The ABINIT Users Mailing List ( CLOSED )

[Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>]

Hello Everyone,

I am trying to get the PDOS for the compound SrI2 doped with Eu.  The unit cell has 24 atoms with 16 I and 8 Sr atoms of which 1 is replaced with a Eu atom.  I am using TM pseudopotentials downloaded from the ABINIT website. 

I find that when I use the prtdos 3 option to get the projected DOS of atoms (tetrahedron method) ABINIT incorrectly reports that the the spin down channel is almost empty whereas the spin up channel has been populated.  Whereas when I use the prtdos 1 option I get a total DOS which shows that the spin up/down channel are both populated.  I saw in the mailing list that there was a discussion about prtdos 3 option (tetrahedron method) sometime in October 2007 but I am not sure if there has been a patch to the possible mentioned in the mailing list discussions.

could anyone please suggest what is the best way to get correct projected DOS in this case ?

I am using the parallel version of abinit 4.6.5 on a linux cluster.

----------input file --------

nband 252
kptopt 1          # Option for the automatic generation of k points,
                  
nshiftk 1
shiftk  0.0 0.0 0.0  # These shifts will be the same for all grids
ngkpt  4 4 4

toldfe  1.0d-6

#LSDA calculation
nsppol 2
nspinor 1
nspden 2
spinat 0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 7.0
       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
       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
       0.0 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 0.0 0.0
       0.0 0.0 0.0
occopt 3
tsmear 0.01

# Definition of the atom types
ntypat  3         # There are 3 types of atoms
znucl  38 53 63  

prtdos 1

##  the following option doesn't give correct PDOS ##############
#prtdos 3              # print s, p, d, f DOS for individual atoms
#natsph 5              # types of atoms for DOS
#iatsph 1 2 4 7 21     # atom indices for DOS
#ratsph 1.3 angstrom   # radius for all DOS

natom 24
chkprim 0
 typat    1  2  2  3  2  2  1  2  2  1  2  2  1  2  2  1  2  2  1  2
              2  1  2  2
 # 1 = Sr   2 = I    3 = Eu

acell 15.22 8.22 7.9 Angstrom
angdeg 90. 90. 90.
  xred    1.0913321304E-01  4.4627466285E-01  2.7324651314E-01
              1.9338087573E-01  8.6637763325E-02  1.6497099204E-01
              9.6165473833E-01  2.7484026109E-01  7.3413928637E-03
              3.9067199172E-01  5.5207235906E-01  7.7603326248E-01
              3.0693742717E-01  9.0767448989E-01  6.6474429477E-01
              5.3817568433E-01  7.2218072389E-01  5.0742839599E-01
              8.9097776852E-01  9.4662383511E-01  2.2402511071E-01
              8.0658262459E-01  5.8679051062E-01  3.3251301900E-01
              3.8651783431E-02  7.7491942862E-01  4.8993804276E-01
              6.0907038602E-01  5.1832482011E-02  7.2269310562E-01
              6.9330055524E-01  4.0948521853E-01  8.3297602842E-01
              4.6067249535E-01  2.2243337942E-01  9.8852779798E-01
              8.9093484530E-01  5.5121276019E-01  7.2365817351E-01
              8.0656285427E-01  9.1083681204E-01  8.3253544694E-01
              3.8227762686E-02  7.2247293383E-01  9.8969788613E-01
              6.0915167841E-01  4.4615954198E-01  2.2282064671E-01
              6.9252929796E-01  8.7131698695E-02  3.3236856926E-01
              4.6043066398E-01  2.7735175162E-01  4.8995341004E-01
              1.0946012820E-01  5.0478523352E-02  7.7409858791E-01
              1.9401040140E-01  4.1003423022E-01  6.6467823832E-01
              9.6240979107E-01  2.2262622074E-01  5.0751169926E-01
              3.9042680198E-01  9.4590699412E-01  2.7381581331E-01
              3.0652340895E-01  5.8755922839E-01  1.6226631409E-01
              5.3952636245E-01  7.7661188697E-01  8.6953699523E-03

prtvol 3

ecut 40.0        

nstep 120         
diemac 12.0      

---------------------

regards,
Anurag

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