Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad
On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha
wrote:
> Looks as if he is still using PRATT with a small mixing.
>
> As I said before, update to wien2k_14.2
>
> Am 07.12.2014 06:43, schrieb Muhammad Sajjad:
>
>> Dear F. Tran and P. Ba
Looks as if he is still using PRATT with a small mixing.
As I said before, update to wien2k_14.2
Am 07.12.2014 06:43, schrieb Muhammad Sajjad:
Dear F. Tran and P. Bala
The user Qaasim has some problem with his email and can not see your emails. I
am posting on his behalf.
The charge criteria
Dear F. Tran and P. Bala
The user Qaasim has some problem with his email and can not see your
emails. I am posting on his behalf.
The charge criteria is used (runsp_lapw -cc 0.1 -in1new 2 -i 200) with
Wirn2k 11 version.
Analysis of parameter:
The grep :DIS case.scf generates
:DIS
in SCFNi
Are you using wien2k_14.x ???
Am 05.12.2014 18:20, schrieb Qasim Mahmood:
Dear User
Could you please let me know what changes we can make to converge our
calculations with mBJ ( at50% doping). I have done almost all the steps
that i know, like to change mixing factor, switch to MSRI from PRAT
Hi,
Magnetic systems can be very difficult to converge and even
more with mBJ. But, without knowing more details it's difficult
to help you. Which criteria of convergence for energy (-ec) and
charge (-cc) are you using? During how many iterations
did you let the calculation running? You could als
Dear User
Could you please let me know what changes we can make to converge our
calculations with mBJ ( at50% doping). I have done almost all the steps
that i know, like to change mixing factor, switch to MSRI from PRATT within
6 to 10 cycles, use dense k-mesh etc.
My system is a magnetic ternary
Dear Prof. Blaha (and others),
Related to my previous messages, do you think that it would be useful to
change the mBJ parameters in order to get the experimental gap for the bulk
wurtzite InP with RKmax=5 and transfer them to the supercell keeping
RKmax=5 ?
It would not be the most elegant
Dear Prof. Blaha,
Thank you for your comments.
I have reasons to change the default parameters and I would like to
clarify some points:
1) All the structural parameters were taken from optimized WZ and ZB bulk
InP structures using the PBE potential.
2) The increase in the number o K-points
Reduce RKmax. It is ridiculous to start such a calculation with RKmax=9.
Probably convergence was spoiled by the occurrence of "ghostbands".
To do it right:
Do a simple wurzite structure.
Start with RKmax=5.5 (or even 5.0 ) (see
http://www.wien2k.at/reg_user/faq/rkmax.html) and do:
run_lapw
It is unlikely that anyone will be able to help without the
case.struct file (as a minimum). I suspect that you have something
wrong with the structure, for instance inappropriate symmetry,
distances, or similar. As a basic point, it is best to use the
defaults unless you have a good reason (one is
Dear Wien2k community,
We are trying do calculate the influence of zinc blend (ZB) stacking
faults on InP (sp semiconductor) wurtzite (WZ) systems using Wien2k 13. Our
first goal is to calculate the band gap change along the c-axis
(perpendicular to the interface between the two phases), simila
Dear all Wien users,
I am in very common scf convergence problem with nonmagnetic
hematite slab. Details of inputs are given below:
13 GGA, Cut-off = -9.0RmtKmax = 5.50, Global E-parameter = 0.30
Emin = -9.0, Emax = 2.5Mixing factor = 0.40
Gmax =14.0, K-points = 1
(2 2
You did not go through all the steps of the initialization -- at the
bottom of your struct file you have 0 symmetry elements.
Go back and do it again. Use MSEC mixing which you have in 7.3
On Tue, Apr 22, 2008 at 7:44 AM, swati chaudhury wrote:
> Dear all Wien users,
> I am in very comm
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