[QE-users] Error in routine tqli (200): too many iterations

[Jing Lian Ng]

Hello all,

I am currently trying to simulate a melt-quench process on a catalyst
surface using NVT BOMD. From what I understand in cp.x documentation, it is
necessary to first relax the system (with either pw.x or cp.x) and then
introduce some random displacement via cp.x. My calculation returns the
error below when I am trying to introduce random displacement in my relaxed
structure:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  tqli (200):
      too many iterations
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Attached below are part of my input script:

###############################################
&SYSTEM
   ntyp             = 4
   nat              = 64
   ibrav            = 0
   ecutwfc         = 90
   ecutrho         = 360
   nr1b            = 24
   nr2b            = 24
   nr3b            = 24
   occupations     = 'ensemble'
   smearing        = 'gaussian'
   nspin           = 2
   starting_magnetization(1) = 0.5
   starting_magnetization(2) = -0.5
   starting_magnetization(3) = 0
   starting_magnetization(4) = 0
/
&ELECTRONS
   electron_dynamics = 'cg'
/
&IONS
   ion_dynamics = 'none'
   tranp = .true.     !randomize atom position
   amprp = 0.03       !amplitude for randomization
#################################################

I have been struggling with this error for several days, any advice is
appreciated, thanks!

Best,
Jing Lian Ng
1st year graduate student in University of Texas, Austin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230628/75c6b9b6/attachment.html>