[Thermo_pw-forum] Elastci constant of Al

[Mohamed Elfatih Daoud]

Hello,


I am trying to calculate the elastic constants of Al but I keep getting the following error:

 Error in routine thermo_readin (19):
     reading input_thermo namelist

Input file:
&CONTROL
  calculation = 'scf'
  outdir = './out/'
  prefix = 'Al'
  restart_mode='from_scratch'
  pseudo_dir = '/l/proj/kunf0049/Daoud/Al/PP/'

/
&SYSTEM
  ecutwfc =   3.0000000000d+01
  ibrav= 0,
  nat = 4
  ntyp = 1

/
&ELECTRONS
  conv_thr =   8.0000000000d-8

/
ATOMIC_SPECIES
Al     26.981538 Al.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Al           0.0000000000       0.0000000000       0.0000000000
Al           0.0000000000       0.5000000000       0.5000000000
Al           0.5000000000       0.0000000000       0.5000000000
Al           0.5000000000       0.5000000000       0.0000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS (alat)
   4.043508862   0.000000000   0.000000000
   0.000000000   4.043508862   0.000000000
   0.000000000   0.000000000   4.043508862

thermo_control:
&INPUT_THERMO
 what='mur_lc_elastic_constants',
  frozen_ions=.TRUE.
  Set continue_zero_ibrav=.TRUE.
 /

Your immediate response will be much appreciated




Mohamed E.Daoud

Ph.D. Candidate

Department of Physics, College of Arts and Sciences

Khalifa University

P O Box 127788, Abu Dhabi, UAE

100061429 at ku.ac.a








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