Re: [SIESTA-L] Band Structure and PDOS results not matching

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.

[SIESTA-L] Bands at lower energies

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

[SIESTA-L] wsf.band.max problem

Dear siesta users, How we can specify number of wfs.band.max for calculation of fatband? sincerely yours, maryam jamaati

Re: [SIESTA-L] mpirun run siesta

>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

[SIESTA-L] Zn pseodo error

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