Hello!

I am getting previously unseen error when doing NEWK. Two other similar solid solutions worked well with the same inputs.

Spoiler

*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4)
1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 1 1 0)
5-C( 2 1 0) 6-R( 2 2 0) 7-C( 0 0 1) 8-C( 1 0 1)
9-C( 2 0 1) 10-C( 1 1 1) 11-C( 2 1 1) 12-C( 2 2 1)
13-R( 0 0 2) 14-C( 1 0 2) 15-R( 2 0 2) 16-C( 1 1 2)
17-C( 2 1 2) 18-R( 2 2 2)
ERROR **** KLGCLS **** OPERATION LOST IN LITTLE GROUP K = 1

CrTaO4_SG136_SIC5_FREQ.d3
CrTaO4_SG136_SIC5_FREQ.f9
CrTaO4_SG136_SIC5_FREQ.outp

Thank you!
I used optimized geometry with increased TOLINTEGs for starting FREQCALC calculation (with old TOLINTEGs) and everything works fine.
Still curious, why was that .f34 file bad for re-starting OPTGEOM or starting FREQCALC?

Hello,

I get this error after optimising the geometry of one of solid solution structures:

[SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 6
TOTAL NUMBER OF PARTNERS = 2
NUMBER OF THE FIRST COMPONENT = 2
STAR VECTOR = 1
IRREDUCIBLE REPRESENTATION = 1
ERROR **** CLSEGV **** NOT PAIRING AT K = 7
----------------------------------------------------------------]

The optimization starts as expected, but after reaching convergence criteria and going for FINALRUN calculations stops. Using obtained geometry for OPTGEOM restart or FREQCALC results in this error. All other 8 solid solutions were optimized smoothly.

CrTaO4_SIC4_FREQ.out
CrTaO4_SIC4.f34
CrTaO4_SIC4.out

CsSrI3_Pm3m_BASISINPUT.out CsSrI3_Pm3m_BASISLIBRARY.out

I encountered an error with basis set library. Pseudopotential from internal library for iodine contains one extra line:
P4 TMS 0.0000000 0.0000000 0 0.0000000 0.0000000 0
which probably makes geometry optimization fail.

Maybe there is a way to fix or somehow modify internal basis set library? Really would like to keep my inputs short.