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
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
Hi,
Most likely the problem is due to the Newton iteration procedure in brj.f
which does not stop. Replace this subroutine by the one that I attached
(it is based on an analytical representation of the solution).
By the way, it is nonsense to calculate the average of grad rho/rho when
there is v
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 B
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 f
, October 18, 2013 3:36 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw0 hang with mbj calculation for slab
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
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