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 <gs...@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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aqGGMqyg0o1HWvw_KApuE9LP1vm-IKAOdxmpl6T-Cy0&s=NiPDO8_e6eaf5fJw7kvwb0V4RxsmL3d56krOc-3CMN0&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aqGGMqyg0o1HWvw_KApuE9LP1vm-IKAOdxmpl6T-Cy0&s=7VhZjTQVxq1cltjcotT8rS6xz36egP4Y4iW7rEUpa4A&e= >
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