guys, I need
your help. Thanking you in advance.
Satyananda Chab
CCNS Division,
Institute of Advance Study in Science and Technology
Guwahati
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Dear users
I am doing the phonon calculation, but in some q-point grid it did not
converge till 100 iteration.
Can any one tell, where to increase the number of iteration.
Thanking You,
--
Swetarekha Ram,
Research Scholar,
Dear Swetarekha,
You pl
On Mon, Dec 3, 2012 at 11:16 PM, wrote:
> For the first q-point it works, but for the last 2 q-points (maybe more)
> I get the following error message:
> Band Structure Calculation
> Davidson diagonalization with overlap
>
>
> %%%
Dear Gao Zhe,
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
Thanks for your kind response. I am calculating phonons for 4X4X4 q-mesh
for Ni2MnGa. But my calculations doesnot match previous papers. Is there
any chance of getting by increasing to 6X6X6 o
Dear Users,
I am trying to calculate the full phonon spectrum of a ferromagnetic alloy
but the results that I found are not matching with literature. So I want to
know
(1) How to assign 110-direction for a grid calculation?
(2)Whether calculating phonon spectrum from Gamma to X point along 110
Dear all,
When I tried to run the Ecut convergence test for Co2NiGa system , I got
segmentation errors like this:
writing the input file
doing calculation for Ecut = 50
running pw.x
./run_varyEcut: line 38: 2299 Segmentation fault pw.x <
input/Co2NiGa$Ecut.in > output/Co2NiGa_$Ecut.out
pw.x
Dear Sir,
I am using Quantum Espresso codes for materials modelling.
So, I want to be in your mailing list.
Yours truly,
Satyananda
Research Scholar
Gauhati University
email:csatya11 at gmail.com
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