[Pw_forum] from phq_readin : error # 1 , no elec. field with metals
玮 王
wangweiphysics at yahoo.com.cn
Sat Apr 25 17:39:28 CEST 2009
Dear all,
I want to calculate phonon frequencies at Gamma for superconductor KOs2O6, according to the example02, first I run scf calculation using pw.x command without any error, but when I perform the phonon calculation, the error appears as forrows:
from phq_readin: error # 1
no elec. field with metals
Who can tell me why? Thank you very much!
The input files as follows:
kos2o6.scf.in
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/ww/data/kos2o6/' ,
wfcdir = '/home/ww/data/kos2o6/' ,
pseudo_dir = '/home/ww/PWscf/pseudo/' ,
prefix = 'kos2o6' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 19.0945,
nat = 18,
ntyp = 3,
ecutwfc = 60 ,
ecutrho = 600 ,
occupations = 'smearing' ,
degauss = 0.03
smearing = 'gauss' ,
/
&ELECTRONS
conv_thr = 1.0D-8 ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
K 39.10000 K.pbe-sp.UPF
Os 190.20000 Os.pbe-n-van.UPF
O 16.00000 O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
....
K_POINTS {automatic}
10 10 10 0 0 0
kos2o6.phG.in:
phonons of kos2o6 at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='kos2o6',
epsil=.true.,
amass(1)=39.10,
amass(2)=190.2,
amass(3)=16.00,
outdir='/home/ww/data/kos2o6/',
fildyn='kos2o6.dynG',
/
0.0 0.0 0.0
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