[Pw_forum] Phonon calculation for UREA

Miao, Maosheng mmiao at wsu.edu
Thu Oct 5 20:00:50 CEST 2006


Hi, 

Thanks for helping me compile the program. Now I get into deeper
trouble. :-) I am doing phonon calculation for urea. The geometry was
optimized. But then program crash while I run ph.x. The input for phonon
calculation is:

phonons of Urea at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='UREA',
  epsil=.true.,
  amess(1)=12.011,
  amess(2)=14.007,
  amess(3)=15.999,
  amess(4)=1.008,
  outdir='./temp/',
  fildyn='UREA.dynG',
 /
0.0 0.0 0.0

The ph.x crashed and give error messgae like:


     Program PHONON    v.3.1.1  starts ...
     Today is  5Oct2006 at 10:14: 6 

     Parallel version (MPI)

     Number of processors in use:       4
     R & G space division:  proc/pool =    4

     Ultrasoft (Vanderbilt) Pseudopotentials

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from phq_readin : error #      4324
     reading inputph namelist
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

Can anybody show me what could be wrong?

Thanks,
Maosheng



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