Re: [QE-users] SCF convergence not achieved after 100 steps

2021-03-15 Thread Pausali Nandi
| email **yun.w...@griffith.edu.au* > > > https://experts.griffith.edu.au/9808-yun-wang > > Griffith University - CRICOS Provider Number 00233E > PRIVILEGED - PRIVATE AND CONFIDENTIAL > > ------ > *From:* users on behalf of > Pausali Nand

Re: [QE-users] SCF convergence not achieved after 100 steps

2021-03-15 Thread Pausali Nandi
Dear Users, Even after increasing the eectron_maxstep to 1000, the system didn't converge. Please help me in this matter On Sun, Mar 14, 2021 at 10:15 AM Pausali Nandi wrote: > Dear Soumyadeep, > Thank you for your kind response. I will try to run the calculations with > th

Re: [QE-users] SCF convergence not achieved after 100 steps

2021-03-13 Thread Pausali Nandi
-------- > > On 13-03-2021 22:43, Pausali Nandi wrote: > > Requesting Users to kindly help me out with this > > > > On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi > > wrote: > > > >> Dear Users, > >>

Re: [QE-users] SCF convergence not achieved after 100 steps

2021-03-13 Thread Pausali Nandi
Requesting Users to kindly help me out with this On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi wrote: > Dear Users, > I am trying to relax the ions and cell parameters of WSe0.94Nb0.06 sample, > but I am unable to get SCF convergence for the system. Kindly help me with > this. I

[QE-users] SCF convergence not achieved after 100 steps

2021-03-13 Thread Pausali Nandi
Dear Users, I am trying to relax the ions and cell parameters of WSe0.94Nb0.06 sample, but I am unable to get SCF convergence for the system. Kindly help me with this. I am attaching the input file along with this email. Thanks and Regards, -- Pausali Nandi M.Tech Functional Materials