The ABINIT Users Mailing List ( CLOSED )

[<xenophon.krokidis@scienomics.com>]

Dear All,

I am using the input below to compute elastic properties but I get the
following error message when the 3rd dataset is executed (note that if I use
nshiftk = 1 and shiftk 0.0 0.0 0.0 I don't get this error).

Thak you for the help.

Xenophon

>>>>>ERROR<<<<<
 symkchk : found identity, with number  1
 symkchk : ERROR -
   k-point set must have full space-group symmetry
   there is no match for kpt   1 transformed by symmetry   3
   Action : change kptopt to 2 or 3 and/or change or use shiftk
            shiftk = 0 0 0 is always a safe choice.

 leave_new : decision taken to exit ...

>>>>>INPUT<<<<<

# Diamond
 acell 3.5668 3.5668 3.5668 Angstr
 rprim 0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0
 chkprim 0
 ecut 150.0 eV
 ecutsm 13.6057 eV
 iscf 5
 nkpt 0
 kptopt 1
 ngkpt 4 4 4
 nshiftk 4
 shiftk 0.500000 0.500000 0.500000
        0.500000 0.000000 0.000000
        0.000000 0.500000 0.500000
        0.000000 0.000000 0.500000
 nstep 50
 ixc 1
 nband  6
 nsppol 1
 natom 2
 natrd 2
 ntypat 1
 occopt 1
 prtden 1
 typat 1 1
 xred 0 0 0
 0.25 0.25 0.25
 znucl 6

 # Calculation of elastic constants
 iscf1      5
 kptopt1    1
 tolvrs1    1.0d-18

 getwfk2   -1
 iscf2     -3
 kptopt2    2
 nqpt2      1
 qpt2       0.0 0.0 0.0
 rfelfd2    2
 rfdir2     1 1 1
 tolwfr2    1.0d-20

 getddk3   -1
 getwfk3   -2
 iscf3      5
 kptopt3    2
 nqpt3      1
 qpt3       0.0 0.0 0.0
 rfphon3    1
 rfatpol3   1 2
 rfstrs3    3
 rfdir3     1 1 1
 tolvrs3    1.0d-10
 ndtset 3