> On 27 Jan 2016, at 16:44, Karim Elgammal wrote:
>
> thank you so much,
> I have done it on the output PP files in a weighed way as the header in
> average.x says, and it worked..
> only to confirm what I got, please correct me if I am wrong.
> the first column is the z direction in bohr unit
> On 26 Jan 2016, at 20:02, Paolo Giannozzi wrote:
>
>
> One should obtain the same numbers - within the errors due to roundoff,
> though - in serial, OpenMP, MPI execution, and on different machines, and
> with different compilers and mathematical libraries.
>
> ... actually, only at exact
thank you so much,
I have done it on the output PP files in a weighed way as the header in
average.x says, and it worked..
only to confirm what I got, please correct me if I am wrong.
the first column is the z direction in bohr unit
the second is the average electronic charge at this specific point
You are giving as an output the xsf (XCrysDen format) version of the 3D FFT
file, whereas the input should be the output of pp.x (the name is associated
with the fileplot variable in the INPUTPP nameless of pp.x)
Giovanni
> On 27 Jan 2016, at 16:28, Karim Elgammal wrote:
>
> Dears;
> I am tr
Dears;
I am trying to get the delta Rho (charge differences) along the z
direction, I want to plot it vs. z value.
so, I am using average.x on the delta rho mesh file, but I get this
forrtl: severe (174): SIGSEGV, segmentation fault occurred
the inputs are here: https://copy.com/aVW4xU8YzO6yvjuR
Dear Elliot,
If I understand your question correctly, then plot_num=11 (electrostatic
potential) with pp.x should give you that information. If you do a 1D plot
along the surface normal and the potential does not become flat in the vacuum
region, then there is a net dipole.
Best regards,
-uli
Dear All,
How does one know or can one tell from the content of the output file of
a full geometry optimization calculation (relax) that there's a net
surface dipole density in an asymmetric system for adsorption studies.
For eg. CO adsorbed on only one side of a nickel slab.
Thank you.
Kind Rega
Dear Gosia,
as far as I know the naming scheme of files in the $prefix.save
directory is that the .xml extension refers to (iotk-written) textual XML
files, while .dat refers to binary files (probably still written in iotk fmt)
Since magnetization is stored binary (I guess), the files dumped
If you try to open PP/src/plotband.f90, you discover that, at the point where
bands are written to file:
IF (.NOT.exist_rap) THEN
!
! Here the symmetry analysis has not been done. So simply save the bands
! on output. The odd one from left to right, the even one from right to
! left.
!
….. W
While using plotband.x i am getting some strange band structuremy band
structure (.ps) is good enough but
.xmgr file is divided into three diff parts and getting
.xmgr 1.1.xmgr 2.1.xmgr 3.1I never faced such difficiulty before, have been
using for long timeHow to merge these and why i am getti
Because the image resolution is extremely low, could you please explain what
are the green and red curve in Fig. 3? Moreover, it is not really clear
what are these extra states of the 2x2x2 supercell you are worried about and
why you think that the Siesta calculations are accurate, whereas those
Dear Quantum Espresso Users and Developers,
I faced the following problem trying to calculate the band structure for
my system:
I did my scf calculations including SO with non-zero starting
magnetization.
Then I tried to calculate the band structure, and the program crashed
due to the lack
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