a.
Here I wonder if I can use the phonon eigenvectors directly calculated from
'matdyn.x' as my polarization vector 'e^{\alpha}_{q,\eta}'.
Or do I have to re-normalize the eigenvectors by multiplying masses somehow?
Thank you.
JISEOK KIM, Ph.D.
Postdoctoral Research Ass
ver=.true.'.
(Of course I could restart from the 'reduce_io=.false.'.)
Could anyone share your experience how to reduce the I/O ?
I'm trying to run 4 group of q-points using 240 cores for each.
So I'm trying to run using total 960 cores which generates and writes total
5*
tr2_ph' and 'conv_thr' when doing
ph.x)
I'm not sure if the negative frequency indicates the 'real'
instability or not..
But as far as I understand from literatures this geometry is supposed
to be stable..
Also, I'm not sure if the 'vc-relax&
ldn't be a problem having considered that the 10~15A of
vacuum region usually is accepted. (Please correct me if I'm wrong.)
Could I ask what you mean by 'it is far from the Si-H system' ?
Thank you very much.
Best regards,
Jiseok Kim
On 9/5/12 2:51 AM, "pw_forum-request at
0.00
Total force = 0.000542 Total SCF correction = 0.02
Total force = 0.000520 Total SCF correction = 0.000001
-
I also previously tried without ecfixed, qcutz,
of Pw_forum digest..."
>
>
>Today's Topics:
>
> 1. Possible bug(?) in q2r.x when using FFT routine in ESSL
> (Jiseok Kim)
> 2. Re: Possible bug(?) in q2r.x when using FFT routineinESSL
> (Paolo Giannozzi)
> 3. Re: Join to group , confirmation # (Yu
for pw.x and (16x16x2)
q-points for ph.x. in the case of graphene or some two dimensional supercell
?
I guess it should not be matter but I just want to be sure ..
Thank you.
Sincerely,
JISEOK KIM, Ph.D.
Postdoctoral Research Associate
Department of Materials Science and Engineering
University
al'
amass(1) = 12.0107,
flfrc = '$NAME.881.fc'
flfrq = '$NAME.freq'
flvec = 'matdyn.modes'
q_in_band_form=.TRUE.
/
4
0.00 0.00 0.00 50 !G
0.288675 0.16 0.00 30 !M
0.192450 0.33 0.00 50 !K
r= '$OUT_DIR/',
fildyn= '$NAME.dyn',
ldisp = .true.,
nq1 = 8,
nq2 = 8,
nq3 = 1,
amass(1) = 12.0107,
/
EOF
= > ph.x
cat > $INPUT << EOF
&input
fildyn = '$NAME.dyn'
flfrc =
