Dear SIESTA users
I'm trying to produce DOS for Zn. But my job stopped with this error:GHOST:
WARNING: Ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: WARNING: Ghost states have been detected
KBgen: WARNING: Some par
>From your arch.make file it seems you are using OpenMPI. However you are
linking blacs_intelmpi.
Secondly, are you sure mpirun is
/public/software/openmpi-intel/bin/mpirun ?
2018-01-31 2:33 GMT+01:00 王亮 :
> Sorry It is fdf file, not fdd file. And the complete command can't be
> shown above.
> m
Dear siesta users,
How we can specify number of wfs.band.max for calculation of fatband?
sincerely yours,
maryam jamaati
Dear all Siesta users,
I am trying to calculate and reproduce the band structure for a certain 2D
system. The band structure of the system has already been calculated using
a different software and published. Even though the band structure remains
the same when calculated using Siesta, the bands a
If I run your system without performing cell relaxations I find the
attached eigenvalues (for the Monkhorst-Pack grid).
In this case there is *only* a bandgab of ~0.5 eV. Provided that the
cell-relaxation does not change the spectrum drastically then this is what
you should suspect in the PDOS.
Se