Please, any insight would be much appreciated.
Thank you,
Hank Seeley
On 2016/07/22 14:13, Henry J Seeley wrote:
> Hello QuantumEspresso community,
>
> I finished performing some spin-orbit calculations on Lead Sulfide,
> and I'm now attempting to separate out the electron bands
Of course I meant to include that I used the following in 'SYSTEM':
"
noncolin = .true. ,
lspinorb = .true. ,
"
Sorry,
Hank Seeley
On 2016/07/22 14:13, Henry J Seeley wrote:
> Hello QuantumEspresso community,
>
> I finished performing some spin-orbit calculati
Hello QuantumEspresso community,
I finished performing some spin-orbit calculations on Lead Sulfide, and
I'm now attempting to separate out the electron bands with respect to
their spins (up/down). Using 'bands.x' with the 'spin_component' option,
I hoped to receive spin up or down
computes the all-electron
> charge density on a line of points in real space. One might use code
> "pp.x" to plot the PAW charge density in 3D, but a very dense FFT grid
> is required to have a decent representation. Extending the codes to
> wavefunctions shouldn't be
: Rm. 300 Olin
> Physical Lab
>
> On Sat, Apr 16, 2016 at 12:39 PM, Henry J Seeley <hsee...@uoregon.edu>
> wrote:
>
>> Thank you Natalie,
>>
>> I've already used projwfc.x for these systems without the 'pawproj'
>> option; I didn't realize I
Does it work for a simple 2-atom PbS cell? Paolo
>>
>> Il 11/apr/2016 08:07 PM, "Henry J Seeley" <hsee...@uoregon.edu> ha
>> scritto:
>>
>>> Hello all,
>>>
>>> I keep getting a mysterious error when trying to use the option
&g
Hello all,
I keep getting a mysterious error when trying to use the option
'-pw2casino' on my nscf calculations in an attempt to obtain the
wavefunctions for my system. All other calculations run smoothly, it's
only when I use pw2casino that I get this error, which occurs
immediately after
Hello,
I'm sorry to send out so many messages the past couple days, but I keep
running into problems!
For my scf calculation I used the "crystal_b" k-vectors:
0.5 -0.5 0.0 50 ! K
0.0 0.0 0.0 0 ! G
0.0 0.0 0.0 50 ! G
0.0 0.5 0.0 0 ! M
0.0 0.0 0.0 25 ! G
0.0 0.0
e input flag lsym=.true. ?
> stefano
>
> On 15/01/2016 02:47, Henry J Seeley wrote:
>> Stefano (or anyone else who may know a solution to this issue),
>>
>> I uncommented the write line, and used "make pp" to remake my bands.x
>> executable, but I am
y do the
> wrong assignment
> 2) if this is the origin of the problem i would try to play with
> the
> threshold to induce the code to make the proper assignment
>
> using a finer k point grid should also work but I would say that 15
> points in a 20-30 atom cell should
> using a finer k point grid should also work but I would say that 15
> points in a 20-30 atom cell should already be enough !
>
>good luck,
>
>stefano
>
> On 13/01/2016 21:52, Henry J Seeley wrote:
>> Hello everyone,
>>
>> I'm using bands
Hello everyone,
I'm using bands.x to assign eigenvalues to specific bands of PbS. I have
fairly large supercells (20-30 atoms), so my bands are dense with lots
of crossings. When I run bands.x it incorrectly assigns bands resulting
in erratic band diagrams (e.g., bands suddenly jump across the
You have set your atomic coordinates to the crystal coordinates:
ATOMIC_POSITIONS >>>crystal<<<
P -0.89832 0.89832 0.91944
P -0.39832 0.39832 0.58056
P -0.10168 0.10168 0.08056
P 0.10168 0.89832 0.91944
P -0.10168 1.10168 0.08056
P -0.60168 0.60168 0.41944
P -0.39832 1.39832 0.58056
P
res just
> one (for example
> several weeks ago it was reported a similar problem running average.x
> on many cpus, that
> was simply solved by running it on just one cpu).
>
> Giovanni
>
>
>> On 25 Oct 2015, at 01:59, Henry J Seeley <hsee...@uoregon.edu> wrote:
Dear Users,
I've been using pp.x to obtain ILDOS/PDOS/PSI^2 information, and I'm a
little surprised by how long it takes for the processing to finish. I've
used a variety of the pp.x features, and although each pp.x takes only a
couple minutes to finish, when running many of them to obtain
more expensive, CPU-wise)
>
> It they are not, it's because there is not enough vacuum.
>
> Try it...
> nicola
>
>
>
> On 20/10/2015 18:34, Henry J Seeley wrote:
>> Dear Users,
>>
>> I'm doing calculations to obtain the surfa
Dear Users,
I'm doing calculations to obtain the surface energy for a variety of
different crystal surfaces, so I'm running both bulk and slab
calculations of my systems.
I've been under the impression that I should be using k-grids of the
type NxNx1 for slab calculations, according to what
e not eigen states of system and
> QE uses total angular momentum (j), please see,
> A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106
>
> Best,
>
> On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley <hsee...@uoregon.edu>
> wrote:
>
>> Dear Users,
>>
Dear Users,
I'm having some difficulty understanding the what the output files from
projwfc.x are actually showing. I've searched through the forum and
couldn't find a very informative answer regarding this question. The
projwfc.x input file documentation is not very helpful either, but
Dear users,
I have been using PWscf/Quantum Espresso for a couple months now, so
although I'm familiar with the input/output formats and the parameters
for calculations, I'm pretty oblivious to the inner workings of the
program.
I'm attempting to calculate the (local) density of states for
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