[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
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Re: [QE-users] maxster increasing for phonon convergence

[Paolo Giannozzi]

On 6/28/23 06:32, Esmaeili via users wrote:

However, It is question for me why changing maxter does not control the 
maximum number of iterations!


it does. Did you recompile?

Paolo


Asghar

On Mon, 05 Tir 1402 11:43 PM, 
Abiodun Odusanya  wrote:


Hi,

Try reducing alpha_mix(1) to 0.1 and increase nmix_ph to 8, that
should solve the problem if your structure is well relaxed.

Abiodun Odusanya

Graduate Assistant of Mechanical Engineering

North Carolina A & T State University

1601 East Market Street

Greensboro, NC 27411

On Mon, Jun 26, 2023, 3:42 PM Esmaeili via users
mailto:users@lists.quantum-espresso.org>> wrote:

​Dear developers,
I'm using qe-7.1. To obtain convergence using pH.x, I increased
maxster in phonon/PH/phcom.f90 from 100 to 250 but the run is
also terminating at 100 iteration without convergence!
I repeated maxster adjusting several times but the number of
iterations doesn't increase.
Would you please let me know how can I increase the number of
iteration in pH.x?

Yours Sincerely,
Asghar
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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