This:
https://www.materialscloud.org/work/tools/qeinputgenerator
and reducing the mixing
On 30/11/2020 21:42, Sohail Ahmad via users wrote:
Dear QE users,
Please have a look at the scf file and suggest measures so as it could get
converge
calculation = 'scf',
restart_mode =
Dear QE users,
Please have a look at the scf file and suggest measures so as it could get
converge
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = 'NiCrSi',
pseudo_dir = '/home/sohail/pseudo',
outdir = './OUT',
/
ibrav = 2, a = 19.4833805946, b = 19.4833805946, c =
yes, I renamed that file and I had scf.out but it was completely empty.
Thanks for your advice. Definitely I try working in BURAI as what you
recommended.
On Sun, Nov 29, 2020 at 12:16 AM Husak Michal wrote:
> I expect you had renamed your input to scf.in ...
> I expect the scf.out was not
Hi,
I am doing band calculation for FeOOH unit cell. During band
calculation I am getting following error :
Error in routine find_bz_type (1):
Wrong ibrav
I used the same input file to do scf and nscf run which turn out to be fine.
Any suggestions on how to remove this error. I am using
