Dear QE users,
I am calculating Hubbard parameters using hp.x executable in QE
distribution and getting error "Convergence has not been reached after
100 iterations!". After that I have changed the flag niter_max from 100
(default) to 1000, which rises another error quoted below
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 22
from hp_readin : error # 1
Wrong niter_max
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Checking possible solutions I get,
IF (niter_max.LT.1 .OR. niter_max.GT.maxter) &
CALL errore ('hp_readin', ' Wrong niter_max ', 1)
What is the value of "maxter" flag and how to change it? Is "maxter"
has some connection with "electron_maxstep" of PWSCF? Is there any other
way to solve this problem?
with many thanks and best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: [email protected], [email protected]
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