or
fail completely
On Fri, 2014-10-03 at 18:18 +, Li, Run wrote:
> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
out of memory, likely. projwfc.x may take as much memory as a scf calculation
P.
--
Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle
Scienze
Dear all,
I tried to use projwfc.x to produce PDOS and lowdin charges. Two of my systems
run into different problems while the others seemed okay. Could you please help
me figure out what is going on?
1. A 73 atom molecule Zn(II) Phthalocyanine tetrasulfonic acid in 3D
cell. PBE-D
Dear all,
I run into some problem trying to visualize the STM image with Xcrysden. I
followed the hands-on tutorial
(http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_postproc.pdf), used
pp.x to generate STM. However, I couldn't visualize the generated output
AlAs110-1.0.xsf as the
DOS?
On Thu, 2014-01-23 at 19:09 +, Li, Run wrote:
> I?m trying to calculate the DOS of graphene, but no matter what
> functional and pseudopotential I use, I keep getting DOS=0 about
> 1.4eV around Fermi level , even though the bands calculation can get
> the Dirac poin
Hi all,
I'm trying to calculate the DOS of graphene, but no matter what functional and
pseudopotential I use, I keep getting DOS=0 about 1.4eV around Fermi level ,
even though the bands calculation can get the Dirac point at K point, showing
the conduction band is touching the valence bands,
Hello,
I have a questions about relax and vc-relax using pw.x. I tried to use them to
optimize the geometry of graphite, and the atoms can barely move even though I
move them manually I can get lower energy. I'm not sure why.
For example, I take 7 layers of ABAB stacked grapheme, fix the
