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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Title: Signature text

Hi,

this means that the potential file you use if for Si not Y. Just check th potential files you copied in your working directory.

Xenophon

www.scienomics.com

Dev Sharma wrote:

600f50560910100410r51fe27c3nacc1b729cd695368@mail.gmail.com" type="cite">Hi 2 all,
 I tried to calculate the band structure with the help of tutorial 3. But the error is
For pseudopotential     1  znucl from user input file=   1.4000E+01
  while znucl from pseudopotential file=  3.9000E+01
  Action : check znucl in input file, or check psp file. They must agree.

it means that charge on the atom 1 is different  in input file from  as mentioned in Pseudo file. But i don't know  how is it different  ?? Please specify where i am going wrong ?? My input file is listed below



ndtset 2

#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 0.5  # These shifts will be the same for all grids
 ngkpt1  4 4 4 
prtden1  1         # Print the density, for use by dataset 2
toldfe1  1.0d-6

#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -3
nband2   118
ndivk2   10 12 17      # 10, 12 and 17 divisions of the 3 segments, delimited
                       # by 4 points.
kptbounds2  0.5  0.0  0.0 # L point
            0.0  0.0  0.0 # Gamma point
            0.0  0.5  0.5 # X point
            1.0  1.0  1.0 # Gamma point in another cell.
tolwfr2  1.0d-12
enunit2  1             # Will output the eigenenergies in eV


#Definition of the unit cell (YVO4 is tetragonal)
acell 13.451637476  13.451637476  11.885054518   (a b , c in bhor)
angdeg  90 90 90 (angles )

#Definition of the atom types
ntypat 3          # There r 3 type of atom
znucl 39 23 8          # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom.  (39- Y, 23 -V  and 8-O)
                        

#Definition of the atoms
natom 24           # There are t24  atoms
typat 1 1 1 1 2 2 2 2  3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3         (first 4 Y, second 4 V, and next 16 are oxygen)
xred                # This keyword indicates that the location of the atoms
                       # will follow, one triplet of number for each atom
     0.0    0.0    0.0
    0.5    0.5    0.5
    0.0    0.5    0.25
    0.5    0.0    0.75
    0.0    0.0    0.5
    0.0    0.5    0.75
    0.5    0.5    0.00
    0.5    0.0    0.25
    0.00   0.303  0.930
    0.00   0.697  0.930
    0.00   0.197  0.320
    0.00   0.803  0.320
    0.197  0.00   0.680
    0.197  0.50   0.570
    0.303  0.00   0.07
    0.303  0.50   0.180
    0.803  0.00   0.68
    0.697  0.00   0.070
    0.803  0.50   0.57
    0.697  0.50   0.180
    0.50   0.197  0.43
    0.50   0.303  0.820
    0.50  0.697   0.820
   0.50  0.803   0.430

#Definition of the planewave basis set
ecut 2.0         # Maximal kinetic energy cut-off, in Hartree ( too small, but just to start)

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
diemac 12.0      .
 =========================
t3x.files
=======================
../t35.in
t35.out
t3xi
t3xo
t3x
/home/physics/dew/abipseudo/39-Y.GGA.fhi
/home/physics/dew/abipseudo/23-V.GGA.fhi
/home/physics/dew/abipseudo/08-O.GGA.fhi


Thanks
With regards,
Dev,
University of Delhi

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