[Pw_forum] about the option "ocupations = 'from_input'"

[Griselda Garcia]

Dear PW's users,

We are new users of PWscf program and we are having troubles to set up 
calculations on small Pd clusters.

We want to use the occupation given in the input instead of 
occupation='smearing' option but we do not know how to write the 
corresponding lines in the right way; we just obtain the message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup:   error  #
      strange occupations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


      stopping ...

In some of the examples given with the code, we found some references to this 
options but we could really do not understand them.

In the input file we should put the lines
OCCUPATIONS
AA BB CC DD

(and in the spin-polarized case we should put two lines, one for each spin 
type.)

Which is the meaning of AA, BB, CC, DD?? ... is the total s-charge, p-charge, 
d-charge and f-charge? or are the occupation of each bands (related to nbns)?

We had trying putting, for Pd for instance ([Kr]4d10),
OCCUPATIONS
0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0
0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0

but the message was the showed above.

We tried to find some comment about this topic in the mailing list but we did 
not find nothing.

In the attach file we send onde of the input that we use.

Thanks a lot!! ... your help will be very welcome.

Regards, Jose and Griselda.
-------------- next part --------------
 &CONTROL
                       title = 'Un dimero de Paladio PBE' ,
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jrogan/ab-initio/PWscf/pseudo/' ,
                      prefix = 'Pd' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 0,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 90 ,
                     ecutrho = 360 ,
		     nosym   = .true. ,
   		 occupations = 'from_input',
                        nbnd = 8 ,
                       nspin = 2,
   starting_magnetization(1) = 0.5d0,
/
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
 &IONS
                     upscale = 10 ,
 /
 CELL_PARAMETERS cubic
     32.000000000    0.000000000    0.000000000
      0.000000000   32.000000000    0.000000000
      0.000000000    0.000000000   32.000000000
ATOMIC_SPECIES
   Pd  106.42  Pd.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom 
   Pd      9.20000000    8.00000000    8.00000000 1 1 1
   Pd      6.80000000    8.00000000    8.00000000 1 1 1
K_POINTS AUTOMATIC
1 1 1 0 0 0
OCCUPATIONS
0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0 
0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0