[QE-users] relaxation of a charged system

ution that the optimized structure of a charged system from QE might not be accurate (due to the QE convention of average electrostatic potential)? Thank you very much. Dr. Hanghui Chen Department of Physics NYU Shanghai and New York University _

[Pw_forum] non-collinear calculations in QE (5.0.1)

Dear QE developers, I have performed some non-collinear calculations on a double perovskite Sr2TiTcO6 using QE 5.0.1 and found some confusing results. Your help is greatly appreciated. The double perovskite Sr2TiTcO6 has a cubic symmetry where Tc has a S=3/2 spin and Ti is non-magnetic. B

[Pw_forum] A question about PSP Ti.pbe-mt_fhi.UPF and a general question about DFT+U in QE

s I have observed. Thank you very much for your time. Best regards. Hanghui Chen Assistant Professor of Physics New York University Shanghai Email: hanghui.c...@nyu.edu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] disentanglement in Wannier90

. Ironically, the Wannier functions look fine and the band structures are well reproduced. Now I am a little bit confused. What is the point of disentanglement? If the minimization is not converged, can we still get good Wannier functions? Thank you very much. Hanghui Chen Department of Physics

[Pw_forum] symmetry breaking in QE and VASP

missing the orbital-ordered state) with the rotationally invariant LDA+U in QE? Thank you very much. Dr. Hanghui Chen Department of Physics Columbia University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments

[Pw_forum] atomic projection in the band structure

. Thank you. Hanghui Chen Department of Physics Columbia University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120720/05cd102b/attachment.htm

[Pw_forum] offset in QE 4.2 and QE 4.3

in the subroutine offset_atom_wfc.f90, at line 40, upf(nt)%oc(n)>=0.0. So the occupancy of d orbital could be larger or equal to zero. Then why at line 60, we must have the addition condition that upf(nt)%oc(n)>0, which is absent in QE 4.2? How about upf(nt)%oc(n) = 0? Thank you very much.

[Pw_forum] different ways to calculate charges on atoms

occupation on the localized orbitals. Recently, I tested LaNiO3 and found the two methods give different results of the charge on Ni d orbitals. I would like to know whether this is normal and if yes, is that because the Ni d orbitals are different in the two approaches? Thank you very much. Hanghui

[Pw_forum] d orbital order

d based on atomic d-orbital. Does any one know the order of d-orbital basis? Is it the same as the orbital order of atomic projection in the post processing? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment wa

[Pw_forum] XSpectrum

. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111208/ec30486d/attachment.htm

[Pw_forum] pseudopotential

configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one electron missing in the 1s state? Is that the way to generate such a special O psp? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was

[Pw_forum] vc-relax in QE 4.3.2

gmentation fault. If no Hubbard U is used, then everything is fine. I am wondering whether any one else on the forum has similar experiences and whether this might be a bug in the code or due to some compilation problems. Thank you. Hanghui Chen Department of Physics Yale University --

[Pw_forum] charge ordered state

. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/d5b7f560/attachment.htm

[Pw_forum] phonon with LSDA+U

this part will be implemented in near future? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/c379da06/attachment-0001.htm

[Pw_forum] Hubbard U on Eu 4f orbitals

? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110801/69ec84f4/attachment.htm

[Pw_forum] Ultrasoft Pseudopotential of Eu

you very much indeed. Hanghui Chen Department of Physics, Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/28188d40/attachment.htm

[Pw_forum] constrained dynamics

did something wrong? The input file is attached below. Thank you very much. Hanghui Chen Department of Physics, Yale University &CONTROL calculation='relax' wf_collect=.false. pseudo_dir = '~/psp' outdir='/home/sohrab/hc336/scratch' wfcdir='/ho

[Pw_forum] starting_magnetization

Dear QE developers, In the PWscf, there is a constraint on the variable 'starting_magnetization': if 'starting_magnetization>1', then it is set to be 1; if 'starting_magnetization< -1', then it is set to be -1. Why do we need such a constraint? Th

[Pw_forum] GW tutorial

To QE developers, I tried to find some tutorial of GW method in the latest version 4.2 but only found a link http://gww.qe-forge.org/. However, still I could not find any tutorial on the website gww.qe-forge.org. Anyone could help me? Thank you. Hanghui Chen Department of Physics Yale

[Pw_forum] Hubbard U in the version 4.2

total energy is always zero and more mysteriously the code crashes right before the forces are calculated. I am just wondering if any one else has the same problem when turning on the Hubbard U in the version 4.2. Thank you very much. Hanghui Chen Department of Physics Yale University

[Pw_forum] tot_magnetization

neldw_loc = ( nelec_ - tot_magnetization_ ) / 2 Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100611/fcc4959a/attachment.htm

[Pw_forum] magnetization

, why does 'tot_magnetization' have to be an integer? In many real system, the total magnetization is not an integer. Thank you. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/

[Pw_forum] stress

, there is another contribution to the internal stress tensor. Is that contribution correctly calculated if I use USPP? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it

[Pw_forum] tefield and LSDA II

Dear PWSCF developers, I just want to follow my previous email. After reading the code more carefully, I found in the subroutine input.f90 that if tefield = .true. and nspin > 2, then we have the error message that "LSDA not available with electric field". However, nspin > 2 or more precisel

[Pw_forum] tefield and LSDA

field or it is just that this function is not implemented in QE. Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090927/a09bbf63

[Pw_forum] maybe a bug in the QE 4.0.4 (Stefano Baroni)

Yes. At vanish electric field, even with USPP the stress is the same as the normal calculation (without using Berry Phase method). Hope this helps. Is your calculated stress OK with USPP at vaishing electric field? SB On Apr 1, 2009, at 4:48 PM, hanghui chen wrote: > Dear PWscf developers

[Pw_forum] maybe a bug in the QE 4.0.4

whether it is due to the ultrasoft pseudopotential or not. I would greatly appreciate it if the developers of QE could reexamine the calculation of stress in the Berry phase method with the ultrasoft pseudopotential. Best wishes. Hanghui Chen Department of Physics, Yale University

[Pw_forum] force and stress in the Berry phase method

Dear PWSCF users, In addition to my previous email, I would like to know: if I use ultrasoft psedopotential, are the forces and stress correctly calculated in the Berry phase method in the latest version 4.0.4? Thank you very much. Hanghui Chen Department of Physics, Yale University

[Pw_forum] stress in the Berry phase method

Dear PWSCF users, I just have a quick question: if I use the Berry phase method with ultrasoft pseudopotential, is the stress calculated correctly? Thank you. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed

[Pw_forum] stress and electric field

an electric field in the bulk, is the stress calculated correctly? If yes, then why we can calculate stress in the Berry phase method but not with the 'sawtooth' potential? If not, does that mean the stress is not meaningful in the Berry phase method? Thank you very much. Hanghui C

[Pw_forum] stress and mimimun of total energy

tric field? The input file of one typical calculation is attached below. Thank you very much. Hanghui Chen Department of Physics, Yale University &CONTROL calculation='relax' wf_collect=.true. pseudo_dir = './psp' outdir='/home1/hc336/scratch' wfcdir='

[Pw_forum] Restart calculation of LSDA

ile "spin-polarization.dat'? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090227/544a5984/attachment.htm