I came to a strange calculation error for bands calculation, and found the log file showed
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hdr_check: ERROR -
fft grids must be the same for restart from a density file.
In fact, i performed two calculations sequentially in one file, and the energy cutoff should be the same for two calculations. my input file is as follows,
would you please do me a favor on this.
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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 9 9 1
prtden1 1 # Print the density, for use by dataset 2
toldfe1 1.0d-09 # This value is way too large for most realistic studies of materials
#Dataset 2 : the band structure
iscf2 -2
getden2 -1
kptopt2 -3
nband2 54
ndivk2 30 30 30 # 10, 12 and 17 divisions of the 3 segments, delimited
# by 4 points.
kptbounds2 0.00 0.0 0.0 # Gamma point
0.50 0.0 0.0 # M point
0.333333 0.333333 0.0 # K point
0.000 0.00 0.00 #
tolwfr2 1.0d-12
enunit2 1 #
#Definition of the unit cell
acell1 2*14.07846524 32
rprim
0.866025403784438 -0.50 0.0
0.00 1.0 0.00
0.00 0.0 1.00
#Definition of the atom types
ntypat 2 # 2 types of atoms
znucl 6 1 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
#Definition of the atoms
natom 18 # There are 4 atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 # They both are of type 1, that is, Silicon.
xangst
2.5425926554E+00 5.0774014151E+00 1.2700253006E+00
3.2831924805E+00 -1.0899825295E+00 1.2700253006E+00
1.1487086300E+00 2.6631684403E+00 1.2700253006E+00
................
#Definition of the planewave basis set
ecut 45.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 1000 # Maximal number of SCF cycles
The version i used is 6.4.1
Thank you.
Best,
Haiping
ICQD, USTC,China