My Community

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

Dear Declan,
the job started with your input data finished without any error
(vasp.5.3.4, PBE).