[Wien] case.inst
Thank you, Stefaan. It is my mistake. Oleg. - Original Message - From: Stefaan Cottenier stefaan.cotten...@fys.kuleuven.be To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Friday, August 15, 2008 4:10 PM Subject: Re: [Wien] case.inst Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. You're probably confusing spin moment (S) and total moment (J). For a d-orbital with 4 electrons, filled according to Hund: m=occupation= -21 -11 0 1 1 1 2 0 That gives S=4*(1/2)=2, L=|sum over m|=2, J=L-S (less than half filled orbital) = 0, which amounts to the term symbol 5D0 for tungsten. The total moment (J) is zero, the spin moment (S) is not. Adding spin up and dn electrons in case.inst gives you only the spin moment. Moreover, this is not really relevant for your solid state calculation: case.inst gives you the initial spin moment only, and very likely the scf cycle will kill it in the first few iterations (or even immediately if you don't use runsp_lapw). Stefaan The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) The second line tells you that outside the Xe core, *5* times two lines (up/dn, up/dn, ...) will follow. In the 3th column, you can count that these contain 14 f-electrons plus the 6 valence electrons you were looking for. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] case.inst
Dear Wien2k Users, The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) and there is tenth line for empty orbital. Thanks in advance, Oleg.
[Wien] case.inst
The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) The second line tells you that outside the Xe core, *5* times two lines (up/dn, up/dn, ...) will follow. In the 3th column, you can count that these contain 14 f-electrons plus the 6 valence electrons you were looking for. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
[Wien] case.inst
Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. Oleg. - Original Message - From: Stefaan Cottenier stefaan.cotten...@fys.kuleuven.be To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Friday, August 15, 2008 2:35 PM Subject: Re: [Wien] case.inst The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) The second line tells you that outside the Xe core, *5* times two lines (up/dn, up/dn, ...) will follow. In the 3th column, you can count that these contain 14 f-electrons plus the 6 valence electrons you were looking for. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] case.inst
Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. You're probably confusing spin moment (S) and total moment (J). For a d-orbital with 4 electrons, filled according to Hund: m=occupation= -21 -11 0 1 1 1 2 0 That gives S=4*(1/2)=2, L=|sum over m|=2, J=L-S (less than half filled orbital) = 0, which amounts to the term symbol 5D0 for tungsten. The total moment (J) is zero, the spin moment (S) is not. Adding spin up and dn electrons in case.inst gives you only the spin moment. Moreover, this is not really relevant for your solid state calculation: case.inst gives you the initial spin moment only, and very likely the scf cycle will kill it in the first few iterations (or even immediately if you don't use runsp_lapw). Stefaan The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) The second line tells you that outside the Xe core, *5* times two lines (up/dn, up/dn, ...) will follow. In the 3th column, you can count that these contain 14 f-electrons plus the 6 valence electrons you were looking for. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
