[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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