[Pw_forum] phonon calculation

premlata pandit lataprem29 at gmail.com
Thu Sep 11 13:41:16 CEST 2008


respected  sir ,

i calculating phonon for Na2S, in parallel process, the input files are
na2s.scf.in


 &CONTROL
               calculation = 'scf' ,
              restart_mode = 'from_scratch' ,
                    outdir = './OUT',
                pseudo_dir = '/root/bipul/espresso-4.0.1/pseudo/Na2S',
                     prefix = 'Na2S',
             etot_conv_thr = 1.0d-5 ,
             forc_conv_thr = 1.0d-4 ,
                   tstress = .true. ,
                   tprnfor = .true. ,
                        dt = 80
 /
 &SYSTEM
                     ibrav = 2,
                 celldm(1) =  12.41600,
                       nat = 3,
                      ntyp = 2 ,
                   ecutwfc = 28,
                   ecutrho = 600,
                  occupations = 'smearing' , smearing = 'methfessel-paxton',
                   degauss = 0.01
 /
 &ELECTRONS
               mixing_beta = 0.5 ,
            conv_thr =  1.0d-8
           diagonalization = 'david' ,
 /
 &IONS
 /
ATOMIC_SPECIES
 S  32.066  S.pw91-van_ak.UPF
 Na 22.988  Na.pw91-sp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
S  0.0 0.0 0.0
Na 0.25 0.25 0.25
Na 0.75 0.75 0.75
K_POINTS automatic
  8 8 8 1 1 1

and na2S.ph.in <http://na2s.ph.in/>

 phonons of Na2S
 &inputph
   tr2_ph=1.0d-12,
   alpha_mix(1)=0.7,
    prefix='Na2S',
!  fildvscf='na2sdv',
  amass(1)=32.066,
  amass(2)=22.988,
  outdir='./OUT',
  fildyn='na2s.dyn',
! elph=.true.,
!  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=4, nq3=4
 /

first ,i run mpd & command then we run na2s.scf.in file with mpirun -np 2
/root/bipul/parallel/esspresso-cvs/bin/pw.x command
this file will be run
but when i  run na2s.ph.in file with this command , it show error
 from  read_namelists  : error #         1
      reading namelist control

sir , i check all things but, i can not find where is mistake
any one suggest me where is mistake

thank you sir


-- 
Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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