[QE-users] [External Email] Query regarding SCF input file

[Hari Paudyal]

Hi Poonam,

>From your discussion, it looks like you did 'relax' calculation, so your
lattice vectors are not changed. I think you should do 'vc-relax' to
minimize stress/pressure so that you will get relaxed lattice vectors and
atomic position. In addition to this, it also matters sometimes in the
convergence with what value of the 'starting_magnetization' you start. If
you know this value from vasp calculation, you can start with that for the
specific atoms.

I hope this helps.

Best,
Hari Paudyal
Binghamton university, SUNY

On Wed, Jun 24, 2020 at 1:15 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> Dear QE users,
> I want to discuss with you something. I want to do band structure and dos
> calculations for one material. I have a VASP input file for the same. I
> converted that file into the QE input file. While performing the
> spin-polarized calculation I am not able to achieve the convergence,
> "convergence not achieved after 100 iterations", this type of msg I got in
> relax as well as SCF.out file. I read most of the previous post, I changed
> ecut, k points, diagonalization, mixing beta but nothing works out.
>
> Finally, I started with  spin1 unpolarised calculation, After applying the
> relax calculations in this case, I obtained the new atomic positions and I
> did the spin polarised calculations on the newly obtained atomic positions. I
> found calculations are conversing but I am not sure:
> 1. Is this way of proceeding further is correct?
> 2. When I calculated the force on this atomic positions  for spin
> polarised calculations
>
> Total force =     0.418148     Total SCF correction =     0.000066
> Computing stress (Cartesian axis) and pressure
>   total   stress  (Ry/bohr**3)                   (kbar)     P=      104.71
>    0.00059848   0.00000000   0.00000000           88.04        0.00
>  0.00
>    0.00000000   0.00059848   0.00000000            0.00       88.04
>  0.00
>    0.00000000  -0.00000000   0.00093838            0.00       -0.00
>  138.04
> I relaxed  this system again in a spin-polarized case, but if I am
> proceeding further with the relax position that I obtained
> here, I am not able to achieve convergence!!
> I don't have so much exposer to everything, Please suggest something.
> Warm regards,
> Poonam S
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
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