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[abinit-forum] PDOS problem


Chronological Thread 
  • From: Dev Sharma <champbond1983@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] PDOS problem
  • Date: Sat, 14 Nov 2009 16:17:59 +0530
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hi 2 all,
I am calculating the Projected DOS first time using the Abinit. I
searched the forum and tried it.
the error i am getting is,
 chkint: ERROR -
 Context : the value of the variable prtdos is   3.
 The value of the input variable nkpt is    1, while it must be
 larger or equal to   2.
 Action : you should change the input variables nkpt or prtdos.

leave_new : decision taken to exit ...


Please help, how to solve this problem ??

Secondly, please have a look on my input file(pasted below, with low
values for trail) , any extra parameter to give or anything to
remove??

thanks in advance

Dev Sharma
Junior Research Fellow,
University of Delhi,
Inida

nband 100
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  1 1 1
toldfe  1.0d-1

##  the following option doesn't give correct PDOS ##############
prtdos 3              # print s, p, d, f DOS for individual atoms
natsph 3              # types of atoms for DOS
iatsph 1 18 24     # atom indices for DOS
ratsph 1.0 1.0 1.0 angstrom   # radius for all DOS

acell 13.451637 13.451637 11.885054
rprim
   1.000000  0.000000  0.000000
   0.000000  1.000000  0.000000
   0.000000  0.000000  1.000000

ntypat 3
znucl  8 23 39
chkprim 0
#Definition of tha atoms
natom  24
typat  1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3
xred
       0.0   0.4342   0.2008
       0.5   0.9342   0.7008
       0.5   0.5658   0.7008
       0.0   0.0658   0.2008
     0.8158     0.75   0.4508
     0.6842     0.25   0.9508
       0.5   0.4342   0.2992
       0.0   0.9342   0.7992
       0.0   0.5658   0.7992
       0.5   0.0658   0.2992
    0.6842     0.75   0.0492
    0.8158     0.25   0.5492
    0.1842     0.25   0.5492
    0.3158     0.75   0.0492
    0.3158     0.25   0.9508
    0.1842     0.75   0.4508
       0.0     0.25    0.375
       0.5     0.75    0.875
       0.0     0.75    0.625
       0.5     0.25    0.125
       0.0     0.75    0.125
       0.5     0.25    0.625
       0.5     0.75    0.375
       0.0     0.25    0.875

#Definition of the planewave basis set
ecut 1.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
diemac 12.0       # Although this is not mandatory, it is worth to
prtvol 3




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