dear altruists,
while finding band structure for bilayer graphene, I used "ibrav=4"
now can somebody tell me why we use the value of ibrav =4 ???
I think this value indicates 3D structure of graphene which is actually
graphite not graphene.it would be helpful if somebody could explain
this...
Hello!
I am trying to extract the IR and Raman frequencies of my functionalized
frequencies. I have successfully done my geometry relaxation. However, when
I am doing the Phonon calculations it shows me this problem,
"Error in routine phq_readin (1):
no elec. field with metals"
I do not
Dear Pranay Biswas
Version 4.1.2 is outdated since six or seven years. I'm not even going to try
to understand your problem if you use such an old version of the code.
HTH
Giuseppe
On Tuesday, May 17, 2016 04:25:42 PM pranay biswas wrote:
> dear quantum espresso users,
> I'm new in this
dear quantum espresso users,
I'm new in this world.please help me
I'm trying to produce ultra soft pseudo potential for Titanium using QE
4.1.2.
given input is
title='Ti',
zed=22,
rel=0,
beta=0.5,
rlderiv=2.4,
eminld=-4.0,
emaxld=4.0,
deld=0.02d0,
nld=3,
config='[Ar] 3d2 4s2 ',
That part of the code (PP/src/partialdos.f90, line 165 and following) used
a nonstandard way (format descriptor "$") to write without advancing. Maybe
your compiler doesn't like it. The newer version uses the standard "
advance='no' " syntax.
Paolo
On Mon, May 16, 2016 at 10:54 PM, Eric Glen
