cdte.nm.in 文件
vibrations of cdte
&inputph
tr2_ph=1.0d-15,
prefix='cdte',
amass(1)=112.4100037,
amass(2)=127.5999985,
asr=.true.,
zue=.true.,
epsil=.true.,
trans=.true.,
outdir='/home/psi/sunwang/qe-6.1/tempdir/',
fildyn='cdte.dyn.xml',
/
0.0 0.0 0.0
cdte.dynmat.in文件
&input
fildyn='cdte.dyn.xml', asr='simple', q(1)=0.5 , q(2)=0.5 , q(3)=0.50,
/
报的错误是error in routine matdyn(5010)
reading the namelist....