[Pw_forum] posting for gamma phonon

Hoonkyung Lee hkiee3 at snu.ac.kr
Thu Jul 17 03:28:34 CEST 2008


When I am calculating gamma phonon,
error message is as follows


     Program PHONON    v.3.2.3  starts ...
     Today is 16Jul2008 at 18:14: 3

     Parallel version (MPI)

     Number of processors in use:       2
     R & G space division:  proc/pool =    2

     Ultrasoft (Vanderbilt) Pseudopotentials

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

     stopping ...


What is the problem?
I have tried many times as inputph changes,
I can not succeed.
Please help me out!!!


Input files are as follows

#This is relaxing PW file
   &control
      prefix='H2'
      calculation='relax'
      restart_mode='from_scratch'
      pseudo_dir='$PSEUDO'
      outdir='./OUT'
      nstep=130
   /
   &system
      ibrav= 0, celldm(1) =1.889726878, nat=2, ntyp=1, nspin=1
      ecutwfc=35, occupations='smearing', degauss=0.0007353,
      starting_magnetization(1)=0.001
   /
   &electrons
    electron_maxstep=250
    mixing_mode = 'plain'
    mixing_beta = 0.01
    conv_thr = 1.0e-6
   /
   &ions
   /
ATOMIC_SPECIES
 H  1.008   H.pbe-van_bm.UPF
ATOMIC_POSITIONS {angstrom}
H  0.0  0.0  0.0
H  0.75  0.0  0.0
K_POINTS {automatic}
   1   1   1   0  0  0
CELL_PARAMETERS { cubic }
   11.00000  0.00000  0.00000
    0.00000  10.00000  0.00000
    0.00000  0.00000  10.00000

#This is gamma phonon file
 &inputph
  tr2_ph=1.0d-14,
  prefix='H2',
  epsil=.true.,
  amass(1)=1.008,
  outdir='$OUT/',
  fildyn='H2.dynG',
 /
0.0  0.0  0.0
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