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An erorr for 2p3d-RIXS calculations of a 3d0 system
asked by Saki IMADA (2024/06/02 05:07)
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
Answers
Dear Saki,
The $L_{23}M_{45}$ RIXS of a $d_0$ system is relatively boring as there is only one possible final state. Can you sent me the full input file? Either to my e-mail or post it here. I'll have a look.
Best wishes, Maurits
Dear Maurits,
Thank you for your reply. I'll email you the full input files (L23M45 and L32M1) because they are very long. I don't think it is boring :)
Best regards,
Saki