Dear all,
When running a linear response calculation I receive the following error:
internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try to call with LRESET
An initial error of
VERY BAD NEWS! internal error in subroutine INVGRP:
inverse of rotation matrix was not found (increase SYMPREC)
was received but this was fixed by setting ISYM = 0
I'm using a python script found here:
https://github.com/raman-sc/VASP
to calculate off-resonance Raman activity. Follow are my INCAR, POSCAR and KPOINTS files
%%%%%INCAR%%%%
general:
SYSTEM = hBN
ISTART = 0
ICHARG = 2
AMIX= 0.1
BMIX = 0.01
NPAR = 20
!GGA = PE
ISMEAR = 1
SIGMA = 0.01
EDIFF = 1.0E-8
EDIFFG = 1.0E-8
PREC = Accurate
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
ENCUT = 500
NELM = 1000
NELMIN = 8
LEPSILON = .TRUE.
NWRITE = 3
ISYM = 0
GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000
LUSE_VDW = .TRUE.
AGGAC = 0.0000
!LHFCALC = .TRUE.
!HFSCREEN = 0.2
!ALGO = All
!TIME = 0.4
!PRECFOCK = Fast
!NKRED = 2
dynamic:
!IBRION = 5
!ISIF = 2
!NSW = 0
%%%%KPOINTS%%%%
KPOINTS
0
G
12 12 1
0 0 0
%%%POSCAR%%%
hBN
1.00000000000000
2.168170408 -1.251793768 0.0000000000000000
2.168170408 1.251793768 0.0000000000000000
0.0000000000000000 0.0000000000000000 26.6849999999999987
B N
3 3
Cartesian
1.4453978961 0.0000171868 0.1128738145
0.0000189138 -0.0000171868 3.3424755933
1.4453708479 -0.0000045785 6.5721409071
-0.0000460105 0.0000170812 0.1115258820
1.4454623930 -0.0000170812 3.3424755581
-0.0000730938 -0.0000045785 6.5734859516
Any help would be greatly appreciated.
Regards,
Declan
Linear Response Error
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Re: Linear Response Error
Dear Declan,
the job started with your input data finished without any error
(vasp.5.3.4, PBE).
the job started with your input data finished without any error
(vasp.5.3.4, PBE).