<div dir="ltr">Hello all,<br><div><br></div><div>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:</div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  tqli (200):<br>      too many iterations<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>Attached below are part of my input script:</div><div><br></div><div>###############################################</div><div>&SYSTEM<br>   ntyp             = 4<br>   nat              = 64<br>   ibrav            = 0<br>   ecutwfc         = 90<br>   ecutrho         = 360<br>   nr1b            = 24<br>   nr2b            = 24<br>   nr3b            = 24<br>   occupations     = 'ensemble'<br>   smearing        = 'gaussian'<br>   nspin           = 2<br>   starting_magnetization(1) = 0.5<br>   starting_magnetization(2) = -0.5<br>   starting_magnetization(3) = 0<br>   starting_magnetization(4) = 0<br>/<br>&ELECTRONS<br>   electron_dynamics = 'cg'<br>/<br>&IONS<br>   ion_dynamics = 'none'<br>   tranp = .true.     !randomize atom position<br>   amprp = 0.03       !amplitude for randomization<br></div><div>#################################################</div><div><br></div><div>I have been struggling with this error for several days, any advice is appreciated, thanks!</div><div><br></div><div>Best,</div><div>Jing Lian Ng</div><div>1st year graduate student in University of Texas, Austin</div></div>