Dear Mansoureh,
A better way to put the graphs into WORD is to first convert the eps
file into png (or other format like jpg. Personally I prefer png for its
small file size and lossless compression). To do this, if you are
Windows user, Photoshop will work fine. If you use Linux, GIMP can also
f it is ultrasoft, and your nr1b is not
> really that good, that could explain it right away.
>
>
> nicola
>
>
>
> Lawrence Lee wrote:
> > Dear all,
> >
> > Since my calculation is really simple, I am not going to attach
Dear all,
Since my calculation is really simple, I am not going to attach my input
file here. I use the QE-3.1.1 code, and perform scf calculation using
pw.x on a 64-atom cell, which has a perfect fcc structure, using only
the gamma point. I obtain a stress tensor then.
Later on I use exactly
Dear all,
I have serveral problems about pw.x.
The performance of pw.x running in parallel under inter-node, is unreasonbly
poor (about 25%). Later, I type sar to check, and find that something called
"contextswitch" appears very frequently. But when pw.x is run under intra-node
process, the
Dear Paolo,
Thanks very much for your answering. But I still do not fully understand your
answers about fractional occupation.
In my example, some may use [Ne]3s1.5 for Mg. And you said that this is for
computational convenience. Can you elaborate more on this point?
By the way, if this
Dear all,
I have serveral questions about PP generation. Please forgive me if there are
any stupid question as I am a new in this field.
(1)
Comparing Rabe-Rappe-Kaxiras-Joannopoulos and Troullier-Martin pseudization, it
seems that the former is simpler. But actually which one is better? Do
Dear sir / madam,
I am a new user of pwscf. I know that pw can do molecular dynamics. What is the
difference between that and CPMD?
Besides, do you know how to restart the run in pw.x? For example, if I have
made a run of 400 steps with dt = 20 atomic time unit, but now I find it
