[PW_Forum] Phonon Calculation Problem
John B Burdette
burde1jb at cmich.edu
Mon Jul 18 17:13:27 CEST 2005
Dear all,
I am trying to run ph.x for phonon calculations of TiO2
in rutile form. However, when I have created my input file,
along with already running the TiO2 through the pw.x program,
I receive the following error:
Ultrasoft (Vanderbilt) Pseudopotentials
Reading file TiO2.save ...
read complete
Reading file TiO2.save ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%
from read_restart_pseudo : error # 1
wrong size
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%
Now, the only other situation on this forum in which this
occurred was solved by increasing the number of points in the
atomic mesh in Modules/parameters.f90 to beyond the number
grid points in the pseudpotentials being used. My ndmx in
parameters.f90 is set to 2500 while the pseudopotential grid
points are at 2199 at most. So this is not the problem. Can
anyone help me?
Best regards,
John Burdette
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