[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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