[Wannier] error in pw2wan
Tommaso Francese
neutrinofrancese at gmail.com
Thu Sep 11 14:55:14 CEST 2014
Dear all W. users,
i’m quite newbie, and i’m trying to apply the Wannier approach for better understanding the monoclinic zirconia behavior. But i’m facing a problem that i’m not able to overcome, in pw2wannier.
i’ll attach the input files for scf, nscf, .win and .pw2wan.
When i run the pw2wannier90 it crashes saying to me:
Parallel version (MPI), running on 1 processors
Reading nscf_save data
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2283 911 297 83077 21011 4063
Check: negative/imaginary core charge= -0.000002 0.000000
negative rho (up, down): 2.614E-01 0.000E+00
Spin CASE ( default = unpolarized )
Wannier mode is: standalone
-----------------
*** Reading nnkp
-----------------
Checking info from wannier.nnkp file
Something wrong!
rlatt(i,j) = 0.19444660496227734 at(i,j)= 1.0000000000000000
Can you please help me to solve the problem?
Thanks in advance,
Tommaso Francese
Univerisità Cà Foscari di Venezia.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zircon.nscf
Type: application/octet-stream
Size: 4806 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zircon.pw2wan
Type: application/octet-stream
Size: 185 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0001.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0002.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zircon.scf
Type: application/octet-stream
Size: 1542 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0002.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0003.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zircon.win
Type: application/octet-stream
Size: 3790 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0003.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140911/0e247dcd/attachment-0004.html>
More information about the Wannier
mailing list