Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Hi, the number of lines for the 1st atom is 7 since you added an HDLO: "0.306 0" --> "0.307 0" FT On Friday 2017-09-22 18:20, MD wrote: Date: Fri, 22 Sep 2017 18:20:37 From: MD Reply-To: A Mailing list for WIEN2k users

[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Dear Wien2k users, I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states using Wien2k v 17.1. LDA as exchange-correlation potential was selected. The system is spin-polarized and you need spin-orbit and the Hubbard U corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie

Re: [Wien] Unit of magnétic suscptibility

Thank you very much Elaine A. Moore I want to do a conversion only to compare a value I found in emu/mol with another one whose unity is emu/g 2017-09-22 17:30 GMT+02:00 E.A.Moore : > cm3/mol is the unit of the molar susceptibility in the cgs system. Did > you want to

Re: [Wien] Unit of magnétic suscptibility

cm3/mol is the unit of the molar susceptibility in the cgs system. Did you want to convert it to the mass susceptibility in cm3/g? If so you need to divide by the relative molecular mass. Should you not use SI rather than cgs units? Elaine A. Moore From: Wien

Re: [Wien] Unit of magnétic suscptibility

Thank you very much Dr. Martin Pieper In this table there is only the conversion between cm^3/mol to m^3/mol or Hּm2/mol and for me i want to convert cm^3/mol to emu/g. from my reading I think I have to divide cm3/mol on the molar mass only but I want a confirmation. 2017-09-22 17:04 GMT+02:00

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

Dear Gavin, Gerhard & Wien2k users, I am sending the modified structure file for O2 molecule. Please have a look at it & suggest me that whether it is right. Thanks in advance. with regards, On Fri, Sep 22, 2017 at 5:01 PM, Fecher, Gerhard wrote: > I think 4.4 Angström

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

I think 4.4 Angström between two oxygen atoms would be a rather large bond length for O2 shouldn't you give the z parameter in multiples (fractions) of the lattice parameters ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

It happens sometimes. One possible workaround is to set the space group to P1 and use the same a, b, c, alpha, beta and gamma. That way you can select k-points and use the for C2/m structure. On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa < marcelo.b.barb...@gmail.com> wrote: > Dear Sirs, > >

[Wien] Primitive Brillouin zone of Monoclinic base-centered structure

Dear Sirs, I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which has a monoclinic base-centered lattice. However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go through the center of any plane in the Brillouin zone (see figure in attachment). Since

[Wien] Fwd: how to simulate the energy of Oxygen molecule

-- Forwarded message -- From: shamik chakrabarti Date: Fri, Sep 22, 2017 at 3:45 PM Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule To: A Mailing list for WIEN2k users -- Forwarded message

[Wien] Fwd: how to simulate the energy of Oxygen molecule

-- Forwarded message -- From: shamik chakrabarti Date: Fri, Sep 22, 2017 at 3:42 PM Subject: Re: [Wien] how to simulate the energy of Oxygen molecule To: A Mailing list for WIEN2k users Dear Gavin, Thank you

Re: [Wien] how to simulate the energy of Oxygen molecule

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html On 9/20/2017 4:44 AM, shamik chakrabarti wrote: Dear wien2k users,     How to simulate the ground state energy of Oxygen