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# Be Hexagonal
ndtset 15
acell 4.3189 4.3189 6.7712 # Bohr
angdeg 90. 90. 120.
spgroup 194
#rprim 0.866025403784439 0.5 0.0
# -0.866025403784439 0.5 0.0
# 0.0 0.0 1.0
xred 1/3 2/3 0.75
ntypat 1
znucl 4
natom 1
typat 1
ixc 11 # GGA, Perdew-Burke-Ernzerhof GGA functional
ecut: 10.0 ecut+ 10.0 # Hartree
iscf 7
kptopt 1
ngkpt 4 4 4
getwfk -1
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 200
toldfe 1.0d-6
diemac 1.0d6
occopt 7
prtwf 0When I used shiftk = 0.5 0.5 0.5 I get the following message:
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symkpt.F90:251:ERROR
Chksymbreak=1 . It has been observed that the k point grid is not symmetric :
for the symmetry number 2
with symrc1= 0 1 0 -1 1 0 0 0 1
the symmetric of the k point number 61 with components 1.250000E-01 -1.250000E-01 -1.250000E-01
does not belong to the k point grid.
Read the description of the input variable chksymbreak,
You might switch it to zero, or change your k point grid to one that is symmetric.when I change it to 0. 0. 0.5, or makes chksymbreak=0, I get the following message:
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symatm.F90:201:ERROR
Largest error (above) is so large (0.01) that either input atomic coordinates (xred)
are wrong or space group symmetry data is wrong.
Action : correct your input file.What to do?
Thanks.