====== An erorr for 2p3d-RIXS calculations of a 3d0 system   ======
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asked by [[mailto:saki_imada@kit.ac.jp|Saki IMADA]] (2024/06/02 05:07)
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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. 

<code>
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!!!!!!!!!!
</code>

The lines are;
No problem for
<code>
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}})
</code>
Error for
<code>
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}})
</code>

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

Best regards,

Saki
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