Re: [Wien] Calculation about the effect of external magnetic field

2014-09-02 Thread Fecher, Gerhard
How strong was the field ? If you have a magnetic material saturated (say Fe at about 2.2. mu_B, I guess that's what you have already without magnetic field), what changes do you expect when you apply a magnetic field on top of the saturation ? Application of a magnetic field in the

[Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

2014-09-02 Thread Martin Gmitra
Dear Wien2k users, I would like to ask you to share your opinion about relevance of mBJ potential used in study of semiconductor/metal heterostructures. The question would be -- How should be fixed value of the c parameter? In case of a supercell (.../SC/M/...) approach (no vacuum) should one

Re: [Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

2014-09-02 Thread tran
Hi, Most likely the semiconductor and metal will require different values of c. Furthermore, mBJ is maybe not the best choice for metals, and for Fe, Co, Ni a value of c smaller than 1 is more appropriate for the magnetic moment [Koller et al., PRB 83, 195134 (2011)]. It's not easy to say in

[Wien] Hard charge convergence

2014-09-02 Thread Luis Ogando
Dear Wien2k community, I would like some general hints for a system with a difficult charge convergence. In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc 0.0001). Would it be acceptable to increase the charge convergence criterion to -cc 0.0005 ? I am

Re: [Wien] Hard charge convergence

2014-09-02 Thread tran
Hi, It depends on your needs. Just use the command grep to see if the quantity you are interested in particular (e.g., magnetic moment or band gap) seems to have reached a degree of convergence which satisfies you. F. Tran On Tue, 2 Sep 2014, Luis Ogando wrote: Dear Wien2k community,    I

Re: [Wien] Hard charge convergence

2014-09-02 Thread Luis Ogando
Dear Professor Tran, Thank you for your response. Actually, I am doing structure optimization, so energy is the most important parameter (and forces due to free parameters). Perhaps, I am being too strict when asking for charge convergence during structure optimization. What is your opinion

Re: [Wien] Hard charge convergence

2014-09-02 Thread tran
What is important for geometry optimization is to require also force convergence (-fc) with a value like 0.5 or 1 (see user's guide). On Tue, 2 Sep 2014, Luis Ogando wrote: Dear Professor Tran,    Thank you for your response.    Actually, I am doing structure optimization, so energy is the