[Wien] Calculation fo difference of Fermi energies between tantalum and mercury telluride

Dear Prof. Blaha, I formed Slab structures for Ta and HgTe (attached .struct files) and ran WIEN2k 21 version. From the output (.scf files), I find that the work function for Ta and HgTe are similar. However, I am interested to know their difference of Fermi energies. I cannot determine the zero

[Wien] Fermi Energy Calculation using WIEN2k

Dear Prof. Blaha, I am asking you a question about the Fermi energy given by WIEN2k code in .scf output file. For metals, it gives a positive energy similar to what one expects from a free electron gas model (assuming the entire energy is kinetic energy).  The calculated Fermi energy will depend

[Wien] Total electron-electron potential in WIEN2K

as a function of distance from the nucleus within the muffintin sphere of the atom. I am running an older version (WIEN2K 9.0) of WIEN2K. With best regards Amlan Ray Variable Energy Cyclotron Center Kolkata India ___ Wien mailing list Wien

[Wien] Effect of finite nucleus on the rate of change of electron capture rate with external pressure

change and I think calculated K_P will increase. I also think that for calculating the electron density at the nucleus, relativistic effects are important, even for a light nucleus.  With best regards Amlan Ray VECC, Kolkata, India___ Wien mailing list

[Wien] Effect of finite nucleus on the change of electron capture decay rate under compression

results. In the case of isomer shift, I am interested to know how well WIEN2K calculations agree with the change of isomer shift under compression. Please refer me to a suitable publication where the change of isomer shift under compression has been studied.   With best regards Amlan Ray VECC

[Wien] Effect of finite nucleus on electron density at the nucleus

motivation for thinking about using a finite nucleus in WIEN2K.   Can you please tell me which subroutines of WIEN2K should be modified for introducing a finite nucleus? Of course, relativistic calculations have to be done.  With best regards Amlan Ray Variable Energy Cyclotron Center Kolkata

[Wien] Effect of a finite nucleus on electron density at the nucleus

the nucleus.   I was wondering if the effect of a finite nucleus might be included in an upcoming version of WIEN2K. Please let me know if there is any such plan.   With best regards Amlan Ray Variable Energy Cyclotron Center Kolkata, India___ Wien

[Wien] s-valence charge density of beryllium implanted in Cu and Al

rather quantitative way. ? I was wondering if there might be any such simpler method for WIEN2K calculations? ? With best regards ? Amlan Ray Address Amlan Ray Variable Energy Cyclotron Center 1/AF, Bidhan

[Wien] valence s-charge density of 7Be in Cu and Al

Amlan Ray ? Address ? Amlan Ray Variable Energy Cyclotron Center 1/AF, Bidhan Nagar Kolkata - 700064 India -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101207/5e1fc

[Wien] Charge density plot for s-valence electrons

lapw5. But I am interested to seperate out only the valence s-electron contribution. Can someone help me in this regard? I am using WIEN2K9.1 version. ? With best regards ? Amlan Ray Address ? Amlan Ray

[Wien] charge density plot for s-valence electrons

lapw5. But I am interested to seperate out only the valence s-electron contribution. Can someone help me in this regard? I am using WIEN2K9.1 version. ? With best regards ? Amlan Ray Address ? Amlan Ray

[Wien] Electron density at implanted Be nucleus in Au and Al lattice

Amlan Ray Address Variable Energy Cyclotron Center 1/AF, Bidhan Nagar Kolkata - 700064 India -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100529/fdf81192/attachment.htm>

[Wien] Electron density at the nucleus (electron capture nuclear decay rate work)

1s electrons are spreading out, then what are the physical?reasons for the increase of the energy of 1s electrons. ? With best regards Amlan Ray Address Variable Energy Cyclotron Center 1/AF, Bidhan Nagar

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

electrons. ? With best regards Amlan Ray Address Variable Energy Cyclotron Center 1/AF, Bidhan Nagar Kolkata - 700064 India -- next part -- An HTML attachment was scrubbed... URL: <h

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

Amlan Ray Address Variable Energy Cyclotron Center 1/AF, Bidhan Nagar Kolkata - 700064 India -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate experiments)

the compression of the lattice?and the?agreement with the electron capture data (under compression)?would be much better. ? ? With best regards ?? Amlan Ray Address Variable Energy Cyclotron Center 1/AF

[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

on of WIEN2K? and whether the calculation is agreeing with the density functional calculations of compressed atoms that have been done so far. ? With best regards ???? Amlan Ray Address: Variable Energy Cycl

[Wien] Electron density at the nucleus

to look at. If there is any published literature then please also refer me to those papers. With best regards Amlan Ray Address Amlan Ray Variable Energy Cyclotron Center 1/AF, Bidhna Nagar Kolkata - 700064 India Your Mail works best