part of INPUT in the scf .in is below
&SYSTEM
nat=162,
ntyp = 2,
degauss = 0.02,
nspin = 2,
ecutwfc = 100,
ibrav = 0,
nbnd=1000,
occupations = 'smearing',
smearing = 'mp',
starting_magnetization(1)=0.5,
starting_magnetization(2)=0.0,
/
&ELECTRONS
conv_thr = 1e-10,
mixing_beta = 0.3,
electron_maxstep = 900,
mixing_mode='local-TF',
mixing_ndim=10,
Thank you
Jayangani
________________________________
From: [email protected] <[email protected]> on behalf of
Ranasinghe, Jayangani <[email protected]>
Sent: Friday, August 25, 2017 4:26 PM
To: [email protected]
Subject: [Pw_forum] convergence issue
Dear QE developers and experts
I am trying to do third order force constant calculation in a 3x3x3 supercell.
I have 190 input files and I am continuing the scf runs for each. I have set
the convergence criteria 1.0E-10. However SCF run doesn't stop after this is
achieved. As copied below ethr went to 10^-11 at 108 th step and decreased
10^-14 by 900th step. But didn't stop. My problem is why this is happening and
how to control the convergence criteria to meet the given threshold.?
I played with mixing_mode, mixing_ndim etc... but it didn't help
Thank you
Jayangani
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
