[Wien] [Wien2K] help for EELS calculations in a spin-polarized system
Laurence Marks
laurence.marks at gmail.com
Mon Feb 17 04:52:57 CET 2020
Concerning a), I believe you should ignore the "error" as not relevant (at
least that is what I was told).
For b), I believe the extend potential is an experimental feature, I would
not use it.
For c), are you using a core hole (full or patial)? Is your hole spin
polarized? You will get a different answer about the "right" physics to use
from Peter and I. I believe you should use a spin-polarized 1/2 Slater hole
and a background charge, and use runfsm so the spin does not change.
For d), what do you really mean by STEM -- AC with sync'd HAADF, off-zone
or averaged scans over 1-10nm? Remember that no dynamical effects are
included in the simulations (channeling, ALCHEMI). Probably just average;
you are not doing the correct DWA for the high-energy Bloch/channelling
states so it will never be right except by luck (unless you are
pseudo-kinematical off zone).
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sun, Feb 16, 2020, 20:53 Gavin Abo <gsabo at crimson.ua.edu> wrote:
> I'm not an expert on telnes3, but some comments below.
>
> The WIEN2k 19.1 usersguide [1] on page 202 has:
>
> *case.vtotal (I). Total crystal potential (can be generated by lapw0).
> Read if EXTEND POTENTIAL is used.*
>
> From that statement, I suppose it means that after a spin-polarized
> calculation (runsp_lapw ...), NR2V needs changed to R2V in case.in0 [2]
> followed by executing "x lapw0" to output the two files case.vtotal
> (defined as unit 9 to lapw0 in x_lapw) and case.vtotaldn (written by
> SRC_lapw0/lapw0.F).
>
> Your error message points to a possible interface code bug between lapw0
> and telnes3 as the program is looking for case.vtotalup instead of
> case.vtotal.
>
> A workaround might be to copy case.vtotal to case.vtotalup before running
> "x telnes3 -up" while in the case directory (i.e., try2-omp in your case)
> with the command:
>
> cp try2-omp.vtotal try2-omp.vtotalup
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aqGGMqyg0o1HWvw_KApuE9LP1vm-IKAOdxmpl6T-Cy0&s=VY8qnB8OeT-iBbN9xJ8wvf-u4Qi982LmY188t2mNg1c&e=>
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14623.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg14623.html&d=DwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aqGGMqyg0o1HWvw_KApuE9LP1vm-IKAOdxmpl6T-Cy0&s=SWAXjkggQforkvgiN9LNeMXKrWnmnB2A347sGyyE5Uw&e=>
>
> On 1/4/2020 1:09 AM, sha haozhi wrote:
>
> Dear Wien2k experts and users,
>
> Recently, I’m calculating the EELS spectra of a spin-polarized system
> (LuFeO3 related material) using Wien2K 19.1. I followed the guide in the
> manual but some errors happened and I can’t figure out how to solve it.
>
> (a) After invoking ‘x tenels3 -up’, there was a warning message in
> case.outputenls file like “:WARN : bad integral E= La= l= i=
> 0Typ= I= 0.51E-07err = 0.64E-09 or 1% q= 0.20E+00”. However, the
> result seems right.
>
> (b) When I added ‘EXTEND POTENTIAL’ term and set Rmax = 3 in
> case.innes, a fatal error happened and I didn’t know what cause it.
>
> *rtl: severe (24): end-of-file during read, unit 19, file
> .../try2-omp.vtotalup*
>
> *Image PC Routine Line
> Source *
>
> *telnes3 00000000004DCD1B Unknown Unknown
> Unknown*
>
> *telnes3 00000000004FA2E2 Unknown Unknown
> Unknown*
>
> *telnes3 0000000000455065 ewp_init_ 291
> ewp_init.f*
>
> *telnes3 00000000004494A8 extend_wien2k_pot 79
> extend_wien2k_potential.f*
>
> *telnes3 000000000041A7FE insld_ 147
> insld.f*
>
> *telnes3 000000000041758C hfsd_ 52
> hfsd.f*
>
> *telnes3 000000000040FADA corewavefunction_ 113
> corewavefunction.f*
>
> *telnes3 0000000000414285 MAIN__ 80
> elnes.f*
>
> *telnes3 0000000000404FA2 Unknown Unknown
> Unknown*
>
> *libc-2.17.so <http://libc-2.17.so> 00002B869E9D53D5
> __libc_start_main Unknown Unknown*
>
> *telnes3 0000000000404EA9 Unknown Unknown
> Unknown*
>
> *0.014u 0.013s 0:00.08 25.0% 0+0k 0+0io 0pf+0w*
>
> *error: command .../telnes3 uptelnes3.def failed*
>
> (c) To get the spectrum of a spin-polarized atom like Fe, should I do
> the calculations for spin up and down and then add the spectra directly?
> When doing the spin up calculation, I invoked both ‘x qtl -telnes -up’ and
> ‘x qtl -telnes -dn’, do I need to do this again when doing the spin down
> calculation or I can directly run ‘x telnes3 -dn’?
>
> (d) The experimental spectrum (from STEM) I get is an average signal of
> oxygen atoms located in a layer. To compare the simulated result with the
> experimental one, can I calculate the spectra of these oxygen atoms
> separately and then add them together?
>
>
>
> My case.innes is as follows:
>
> *“LuFeO-try2 O-K*
>
> *33*
>
> *1 0*
>
> *528.00*
>
> *300*
>
> *-8.0000 32.0000 0.1000*
>
> *26.00 25.00 # collection semi-angle and convergence semi-angle*
>
> *50 2 # NR NT*
>
> *1.00*
>
> *DETECTOR POSITION*
>
> *0.000 0.000*
>
> *MODUS*
>
> *energy*
>
> *SELECTION RULE*
>
> *n*
>
> *LSELECTION RULE*
>
> *d*
>
> *INITIALIZATION*
>
> *y y*
>
> *y y*
>
> *RELATIVISTIC*
>
> *1*
>
> *ORIENTATION SENSITIVE*
>
> *90.00 0.00 0.00*
>
> *QGRID*
>
> *U*
>
> *END”*
>
>
>
> Thanks a lot if there are some suggestions.
>
> Best wishes.
>
>
>
> Haozhi Sha
>
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