[Wien] Gradient?

Dear Wien2k users, lapw5 gives the space distribution of the electron density (or potential). Is it possible to get the similar distribution in the real space of the gradient of the same values? Thanks, Oleg Artamonov

[Wien] How does the flag -all in x lapw2 work?

. The total charge inside the unit cell increases up to 11.32 for lapw2 -all -1.0 1.5. What is the reason for that? Thanks in advance, Oleg Artamonov. Rather simple: It calculates the electron density of all states with energies between Emin and Emax

[Wien] Interstitial DOS

Dear Wien2k users, In the case of a surface slab or a supercell the Wien2k gives DOS for each nonequivalent atoms and interstitial DOS for full cell. Is it possible to estimate the interstitial DOS around a specified atom? Thank you, Oleg.

[Wien] Lindhard function

Dear Wien2k users, How is it possible to get a dielectric function in the Lindhard approximation, especially its local meaning for the specified atom in a unit cell? Thanks in advance, Oleg Artamonov.

[Wien] States with different spin projection

down. It means, one can marks states by the spin projection. Unfortunately, all output files for spin-up and spin down are identical. How is it possible to select this k-points or regions with different spin projection in the BZ? Thanks in advance, Oleg Artamonov.

[Wien] inversion symmetry in the slab

Dear Wien2k users, I am calculating a 7-layer slab of W(110). What is the best way to remove the inversion symmetry from my structure? Thank you, Oleg Artamonov

[Wien] inversion symmetry in the slab

Subject: Re: [Wien] inversion symmetry in the slab Why would you like to do that ? All the results should be identical. Oleg Artamonov schrieb: Dear Wien2k users, I am calculating a 7-layer slab of W(110). What is the best way to remove the inversion symmetry from my structure? Thank

[Wien] inversion symmetry in the slab

to break inversion for that purpose. Oleg Artamonov schrieb: Dear Peter Blaha, I expect to find the spin-splitting due to spin-orbit interaction (Rashba effect). Oleg. - Original Message - From: Peter Blaha pblaha at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien

[Wien] wien2k_08.3

Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k (wien2k_08.3) for downloading. Thank you in advance, Oleg. Dear WIEN2k users, the new release, WIEN2k_08.3 is out. It fixes many of the problems related to the new

[Wien] A mistaken letter

Dear mailing list administrator, I am very sorry, but I sent occasionally to the Mailing list my private letter entitled Re: [Wien] The calculation principles of X-ray absorption spectrabywien2k. Please, kill it. Thank you, Oleg.

[Wien] The Rashba-effect calculations

an experience or applied the Wien2k for that problem? I am interested especially in calculation of the spin density asymmetry for the specified points in the BZ in the specified energy range. Thanks in advance, Oleg Artamonov.

[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

[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. Oleg. - Original Message - From: Stefaan Cottenier stefaan.cotten...@fys.kuleuven.be To: A

[Wien] New qtl testing

Pavel _ Dr. Pavel Novak Department of Magnetism and Superconductivity Institute of Physics AS CR Cukrovarnicka 10, 162 53 Praha 6, Czech Republic tel: +420 2 20 318 532 e-mail: novakp at fzu.cz On Wed, 6 Aug 2008, Oleg Artamonov wrote: Dear

[Wien] New qtl testing

of Physics AS CR Cukrovarnicka 10, 162 53 Praha 6, Czech Republic tel: +420 2 20 318 532 e-mail: novakp at fzu.cz On Tue, 22 Jul 2008, Oleg Artamonov wrote: Dear Wien2k users, I have used Wien2k_08_executables and successfully executed SCF for TiC as an example. After that, I tested the new

[Wien] New qtl testing

: Expression Syntax. Running qtl qtl.def creates case.outputq, but case.qtl is empty! Running (for testing) x lapw2 - band -qtl creates case.qtl as needed. Please, give me a cue what is wrong. Thanks in advance, Oleg Artamonov.

[Wien] About executable version

Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately,

[Wien] About executable version

at 10:58 AM, Oleg Artamonov arto at mail.nnz.ru wrote: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work

[Wien] spin polarization of valence states

Dear Peter Blaha, I would like to decompose the calculated density of valence states of W into j=3/2 and 1/2. I used the template from SRC_templates/case.cf_* and have got the file case.qtl. How is it possible to apply this file to spagetty and plot the results? Thanks in advance, Oleg