Dear Wien2k authors and users I‘m interested to study the topology of electron charge density of these cases using the critic2 code. To calculate the electronic structures, I used the wien2k13.1 using the B3PW91 with alpha=0.2 and PBE-GGA exchange-correlation functionals. The spin polarization and spin-orbit coupling (SOC) have been considered in these calculations. After convergence the charge and stopping scf calculations, I compared the case.clmsum file generated within PBE-GGA with that of generated within B3PW91. They are very different.
However, the case.clmsum_so file within PBE-GGA is the same as that of B3PW91: [yazdani@cm3 diff]$ diff case.clmsum_so-B3PW91 case.clmsum_so-GGA [yazdani@cm3 diff]$ Could you help me to know that why the case.clmsum_so files of GGA and B3PW91 are similar while this is not the case for case.clmsum? What is the difference of case.clmsum and case.clmsum_so? Does Wien2k update the case.clmsum_so during the scf calculations? If yes, why is the case.clmsum_so generated by GGA is the same as that of B2PW91? If No, what is the role of case.clmsum_so in the claculations? Does Wien2k consider the SOC effects in generating the case.clmsum file? Which file must be used for critic2 code if SOC is considered? case.clmsum or case.clmsum_so? Thanks for your helps Sincerely Yours Majid <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> This email has been sent from a virus-free computer protected by Avast. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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