When I calculate the elastic constant, there is always an error as follows:
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
full Brillouine zone has changed 768 1152
And my INCAR is as follows:
SYSTEM = Sr Mg
#Startparameter for this run:
PREC = Accurate
ICHARG = 2
ISPIN = 1
LORBIT = 11
#Electronic Relaxation
ENCUT = 600
NELM = 666; NELMIN= 6; NELMDL= -5
EDIFF = 1E-6
LREAL = Auto
ALGO = Normal
#Ionic relaxation
EDIFFG = -1E-3
IBRION = 6
ISIF = 3
NFREE = 4
ISYM = 2
POTIM = 0.1
#DOS related values
#EMIN = 10.00; EMAX =-10.00
ISMEAR = 0
SIGMA = 0.05
#Write flags
LWAVE = F
LCHARG = F
NWRITE = 3
#HSE06
#AEXX=0.21
#AGGAX=0.79
#AGGAC=1.0
#ALDAC=1.0
#LHFCALC=.TRUE.
#HFSCREEN=0.2
#LMAXFOCK=4
#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
The POSCAR is hexagonal lattice, and the POSCAR is as follows:
Sr Mg
1.00000000000000
6.4606760916199351 0.0000002503967287 0.0000000000000000
-3.2303378289600482 5.5951097461182382 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.4070740733613469
Sr Mg
4 8
Direct
0.3333331243103785 0.6666669046896203 0.0602269789542973
0.6666669046896203 0.3333331243103785 0.5602269899542947
0.6666669046896203 0.3333331243103785 0.9397730100457053
0.3333331243103785 0.6666669046896203 0.4397730100457053
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.8336861451833641 0.6673733902207317 0.2500000000000000
0.3326266097792683 0.1663138548166359 0.2500000000000000
0.8336864853982107 0.1663135146017893 0.2500000000000000
0.1663138548166359 0.3326266097792683 0.7500000000000000
0.6673733902207317 0.8336861451833641 0.7500000000000000
0.1663135146017893 0.8336864853982107 0.7500000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
Automatically generated mesh
96
Reciprocal lattice
0.06250000000000 0.06250000000000 0.08333333333333 32
0.18750000000000 0.06250000000000 0.08333333333333 32
0.31250000000000 0.06250000000000 0.08333333333333 32
0.43750000000000 0.06250000000000 0.08333333333333 32
-0.43750000000000 0.06250000000000 0.08333333333333 32
-0.31250000000000 0.06250000000000 0.08333333333333 32
-0.18750000000000 0.06250000000000 0.08333333333333 32
-0.06250000000000 0.06250000000000 0.08333333333333 32
0.06250000000000 0.18750000000000 0.08333333333333 32
0.18750000000000 0.18750000000000 0.08333333333333 32
0.31250000000000 0.18750000000000 0.08333333333333 32
0.43750000000000 0.18750000000000 0.08333333333333 32
-0.43750000000000 0.18750000000000 0.08333333333333 32
-0.31250000000000 0.18750000000000 0.08333333333333 32
-0.18750000000000 0.18750000000000 0.08333333333333 32
-0.06250000000000 0.18750000000000 0.08333333333333 32
0.06250000000000 0.31250000000000 0.08333333333333 32
0.18750000000000 0.31250000000000 0.08333333333333 32
0.31250000000000 0.31250000000000 0.08333333333333 32
0.43750000000000 0.31250000000000 0.08333333333333 32
-0.43750000000000 0.31250000000000 0.08333333333333 32
-0.31250000000000 0.31250000000000 0.08333333333333 32
-0.18750000000000 0.31250000000000 0.08333333333333 32
-0.06250000000000 0.31250000000000 0.08333333333333 32
0.06250000000000 0.43750000000000 0.08333333333333 32
0.18750000000000 0.43750000000000 0.08333333333333 32
0.31250000000000 0.43750000000000 0.08333333333333 32
0.43750000000000 0.43750000000000 0.08333333333333 32
-0.43750000000000 0.43750000000000 0.08333333333333 32
-0.31250000000000 0.43750000000000 0.08333333333333 32
-0.18750000000000 0.43750000000000 0.08333333333333 32
-0.06250000000000 0.43750000000000 0.08333333333333 32
0.06250000000000 0.06250000000000 0.25000000000000 32
0.18750000000000 0.06250000000000 0.25000000000000 32
0.31250000000000 0.06250000000000 0.25000000000000 32
0.43750000000000 0.06250000000000 0.25000000000000 32
-0.43750000000000 0.06250000000000 0.25000000000000 32
-0.31250000000000 0.06250000000000 0.25000000000000 32
-0.18750000000000 0.06250000000000 0.25000000000000 32
-0.06250000000000 0.06250000000000 0.25000000000000 32
0.06250000000000 0.18750000000000 0.25000000000000 32
0.18750000000000 0.18750000000000 0.25000000000000 32
0.31250000000000 0.18750000000000 0.25000000000000 32
0.43750000000000 0.18750000000000 0.25000000000000 32
-0.43750000000000 0.18750000000000 0.25000000000000 32
-0.31250000000000 0.18750000000000 0.25000000000000 32
-0.18750000000000 0.18750000000000 0.25000000000000 32
-0.06250000000000 0.18750000000000 0.25000000000000 32
0.06250000000000 0.31250000000000 0.25000000000000 32
0.18750000000000 0.31250000000000 0.25000000000000 32
0.31250000000000 0.31250000000000 0.25000000000000 32
0.43750000000000 0.31250000000000 0.25000000000000 32
-0.43750000000000 0.31250000000000 0.25000000000000 32
-0.31250000000000 0.31250000000000 0.25000000000000 32
-0.18750000000000 0.31250000000000 0.25000000000000 32
-0.06250000000000 0.31250000000000 0.25000000000000 32
0.06250000000000 0.43750000000000 0.25000000000000 32
0.18750000000000 0.43750000000000 0.25000000000000 32
0.31250000000000 0.43750000000000 0.25000000000000 32
0.43750000000000 0.43750000000000 0.25000000000000 32
-0.43750000000000 0.43750000000000 0.25000000000000 32
-0.31250000000000 0.43750000000000 0.25000000000000 32
-0.18750000000000 0.43750000000000 0.25000000000000 32
-0.06250000000000 0.43750000000000 0.25000000000000 32
0.06250000000000 0.06250000000000 0.41666666666667 32
0.18750000000000 0.06250000000000 0.41666666666667 32
0.31250000000000 0.06250000000000 0.41666666666667 32
0.43750000000000 0.06250000000000 0.41666666666667 32
-0.43750000000000 0.06250000000000 0.41666666666667 32
-0.31250000000000 0.06250000000000 0.41666666666667 32
-0.18750000000000 0.06250000000000 0.41666666666667 32
-0.06250000000000 0.06250000000000 0.41666666666667 32
0.06250000000000 0.18750000000000 0.41666666666667 32
0.18750000000000 0.18750000000000 0.41666666666667 32
0.31250000000000 0.18750000000000 0.41666666666667 32
0.43750000000000 0.18750000000000 0.41666666666667 32
-0.43750000000000 0.18750000000000 0.41666666666667 32
-0.31250000000000 0.18750000000000 0.41666666666667 32
-0.18750000000000 0.18750000000000 0.41666666666667 32
-0.06250000000000 0.18750000000000 0.41666666666667 32
0.06250000000000 0.31250000000000 0.41666666666667 32
0.18750000000000 0.31250000000000 0.41666666666667 32
0.31250000000000 0.31250000000000 0.41666666666667 32
0.43750000000000 0.31250000000000 0.41666666666667 32
-0.43750000000000 0.31250000000000 0.41666666666667 32
-0.31250000000000 0.31250000000000 0.41666666666667 32
-0.18750000000000 0.31250000000000 0.41666666666667 32
-0.06250000000000 0.31250000000000 0.41666666666667 32
0.06250000000000 0.43750000000000 0.41666666666667 32
0.18750000000000 0.43750000000000 0.41666666666667 32
0.31250000000000 0.43750000000000 0.41666666666667 32
0.43750000000000 0.43750000000000 0.41666666666667 32
-0.43750000000000 0.43750000000000 0.41666666666667 32
-0.31250000000000 0.43750000000000 0.41666666666667 32
-0.18750000000000 0.43750000000000 0.41666666666667 32
-0.06250000000000 0.43750000000000 0.41666666666667 32
What's the matter? Waiting for your reply.
The error in the calculating elastic constant
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VASP001
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Re: The error in the calculating elastic constant
You are dealing with the hexagonal lattice.
Have you seen in your OUTCAR
the warning:
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
??
Have you seen in your OUTCAR
the warning:
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
??