Re: [Wien] lapw7 with spin-orbit
Dear Mikhail, I suggest setting up a different folder (to avoid mess), for instance "wfplot". Then you can copy (or better link) relevant files from your SCF calculation into this folder: 5 ,'wfplot.in7c', 'old','formatted',0 8 ,'wfplot.struct', 'old','formatted',0 10,'./wfplot.vector','old','unformatted',0 18,'wfplot.vsp', 'old','formatted',0 At this point you need to take SOC vector file case.vectorso and call it wfplot.vector within that folder to trick LAPW7. Then you can extract and plot WFs. For degenerate states WFs can be extracted separately, then put as different blocks in one XSF file and added up in xcrysden. This is a delicate part, and I will not go into details, unless you really need it. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster From: Wien on behalf of Mikhail Nestoklon Sent: Sunday, July 5, 2020 15:35 To: A Mailing list for WIEN2k users Subject: [Wien] lapw7 with spin-orbit Dear wien2k community, I am trying to use lapw7 to plot a particular wave function for the case with spin-orbit switched on. In the manual it is mentioned that "It should be easy to run lapw7 in parallel mode, and/or to apply it to wave function data obtained by a spin-orbit interaction calculation. None of these options have been implemented so far." Does anyone has some recommendations how this can be done? I have tried to change the lapw7.def to use SO results (replaced case.vector with case.vectorso[_n] file), this kind of worked, but the result is not what I expected. The energy mentioned in case.output7 file corresponds to the band number in the file without spin-orbit interaction. And the wave function looks like the one for the band numbered accordingly to the output of lapw1, not lapwso. I am pretty sure that lapw7 uses the "so" file: when I forgot to remove RLOs, the result was totally incorrect. Of course, I will read the source code, but I don’t believe nobody tried to use lapw7 with SO before. Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ 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] lapw7 with spin-orbit
Dear wien2k community, I am trying to use lapw7 to plot a particular wave function for the case with spin-orbit switched on. In the manual it is mentioned that "It should be easy to run lapw7 in parallel mode, and/or to apply it to wave function data obtained by a spin-orbit interaction calculation. None of these options have been implemented so far." Does anyone has some recommendations how this can be done? I have tried to change the lapw7.def to use SO results (replaced case.vector with case.vectorso[_n] file), this kind of worked, but the result is not what I expected. The energy mentioned in case.output7 file corresponds to the band number in the file without spin-orbit interaction. And the wave function looks like the one for the band numbered accordingly to the output of lapw1, not lapwso. I am pretty sure that lapw7 uses the "so" file: when I forgot to remove RLOs, the result was totally incorrect. Of course, I will read the source code, but I don’t believe nobody tried to use lapw7 with SO before. Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ 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] lapw7
Hi, Sorry for a long question. What I want to do is find out parity eigenvalues of wave functions (with SOC turned on) at 8 time reversal invariant points for space groups with non-symmporphic group operations. I've tried a few workaround without luck. x irrep does not work for k-points on the surface of the BZ. So I tried to plot the wave function using lapw7. But lapw7 does not support SOC. I then tried copying case.vectorso to case.vector. It worked. lapw7 prints out wave function in case.psink. So I suppose this is the spin-up part of the wave function. (My calculation is non-spin polarized with SOC). As a test case, I calculated the parity using x irrep and then plotted large components of the wave function using lapw7. It seems that the resulting wave functions do not have the parity expected from the output of x irrep. My main question is as follows, In a non-spin polarized calculation, the spin up and spin down parts of the wave function are stored in case.vectorso and case.vectorsodn (assuming that only lapw basis is used). Therefore, it should be alright to just copy case.vectorso to case.vector and run lapw7, right? (If I'm only interested in the wave function of spin up channel). Thanks. ___ 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] lapw7
The Wien2k userguide for case.in7(c) has format(A3,1X,A3,1X,A5) for the switch iunit whpsi line. If you have ABS ANG LARGE The first A3 reads ABS (three places). The second format input 1X reads the one blank space (one place) between ABS and ANG. For RE ANG LARGE The A3 needs to read RE (two places) plus a space (one place) [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011475.html]. So check and make sure that there are exactly two blank spaces between RE and ANG. On 1/14/2013 6:55 PM, Yundi Quan wrote: Hi, I used the following input file for lapw7. But I got an error message saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be ANG, AU or ATU. I tried all of them. But none of them worked. Can anyone offer me any suggestions? 3D RTHO 0 0 0 2 3 0 0 3 0 3 0 3 0 0 3 3 141 141 141 25 25 25 NO REANGLARGE 1 0 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130114/6d5d56ee/attachment.htm
