[Wien] Band sort criteria in scf2 files
Hi dear Wien users, I am running the latest version of wien2k, 17.1 I would appreciate any help you could give me: I was wondering what is the criteria wien2k uses to sort the bands in case.scf2 files and how are they coupled to the selected orbitals in lstart step? Do i have to sort the orbitals by energy to know the corresponding band in scf2 files? Thanks for your time. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Some questions about output files
Hi dear Wien users, I am running the latest version of wien2k, 17.1 I have a couple of questions about output files generated with wien2k, I was looking for answers in the UG and other sites but i couldn't find the answer. The first question is about the asterisks simbols that appears after the selection of the separation energy between core and valence states in lstart, I can see that some orbitals are tagged with an asterisk, what are the asterisk standing for? Maybe its an obvious answer but i can't figure it out. The other question is about the bands showing in the scf2 file, why does it only shows a fraction of the total bands? (apparently the last 16 bands) Thanks for your time and patience. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Extra vertical lines in bandstructure in spaghetti
Hi, thank you for your response, I changed the data toler value from 1.d-07 to 1.d-05 by myself, and recompiled with ./siteconfig, R Compile/Recompile, S Select program, spaghetti but the problem still persist. Who should i send the files to? Thanks for your answer and your time Regards 2018-02-19 20:29 GMT-08:00 Gavin Abo <gs...@crimson.ua.edu>: > What did you change the data toler value to? The 1.d-07 [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html > ] to 1.d-05 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at > /msg16402.html ]? > > You used bz_lin.patch [ https://github.com/gsabo/WIEN2 > k-Patches/tree/master/17.1 ] or changed bz_lin.f yourself (by hand)? > > How did you recompile? make clean, make, cp spaghetti .. or ./siteconfig, > R Compile/Recompile, S Select program, spaghetti? > > It may be that nobody can help further without having a case.struct and > case.klist_band to reproduce the bandstructure like last time [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15781.html > ]. > > > On 2/19/2018 3:23 PM, Sergio Castillo Robles wrote: > >> Hi dear Wien users, >> >> I would appreciate any help you could give me to solve this problem: >> >> I am running the latest version of wien2k, 17.1 in a computer with >> Processor (CPU): Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz >> Speed: 1,998.00 MHz >> Cores: 4 RAM: 2.0 GiB >> OS: Linux 2.6.31.14-0.8-default x86_64 >> System: openSUSE 11.2 (x86_64) >> KDE: 4.3.5 (KDE 4.3.5) "release 0" >> SUSE Linux 4.4.1 gcc-4_4-branch revision 150839 >> >> The problem occurs when i plot the bandstructure in wien2k following >> the steps as the UG suggests, in the graph there are a bunch of >> vertical lines between the M and K points, and the same lines appears >> when i select the k-path with xcrysden. I have tried changing the value >> in the bz_lin.f file as someone suggests but the issue continues. >> >> What is generating this extra lines? >> >> Thanks for your time. Best regards. >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Extra vertical lines in bandstructure in spaghetti
Hi dear Wien users, I would appreciate any help you could give me to solve this problem: I am running the latest version of wien2k, 17.1 in a computer with Processor (CPU): Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz Speed: 1,998.00 MHz Cores: 4 RAM: 2.0 GiB OS: Linux 2.6.31.14-0.8-default x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.5 (KDE 4.3.5) "release 0" SUSE Linux 4.4.1 gcc-4_4-branch revision 150839 The problem occurs when i plot the bandstructure in wien2k following the steps as the UG suggests, in the graph there are a bunch of vertical lines between the M and K points, and the same lines appears when i select the k-path with xcrysden. I have tried changing the value in the bz_lin.f file as someone suggests but the issue continues. What is generating this extra lines? Thanks for your time. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Forrtl error in x lapw -band for TiC example
Hi dear Wien users, I would appreciate any help you could give me to solve this problem: I am running the latest version of wien2k, 17.1 in a computer with Processor (CPU): Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz Speed: 1,998.00 MHz Cores: 4 RAM: 2.0 GiB OS: Linux 2.6.31.14-0.8-default x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.5 (KDE 4.3.5) "release 0" SUSE Linux 4.4.1 gcc-4_4-branch revision 150839 The problem is the following: Im currently using the web interface in firefox, I used the data provided in the UG for the TiC example, and everything runs fine until i get to the bandstructure section. When i try to calculate the eigenvalues by clicking in the button x lapw1 -band it shows a message error: - Commandline: x lapw1 -band Program input is: "" forrtl: severe (24): end-of-file during read, unit 5, file /home/armando/armando.in1c Image PCRoutineLine Source lapw1c 0050A69D Unknown Unknown Unknown lapw1c 005091A5 Unknown Unknown Unknown lapw1c 004B6489 Unknown Unknown Unknown lapw1c 004661A8 Unknown Unknown Unknown lapw1c 004659B8 Unknown Unknown Unknown lapw1c 00492659 Unknown Unknown Unknown lapw1c 00436566 parallel_mp_init_ 75 modules_tmp_.F lapw1c 0041786F gtfnam_89 gtfnam_tmp_.F lapw1c 00432DAD MAIN__ 35 lapw1_tmp_.F lapw1c 00404F4C Unknown Unknown Unknown libc.so.6 2B431C49AA7D Unknown Unknown Unknown lapw1c 00404E49 Unknown Unknown Unknown 0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /opt/WIEN2k/lapw1c lapw1.def failed P.D. I think that the file in1c has been created in another directory maybe? Any suggestion will be appreciated. Thanks for your time. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
