amp;ELECTRONS
electron_maxstep = 500 ,
conv_thr = 1.0d-5 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
Please help me with this unexpected value of the binding energy value for
the cytosine? Any k
Dear all
How can i find charge value on individual atom in Quantum Espresso with
nonmagnetic calculations i.e. taking nspin=1 .Please suggest the necessary.
Thank you
Amita
Dept of Chemistry
Indian Institute of Technology Gandhinagar
___
Pw_forum mailin
Dear all
I am trying to relax the supercell of system LaCoO3(2*2*1) .The job was
running for 6 days and it has reached up to 700 electronic steps.Still i am
not getting any results.Why is it not converged.Please suggest the
necessary. This is my input file
&CONTROL
title = '
5995
O 10.099334741 6.547431495 1.983253098
O 12.719958923 8.084635320 6.411145995
K_POINTS automatic
2 2 2 0 0 0
On Thu, Oct 6, 2016 at 1:28 PM, Amita Sihag wrote:
> Dear sir
> It has worked.I really appreciate your help.
>
> Thank you
> Amita
> Department of c
Dear sir
It has worked.I really appreciate your help.
Thank you
Amita
Department of chemistry
Indian Institute of Technology Gandhinagar
Gujrat,India
On Tue, Oct 4, 2016 at 3:45 PM, Amita Sihag wrote:
> Dear all
> I am trying to converge a supercell(2*2*1) of LaCoO3. The system
Dear all
I am trying to converge a supercell(2*2*1) of LaCoO3. The system is not
converged even after 500 iterations and 6 days. It is not achieving
convergence after so long.Please suggest the necessary. It will be a great
help.I am posting the input file of system
&CONTROL
