Yambo Community Forum

Hello everybody,

I did all calculations in quantum espresso and yambo about a quantum dot using GW approximation, were only 1 kpoints were used.
I did also all kind of optimizations,
now, I am stuck in this error when I run ypp -F ypp_bands.in
this is the error
[INTERPOLATION] Number of shells: 17 ** On entry to CGETRF parameter number 4 had an illegal value

this is the input file


electrons # [R] Electrons (and holes)
bnds # [R] Bands
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
BANDS_steps=10 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 20.00000 # The bigger it is a higher number of shells is used
%QPkrange # generalized Kpoint/Band indices
1| 1| 59| 77|
%

%BKpts # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
0.33300 |0.00000 |0.00000 |
%

Dear S.Ayoub,

The alorithm is based on interpolation so you cannot think to interpolate having calculated the electronic structure with only one k point.
I so not know your system anyway, if you are interested in a band structure it means that you have an energy dispersion with respect kpoints, so
may be on kpoint only it is not enough to have an accurate description.

Best,

Daniele

yes sir, you are right

i fix the probleme by using 2 2 1 kpoints in QE,
thank you