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[PGanesh <pganesh@ciw.edu>]

Hi,

Thank you for the reply.

I am running abinit in parallel on AMD opteron machines.  I use mpif90 
compiler.  The machines have Rocks Linux in them.

I am expecting that the value of the integrated DOS difference between 
up and down spins on Cr1 should be almost zero for l=0,1,3,4 and equal 
to the moment M for l=2.  At Cr2, I should get similar answer except 
that for the d shell the difference is -M (since the structure is AF). I 
expect M ~ 1.5 Bohr. Magneton.

If I choose ratsph=2.1 a.u. on the Cr sites, what I get for the 
integrated LDOS is the following:

            l =                        0           1          2       
  3           4         
Cr1:  spin up                 0.09      3.05      2.54      0.03       0.01
        spin down            0.01      0.10       0.03      0.00      0.00

Cr2:  spin-up               0.09       3.05       0.89     0.03       0.01
        spin-down          0.01       0.10       0.07     0.00       0.00

A smaller value of ratsph would slightly reduce the magnitudes. This 
doesn't indicate my system to be in an AF structure. 

If I compute the moment on Cr1 and Cr2 by integrating the density within 
a cube (using cut3d and python program 'gz2.py' with minor modification) 
then I get M(Cr1) = 1.67 Bohr. mag. and M(Cr2) = -1.67 Bohr. Mag.  This 
shows I indeed have AF structure, suggesting either there is a bug in 
the LDOS computation when using prtdos=3 or I am not understanding the 
meaning of the variables correctly.

Thank you very much again.  (please look at the input file variables as 
pasted below).  Note I am not using nsppol=1, nspden=2 here. Do you 
think that might be part of the problem? I would expect that it only 
speeds up the calculation and the final result wouldn't change.

prtdos 3
natsph 2
iatsph 3 4
ratsph 2.1

natom 10
ntypat 3
znucl 82 24 8
nsppol 2

typat 1 1 2 2 3 3 3 3 3 3

acell     1.2855698460E+01  1.2855698460E+01  1.2855698460E+01
rprim     -0.5  0.5  0.5
          0.5  -0.5 0.5
          0.5   0.5 -0.5
xred          1.1504999938E+00  6.5049999375E-01  5.0000000000E-01
             6.5048665741E-01  1.1504866574E+00  5.0000000000E-01
             6.2025614800E-03  6.2025614800E-03  0.0000000000E+00
             5.0620256148E-01  5.0620256148E-01  0.0000000000E+00
             2.7330475522E-01  2.7335891390E-01  5.0000000000E-01
             7.7335891390E-01  7.7330475522E-01  5.0000000000E-01
             2.7330475522E-01  7.7330475522E-01 -5.4158675468E-05
             7.7335891390E-01  2.7335891390E-01  5.4158675468E-05
             7.5699325218E-01  7.5699325218E-01  0.0000000000E+00
             2.5699325218E-01  2.5699325218E-01  0.0000000000E+00
spinat    0.0        0.0    0.0
         0.0        0.0    0.0
         0.0        0.0    2.0
         0.0        0.0    -2.0
         0.0        0.0    0.0
         0.0        0.0    0.0
         0.0        0.0    0.0
         0.0        0.0    0.0
         0.0        0.0    0.0
         0.0        0.0    0.0

kptopt 1
tolwfr 1.0d-7
prtden 1
ngkpt 4 4 4
occopt 3
tsmear 0.01
shiftk 0.5 0.5 0.5
ecut 55
nstep 500
ixc 7


Ganesh



Matthieu Verstraete wrote:
> > It appears that for complicated structures with many atoms the 
> > prtdos=3 is not working right.  I am using v5.4.2.
> You haven't really described what you _do_ get. It could be that there 
> is a bug somewhere for the case of more than 1 atom type, but I would 
> be surprised. What are you expecting? Moments on the Cr only?
>
> And as usual nettiquette! platform, os, compiler, and are you running 
> in parallel?
>
> Matthieu