Re: [SIESTA-L] Bug in bands.F ?

2007-02-05 Thread Vasilii Artyukhov 

Sorry, could you please explain this part in some more detail?

2007/2/2, Fabio Bernardini [EMAIL PROTECTED]:


Hello

In version 2.0 it seems there is a bug in Bands.F file.
When you run a spin polarized bandstructure
the values for the fermi energy in the first line of .bands
are wrong.
I think that the problem is in bands.F

   475 C Write Fermi energy
   476 if(nspin .eq. 2) thenWRONG ?
   477  write(iu,*) efs(1)/eV,efs(2)/eV
   478 else
   479  write(iu,*) ef/eV
   480 endif

I fixed the problem by in the following way

   475 C Write Fermi energy
   476 if((nspin .eq. 2).and.(fixspin)) then
   477  write(iu,*) efs(1)/eV,efs(2)/eV
   478 else
   479  write(iu,*) ef/eV
   480 endif

Fabio

[SIESTA-L] Bug in bands.F ?

2007-02-02 Thread Fabio Bernardini 
Hello

In version 2.0 it seems there is a bug in Bands.F file.
When you run a spin polarized bandstructure
the values for the fermi energy in the first line of .bands
are wrong.
I think that the problem is in bands.F

475 C Write Fermi energy
476 if(nspin .eq. 2) thenWRONG ?
477  write(iu,*) efs(1)/eV,efs(2)/eV
478 else
479  write(iu,*) ef/eV
480 endif

I fixed the problem by in the following way

475 C Write Fermi energy
476 if((nspin .eq. 2).and.(fixspin)) then
477  write(iu,*) efs(1)/eV,efs(2)/eV
478 else
479  write(iu,*) ef/eV
480 endif

Fabio