Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad
On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
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. 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
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
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
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
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
6 matches
Mail list logo
