[Pw_forum] Can I get dVscf without scf-consistent procedure in the el-ph calculation?
Yingli Niu
niuyingli at gmail.com
Thu Sep 7 09:22:30 CEST 2006
Dear all,
I use espresso-3.0.
I ran example07 step by step, calculated Gamma q-point
electron-phonon interaction.
Part of my script was
cat > al.ph.in << EOF
phonons of Al at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='al',
amass(1)=26.98,
outdir='$TMP_DIR/',
fildyn='al.dyn'
/
0.0 0.0 1.0
EOF
That is to say, I didn't write:
fildvscf='aldv'
due to my carelessness.
So there was I/O preblem in el-ph calculation.
cat > al.elph.in << EOF
Al el-phonon at X
&inputph
tr2_ph=1.0d-14,
prefix='al',
fildvscf='aldv',
amass(1)=26.98,
outdir='$TMP_DIR/',
fildyn='al.dyn',
elph=.true.,
trans=.false.,
/
0.0 0.0 1.0
EOF
because it did not find the file aldv.
I know I should rerun the whole script.
Since the the linear response equations of phonon calculations had
been self-consistent. So I had got the wave functions and their
one-order correction in case.wfc and case.dwf files.
Can I make use of file case.wfc case.dwf or charge density file to
get aldv file (deltaVscf) without recalculate in the self-consistent
cycles?
--
Yingli Niu
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