[Pw_forum] scaling spin-orbit coupling

x27; when generating the fully-relativistic US-PPs using ld1.x? Thanks, J. D. ******** J. D. Burton, Ph.D. <mailto:jdburt...@gmail.com> jdburt...@gmail.com Research Assistant Professor University of Nebraska Lincoln Physics and Astronomy Office Ph

[Pw_forum] Spin polarized surface band

Hi Peng, Each band is doubly-degenerate because your slab has two surfaces: A spin-polarized pair of bands for the top surface, and an oppositely-spin-polarized pair of bands for the bottom surface. Cheers, J. D. J. D. Burton, Ph.D

[Pw_forum] Need some help with wannier_ham.x

Dear P. Ugh. Thanks for catching that. I wish I had those hours back that I spent searching for the problem. I appreciate your help. Cheers, J. D. J. D. Burton, Ph.D. jdburton1 at gmail.com Research Assistant Professor University of Nebraska Lincoln Physics

[Pw_forum] Need some help with wannier_ham.x

anyone have experience with this? Or did I just do something stupid in the input file? Thanks, J. D. J. D. Burton, Ph.D. <mailto:jdburton1 at gmail.com> jdburton1 at gmail.com Research Assistant Professor University of Nebraska Lincoln Physics a

[Pw_forum] Magnetic Field

Cheers, J. D. J. D. Burton, Ph.D. jdburton1 at gmail.com Research Assistant Professor University of Nebraska Lincoln Physics and Astronomy Office Ph. (402) 472 2499 Mobile Ph. (402) 419 9918 310A Jorgensen Hall CV: http://tinyurl.com/2avltsc ***

[Pw_forum] using wf_collect only for a few bands

takes way too much disk space and my cluster administrator starts barking at me. I've looked in the code and I might be able to figure out how to do it in a very ad hoc way, but I'm wondering if anyone has a quicker solution. Cheers, J. D. ************

[Pw_forum] Why does dos.x look for evc.dat files?

know I can just grab the eigenvalues and weights and do this myself (just add up a series of properly weighted gaussians, one at each eigenvalue) . but that seems to defeat the purpose of having a standardized code. J Cheers, J. D. ************ J. D. Burton, Ph.D

[Pw_forum] where does pp.x get degauss from for plot_num = 3?

? I want to try changing this to see what happens to the result. Cheers, J. D. Burton ************ J. D. Burton, Ph.D. jdburton1 at gmail.com University of Nebraska Lincoln Physics and Astronomy Office Ph. (402) 472 2499 Mobile Ph. (402) 419 9918 310A

[Pw_forum] projwfc problem: sum of pdos doesn't match total dos

Derek, You should also include 3S and 3P channels, since their corresponding atomic pseudowfcs will each contain one radial node, whereas your 2S and 2P atomic pseudowfcs do not (or at least should not) contain any. Cheers, J. D. J. D. Burton, Ph.D. jlz101

[Pw_forum] projwfc problem: sum of pdos doesn't match total dos

ture, like setting U_projection_type to 'file'. See the INPUT_PW.txt file for details on that. Cheers, J. D. ************ J. D. Burton, Ph.D. jlz101 at unlserve.unl.edu University of Nebraska Lincoln Physics and Astronomy Office Ph. (402) 472 249

[Pw_forum] projwfc problem: sum of pdos doesn't match total dos

ntain atomic d-wavefunctions of carbon. That would explain why the sum of your projected dos doesn't match your total density, i.e. the extra peaks are d-bands. Cheers, J. D. ************ J. D. Burton, Ph.D. jlz101 at unlserve.unl.edu University of Nebraska Lincoln P

[Pw_forum] fermi level

with an increased nbnd (larger than the number of valence electrons) so that some conduction band levels are also calculated. Cheers, J. D. J. D. Burton, Ph.D. jlz101 at unlserve.unl.edu University of Nebraska Lincoln Physics and Astr