[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

Dear han. Because "nat" means simply the number of lines to be input not the number of atoms generated via all of wyckoff sites. Youssef Aharbil. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Error in routine punch_band_2d (1): Problems with k points

Dear all, I am studying a double perovskite band structure under a trigonal crystal system (ibrav = 5), the Brillouin zone sampling has been performed using this path: K_POINTS tpiba_b 11 gG 25 L 25 B1 1 B 25 Z 25 gG 25 X 1 Q 25 F 25 P1 25 Z 1 L 25 P 1 all calculations run well, till the

[Pw_forum] car parrinello md

)? 2-Is it 100% ab inition md? 3-Is there any gain in therms of accuracy or speed vs the conventinoanl vc-relax? 4-Can I use it on crystals? Thanks in advance. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco

Re: [Pw_forum] Hubbard for oxygen

does it mean it converged? Thank you so much for your help. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

[Pw_forum] Hubbard for oxygen

red between Hubbard atoms and the oxygen. Thanks in advance. Youssef Aharbil Faculty of sciencs ben msik. Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Another question regarding

Dear QE community and Dear Dr Matteo, I have succedded to calculte the U parameters for some compounds including double perovskite. I've found for Ba2MgWO6 : U for W=2.65 ev and U for O =14ev Now I've apply this values to get the energy band gap and I found it 5ev while the experimental one is

[Pw_forum] Question regarding Hubbard U

gen (eg: Al in presence of Fe in my case) , if not , should I take them in consideration on r.x input (position input file) Thank you in advance. Youssef Aharbil PhD Laboratory of Physics and Chemistry of Material Morocco ___ Pw_forum mailing l

Re: [Pw_forum] Magnetic moment values

Dear All, This is a kind reminder about my question, especially I am waiting a response from the developers of the 5.1 version, what's the main difference the between printed magnetic moment from pw.x and the polarization recollted by projwfc.x? 2015-01-01 21:47 GMT+00:00 Youssef Aharbil <a

Re: [Pw_forum] Accelerating multiple calculations with same phase

This is a kind reminder. Can some one answer me please. -- Forwarded message -- From: Youssef Aharbil <ahar...@gmail.com> Date: 2014-11-15 20:44 GMT+00:00 Subject: Accelerating multiple calculations with same phase To: ‫Pw_forum@pwscf.org‬ Dear Quantum espresso

[Pw_forum] manypw.x

Dear Quantum espresso, What's the utility of the new program manypw.x?, I got a look in manypw.f90 but didn't find lot of explanation. Youssef Aharbil PhD Laboratory of Physics and Chemistry of Material Morocco ___ Pw_forum mailing list Pw_forum

[Pw_forum] Accelerating multiple calculations with same phase

running the first cycle? can I capitalize something for my case? P.S. : Thanks in advance. Youssef Aharbil PhD Laboratory of Physics and Chemistry of Material Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Detecting Magnetic ion

. the number of possibilities is very huge. Is there any hint or trick to accelerate that iterative process? Youssef Aharbil PhD Student Faculty of sciences ben msik Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

[Pw_forum] Doubt in ibrav = 7

5546120.0 K_POINTS automatic 3 3 3 1 1 1 using QE 5.0.2 and xcrysden 1.5.53 Youssef Aharbil PhD Student Laboratory of Chemistry of material Morocco -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140913/5a174d32/attachment.html