
we want to know if it is reasonable to use GGA+U for the
non-corrolated orbitals like p orbitals?
we have used GGA+U for O-2p and Zn-3d orbitals with Ud=0.98 Ry and
Up=1.1Ry and in this case we obtained the band gap of ZnO ( wurtzite
structure) 3.03 eV , which is very close to the
Your .machines file is wrong. You are requesting a mpi calculation, but WIENncm
is
not mpi parallel. You can use only k-parallel calculations.
Am 15.05.2012 21:00, schrieb Matheus Lessa .:
Hello fellows,
I've been trying to run Wien2k in parallel mode and, after finally succeed,
With LDA+U you can do almost anything by choosing some parameters (try negative
U,)
and thus, if you know the experiment, you can play around and vary U of some
atoms and states
until you get the desired result (you could probably also use a larger U on Zn
and a smaller
one on O and get the
Just to be more specific:
yes, the exact DFT potential would not give the correct gap. However,
this statement applies for the case of orbital-independent potentials
(like MBJLDA), while LDA+U is an orbital-dependent potential.
On Wed, 16 May 2012, Peter Blaha wrote:
With LDA+U you can do
?
please help
?
Jameson Maibam
Assam University
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Did you run userconfig_lapw ???
Do you include the source ...intel-config files and source mkl-files in
your bashrc file ?
(see some recent instructions how these files are actually called).
Clearly, something is wrong with your environment.
The error clearly says that when it wants to
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On 11.05.2012 22:12, Hena Das wrote:
(2) In lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
I tried to do without -p option, i.e serial run, it works perfect.
I think the problem is in parallel run
On
Dear Prof. Blaha, thank you very much for your answer.
The error in case.output0 appears only for the structure with a
distortion of 0.15 (the second structure). The warnings in nn and
sgroup take place because the structure has not actually symmetry
Cmc21, but Fmm2. To do the
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