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The eigenvalues of the 51st k point can't be printed in *_EIG file, bug or not?


Chronological Thread 
  • From: zfhou@mail.edu.cn
  • To: forum@abinit.org
  • Subject: The eigenvalues of the 51st k point can't be printed in *_EIG file, bug or not?
  • Date: Thu, 10 Mar 2005 09:47:43 +0100

Dear abinit users,

I used the following inputs for the calculation on the band structure of
silicon. If the sum of ndivk2 increases to the value larger than 50, the
eigenvalues of the 51st k point can't be printed in *_EIG file. I have
tested it serval times. The version number of abinit that I used is 4.4.3 and
4.5.2. The abinit codes are complied by the PGI fortran complier on the
Redhat 9.0 system.

Has anyone meet the same problem ever?

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

# Crystalline silicon
#
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 2

#Dataset 1 : usual self-consistent calculation
kptopt1 1

nshiftk1 4
shiftk1 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt1 4 4 4
prtden1 1
toldfe1 1.0d-6

#Dataset 2 : the band structure
iscf2 -2
getden2 -1
kptopt2 -3
nband2 8
ndivk2 10 23 18

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
prteig2 1


#Definition of the unit cell
acell 3*10.217
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

#Definition of the atom types
ntypat 1
znucl 14


#Definition of the atoms
natom 2
typat 1 1
xred
0.0 0.0 0.0
1/4 1/4 1/4

#Definition of the planewave basis set
ecut 8.0

#Definition of the SCF procedure
nstep 30
diemac 12.0
-----------end-------------------------------------

Regards
zhufeng



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