[Pw_forum] Re: a error when caculate phonon using version3.0!

hjlyw1983 hjlyw1983 hjlyw1983 at gmail.com
Thu Mar 30 12:43:51 CEST 2006


hello!
    My input file for pw.x as follow:
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='SnO',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/user56/pwwork/pseudo/',
    outdir='/pwscftmp/lyw/tmp/tmp1/'
 /
 &system
    ibrav=  6, celldm(1) =7.2662,celldm(3) =1.2784, nat=  4, ntyp= 2,
    ecutwfc =110,
 /
 &electrons
      mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Sn  118.69  Sn.cpi.UPF
 O   15.999  O.cpi.UPF
ATOMIC_POSITIONS {crystal}
 Sn 0.5 0.0 0.2345447
 Sn 0.0 0.5 0.7654553
 O  0.0 0.0 0.000
 O  0.5 0.5 0.000
K_POINTS {automatic}
8 8 6 0 0 0
Please help me! Thank you!
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