For mBJ it is ALWAYS a good idea to use a larger IFFTfactor (complete
cycle).
For a surface, case.in0_grr should not be present.
However, you need a file case.grr (normally prepared when case.in0_grr
is present). This file (or the corresponding avrg [(grad rho)/rho]
value) should be taken from a corresponding bulk calculation.
On 10/18/2013 12:37 PM, alpa dashora wrote:
Dear Prof. Blaha,
Thanks for reply. I am unable to understand the reply. In only one
iteration FFT factor should be 4 or for complete mbj cycle it should be
same or again changed to 2.
Should I remove case.in0_grr file?
Please clear it.
With regards,
On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Switch to PBE for one iteration.
Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely,
reduce RKMAX)
Am 18.10.2013 05:55, schrieb alpa dashora:
Dear Prof. Blaha and Wien2k users,
I am trying to run mbj calculation for MoS2 10 layer slab. After
few cycles lapw0 hanged. I have seen the earlier posts discussed
on the same topics. I have used the
vxclm2.f file as provided by Prof. Blaha and removed
case.in0_grr file. I have also increased the Rmt*Kmax up to 9
but still I am not able to solve my problem.
Please suggest any other solution for this error or any other
method to calculate the correct band gap.
Thanks in advance.
With kind regards,
--
Alpa Dashora
_________________________________________________
Wien mailing list
w...@zeus.theochem.tuwien.ac.__at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
--
------------------------------__-----------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>
------------------------------__-----------
_________________________________________________
Wien mailing list
w...@zeus.theochem.tuwien.ac.__at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
--
Alpa Dashora
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
