An erorr for 2p3d-RIXS calculations of a 3d0 system

Hello,

I got an error for 2p3d-RIXS calculations for a 3d0 system in Oh when I included TXASz and or TXASzdag. I got reasonable results for the other transition operators, such as TXASx and TXASydag. There were no problems with 2p3d-PFY calculations. Also, no problems were found in the 2p3s-PFY and 2p3s-RIXS calculations. Moreover, no problems were observed in the other 3dn systems. But I got the following error message once I included the operators with z for 2p3d-RIXS for 3d0 system.

On entry to DSYEV Safe minimumPrecisionM parameter number  5 had an illegal value
dsyv failed in CompactMatrixEigensystem with info value -5
While working on matrix Coulomb Operator
continue diagonalization with dsyvd
On entry to DSYEVDSafe minimumPrecisionMIA parameter number  5 had an illegal value
also dsyvd failed in CompactMatrixEigensystem with info value -5
ERORR!!!!!!!!!!

The lines are; No problem for

RIXSSpectraxy =  CreateResonantSpectra(XASHamiltonian, Hamiltonian, TXASx, TXASydag, psiList, {{"Emin1",-12}, {"Emax1",18}, {"NE1",300}, {"Gamma1",0.22}, {"Emin2",-2.0}, {"Emax2",10.0}, {"NE2",1200}, {"Gamma2",0.05}})

Error for

RIXSSpectraxz =  CreateResonantSpectra(XASHamiltonian, Hamiltonian, TXASx, TXASzdag, psiList, {{"Emin1",-12}, {"Emax1",18}, {"NE1",300}, {"Gamma1",0.22}, {"Emin2",-2.0}, {"Emax2",10.0}, {"NE2",1200}, {"Gamma2",0.05}})
RIXSSpectrazx =  CreateResonantSpectra(XASHamiltonian, Hamiltonian, TXASz, TXASxdag, psiList, {{"Emin1",-12}, {"Emax1",18}, {"NE1",300}, {"Gamma1",0.22}, {"Emin2",-2.0}, {"Emax2",10.0}, {"NE2",1200}, {"Gamma2",0.05}})

If needed, I'll send you my full input file via email.

Best regards,

Saki