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[Dev Sharma <champbond1983@gmail.com>]

hi 2 all,

 The space group of ErVo4 is 'I 41/a' where in my output it is, space group P1(#1), bravis aP(primitive triclinic),

And in the visualization, i think my structure is ok. Please help. And secondly, i am using the conventional unit cell, even if i am  setting chkprim 0 or not, it is giving the same space group. where in some other cases, due to multiplicity , abinit was asking for chkprim 0.

Please help

My input file is listed below

Thanks in advance

Dev

Junior research fellow,

University of Delhi

India

 

ndtset 1

 

 

#Dataset 1 : usual self-consistent calculation

kptopt1 1          # Option for the automatic generation of k points,

                   # taking into account the symmetry

nshiftk1 1

shiftk1  0.0 0.0 0.0  # These shifts will be the same for all grids

 

ngkpt1  1 1 1 

prtden1  1         # Print the density, for use by dataset 2

toldfe1  1.0d-1

 

 

 

 

# Definition of the unit cell

#The length of the primitive vectors

#                    1 Bohr=0.5291772108 Angstroms

# acell 5.003000 5.003000 11.143000 Angstroms

acell 9.454299 9.454299 21.057218

rprim

    1.000000  0.000000  0.000000

    0.000000  1.000000  0.000000

    0.000000  0.000000  1.000000

 

 

#Definition of the atom types

#      24 kind of atoms

#       ['O', 'V', 'Er']

ntypat 3

znucl  8 23 68

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

      0.146    0.505   0.2054

      0.646    0.005   0.7054

      0.354    0.495   0.7054

      0.854    0.995   0.2054

      0.245    0.396   0.4554

      0.745    0.896   0.9554

      0.255    0.604   0.9554

      0.755    0.104   0.4554

      0.853    0.495   0.7956

      0.354    0.995   0.2946

      0.646    0.505   0.2946

      0.146    0.005   0.7946

      0.755    0.604   0.5446

      0.255    0.104   0.0446

      0.745    0.396   0.0446

      0.245    0.896   0.5446

        0.0     0.25    0.125

        0.5     0.75    0.625

        0.5     0.25    0.375

        0.0     0.75    0.875

        0.0     0.25    0.625

        0.5     0.75    0.125

        0.5     0.25    0.875

        0.0     0.75    0.375

   

#Definition of the planewave basis set

ecut 1.0         # Maximal kinetic energy cut-off, in Hartree

 

 

#Definition of the SCF procedure

nstep 100          # Maximal number of SCF cycles

diemac 12.0       # Although this is not mandatory, it is worth to