[Pw_forum] Error in phonon calculation

[Vasse chis]

Dear Ali,

I've noticed that where you are supposed to write the atomic mass you've written the atomic number, i.e. instead of 
 /
ATOMIC_SPECIES
 La 57 La.UPF
 Fe 26 Fe.UPF


 O  8  O.UPF
 As 33 As.UPF

It should read,

 /
ATOMIC_SPECIES
 La 138.9055 La.UPF
 Fe 55.845 Fe.UPF


 O  15.9994  O.UPF
 As 74.9216 As.UPF

This correction might help?

Bests,
Vasse



From: tavana.ali at gmail.com
Date: Thu, 18 Nov 2010 16:32:37 +0330
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Error in phonon calculation


Yes, I am using 4.2.1
These are my input files:

======================================================
 &control
    calculation='scf'
    restart_mode='from_scratch',


    prefix='La',
    pseudo_dir = './',
    outdir='./tmp'
 /
 &system
    ibrav=6, celldm(1) =7.616, celldm(3) =2.168, nat=8, ntyp=4,
    nspin = 1,
    ecutwfc = 24.0, ecutrho = 240.0,


    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    conv_thr = 1.0e-10
    mixing_beta = 0.7 
 /
ATOMIC_SPECIES
 La 57 La.UPF
 Fe 26 Fe.UPF


 O  8  O.UPF
 As 33 As.UPF

ATOMIC_POSITIONS crystal
Fe       0.250000000   0.750000000   0.000000000
Fe       0.750000000   0.250000000   0.000000000
As       0.750000000   0.750000000   0.169696326


As       0.250000000   0.250000000   0.830303674
O        0.250000000   0.750000000   0.500000000
O        0.750000000   0.250000000   0.500000000
La       0.750000000   0.750000000   0.657729323
La       0.250000000   0.250000000   0.342270677



K_POINTS automatic
8 8 4 0 0 0
=====================================================
phonons at Gamma
 &inputph
  tr2_ph=1.0d-18,
  prefix='La',
  outdir='./tmp',
  fildyn='La.dyn',


  trans=.true.,
 /
0.0 0.0 0.0
======================================================

Bests,
Ali

-- 
Ali Tavana
PhD Candidate,
Magnet Research Lab. (MRL)
Sharif University of Technology,


Tehran, Iran.
Tel: +98 21 6616 4544
Fax:+98 21 4446 0799



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