[Pw_forum] phonon calculation for silicon

mohnish pandey mohnish.iitk at gmail.com
Tue Mar 30 06:47:31 CEST 2010


Dear QE users,
                        I am trying to do the example 2(phonon dispersion
relation) but I am getting some error. I am pasting my input and output file
below. Please tell me where I am going wrong.
Thanks a lot in advance.
MOHNISH

*INPUT FOR SCF CALCULATION*

&control
    calculation='scf',
    restart_mode='restart',
    prefix='si'
    pseudo_dir = '/home/rajpala/Desktop/phonon',
    outdir='/home/rajpala/Desktop/phonon'
 /
 &system
    ibrav = 2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc = 30.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  SiPBE-rrkj.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS (automatic)
  6 6 6 0 0 0

*INPUT FOR PH.X *

&INPUTPH
  amass(1)=28.086
  outdir='/home/rajpala/Desktop/phonon'
  prefix='si'
  tr2_ph=1.0d-14
  fildyn='si.dynG
  epsil=.true.
 /
0.0 0.0 0.0

*OUTPUT*

Program PHONON    v.4.1.1  starts ...
     Today is 29Mar2010 at 11:24:23

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p0_16851:  p4_error: : 0

-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100330/dc40b441/attachment.htm 


More information about the Pw_forum mailing list