[Wien] case.inst

Thank you, Stefaan. It is my mistake. Oleg. - Original Message - From: "Stefaan Cottenier" To: "A Mailing list for WIEN2k users" 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

[Wien] the results about electron density difference

For a difference density you have to subtract exactly those states which you have in your valence density. One can influence this by Emin when running lapw2, or in the case.inst file (putting manually P for selected states). By default, Sn 4s,4p and O 2s,2p will be in the atomic density (-sigma)

[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" To: "A Mailing list for WIEN2k users"

[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

[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

[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 > ***

[Wien] Supercell Coulomb potential using single unitcell results

Dear Changlin Zheng, I think the second method you mention will not work, since the MIP depends on the type of surface. The charge distribution of the surface will change the Coulomb potential in the vacuum and hence the zero point of the Coulomb potential (See for example the paper of Kim et al.)

[Wien] QTL-B and "Eigenvalues Below..."

Dear Stefaan, I ran your case (exactly your input files) and had NO problems at all. The case converges quickly and smoothly. One possibility: You have a memory error on one of your nodes ? Run a memory check utility and verify if the ghostbands occur always on the same node(s). Peter :ENE : *

[Wien] Move origin of supercell

After x supercell you must "modify" the resulting struct file. Possible modifications depend on the purpose of your supercell calculations, eg. replace/remove an atom (or "mark" one with labelling an atom as eg. "Ti1", eventually after "splitting" equivalent positions); or displace some atoms,