Re: [Wien] Questions about imposing external magnetic field on no-magnetic system
I looked at the Landau quantization Wikipedia entry [1]. However, it was not clear to me whether this was needed to describe a system with moving spin (e.g., oscillating spins). If so, I think the answer to your question it that your not missing anything and WIEN2k does not have an external magnetic field implementation for Landau quantization. In Chapter 10 Landau Quantization on page 182 of the book titled "Quantum Hall Effects: Recent Theoretical and Experimental Developments" by Zyun F. Ezawa, it mentions that spinless theory is frequently considered when the spin degree of freedom can be ignored, such that a spin frozen system becomes a good approximation under the condition that the Zeeman energy is large. Previously, I didn't understand Dr. Novak's reference to the frozen spin method [2], but it seems now that might be why he mentioned it. The NMR slides [3,4] do show B_ext in the H_NMR equation, but I don't see it described in which input file it is to be included (or if just part of a result in an output file). There is the external magnetic field value that can be entered in case.inorb [5]. Perhaps, the NMR program also uses that too. Of note, it was estimated before that a Bext value of a least 1728 T may be needed to see any noticeable effect in the plots (if the default autoscale-like settings are used) [6]. [1] https://en.wikipedia.org/wiki/Landau_quantization [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01508.html [3] http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf [4] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/nmr-chemical-shift.pdf [5] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12904.html [6] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11093.html On 7/15/2017 4:56 AM, Karel Vyborny wrote: Interesting, I didn't know that WIEN2k can figure out what "band structure with B>0" is... I thought there ought to be some Landau quantisation which is hard to do except for idealised systems. Am I missing something here? KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Sat, 15 Jul 2017, Peng Bingrui wrote: Dear professor Blaha Thank you very much for your suggestions. However, I'm still kind of confused, because my purpose is to see the change of band structure under external magnetic field, and l'm wondering whether NMR calculation can do this ? I'm sorry for my limited knowledge as an undergraduate student. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China From: Wien on behalf of pieper Sent: Wednesday, July 12, 2017 1:15:41 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Questions about imposing external magnetic field on no-magnetic system In case no one has answered this up to now: ad 1) The procedure itself is ok. You might want switch on SO first and converge that without the orbital potential to establish a zero-field base line. Remember to put in LARGE fields - your off-the-shelf lab field of 10 T will not show up at any energy precision you can achieve. Estimate the energy of 1 mu_B in 10 T field in Ry units to see that. Note that your not-so-recent version of Wien2k is not the best for the task. The latest version is 17.1. With 16.1 came the NMR package which should be much better suited to calculate the effects of a magnetic field. ad 2) If you apply a magnetic field experimentally in the lab you do it at all atoms. I suppose you want to model that situation. imho it makes little sense to exempt one or two of your atoms from the field. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.07.2017 12:20, schrieb Peng Bingrui: > Dear professor Blaha and WIEN2K users > > I'm running WIEN2K of 14 version on Linux system. I'm going to impose > external magnetic field on LaPtBi, a no-magnetic material. The > procedure that I'm going to use is : > > 1、Do a no-SO calculation : runsp_c_lapw. > > 2、Do a SO calculation : runsp_c_lapw -so -orb, while including > external magnetic field as orbital potential in the same time. > > My questions are: > > 1、Whether this procedure is OK ? If it is not OK, what is the right > one ? > > 2、Which atoms and which orbitals should I treat with orbital > potential ? The electron configurations of these 3 atoms are: La (5d1 > 6s2) ; Pt (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3). > > Thanks very much for your attention. > > Sincerely yours, > > Bingrui Peng > > from the Department of Physics, Nanjing University, China ___ 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.m
Re: [Wien] (no subject)
Thank you, Ali, for the bug report and Gavin for the analysis! BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is no need to change w2w. I have not done extensive tests, but Tutorial 1 worked in the SP mode. I hope your calculation will now work too 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.ca On Sat, Jul 15, 2017 at 1:30 AM, Gavin Abo wrote: > There may be two problems. > > The first problem could be with wien2wannier. The WIEN2k 17.1 package seems > to have a version 1 write_inwf_lapw file: > > username@computername:~/Desktop$ cd $WIENROOT > username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw > __version__ = "$version: v1.0.0-273-gaf9ce6b$" > > The version 1 file might not have supported a spin polarized calculation > (i.e., may not have took a "-up" flag). > > The version 2 file might be needed from github [ > https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw > ]: > > username@computername:~/WIEN2k$ mv write_inwf_lapw write_inwf_lapw.orig > username@computername:~/WIEN2k$ wget > https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw > username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw > __version__ = "$version: v2.0.0-7-g4c51be8$" > username@computername:~/WIEN2k$ chmod 775 write_inwf_lapw > > The second problem could be with BerryPI. The Wien2Wannier 2.0 User’s Guide > in section "2.13 write_inwf — prepare input file for w2w" on page 10 [ > https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf > ] has: > > write_inwf [-up|-dn] -bands Nmin Nmax [PROJ [PROJ ...]] (noninteractive) > > So "write_inwf -up" is needed to create case.inwfup. > > However, in the BerryPI output you can see: > > [ BerryPI ] Calling command: /usr/bin/python2.7 > /home/ccms/storage/code/write_inwf -mode MMN -bands 1 27 > > The "-up" seems to be missing in the command, thus, the: > > error while processing def file `upw2w.def': file not found, unit 5, file > /home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup > > It seems to me that the file berrypi [ > https://github.com/spichardo/BerryPI/blob/master/berrypi ] is not able to > handle the -up flag yet for write_inwf, but I don't know the Python language > as well as others. So I could be wrong. > > As was mentioned before, maybe a workaround is copy the case.inwf that is > created to case.inwfup and case.inwfdn [ > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html ] > or create them with the version 2 write_inwf and then rerun the berrypi > command again. > > > On 7/14/2017 1:42 PM, ali ali wrote: > > Dear Elias Assman, > I am working on BerryPI code. After completing scf when I want to run the > berrypi command it gives the following error. I don't know what to do know? > I will be very thankful to you if you guide me. > Best Regards > ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6 > [ BerryPI ] Spin polarization is activated > [ BerryPI ] Proceed with the k-mesh [6, 6, 6] > [ BerryPI ] Starting BerryPI Automation for 96 > [ BerryPI ] New working directory: /home/ccms/WIEN2k/ali/BiFeO3/96 > [ BerryPI ] w2kpath = /home/ccms/storage/code > [ BerryPI ] pypath = /usr/bin/python2.7 > [ BerryPI ] bppath = /home/ccms/storage/code/SRC_BerryPI/BerryPI > [ BerryPI ] +++Version 1.3.3 (Mar 14, 2016) > > [ BerryPI ] Python version: 2.7.1 > [ BerryPI ] Numpy version: 1.11.0 > [ BerryPI ] Copied 96.struct to 96.ksym > [ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen -fbz >1 symmetry operations without inversion > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) > length of reciprocal lattice vectors: 0.864 0.864 0.682 0.000 > 0.000 0.000 > Specify 3 mesh-divisions (n1,n2,n3): > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) > 216 k-points generated, ndiv= 6 6 6 > KGEN ENDS > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+304io 0pf+0w > [ BerryPI ] Calling command: cp 96.klist 96.klist_w90 > [ BerryPI ] Calling command: x lapw1 -up > LAPW1 END > 118.8u 1.8s 2:00.69 99.9% 0+0k 0+307072io 0pf+0w > [ BerryPI ] Calling command: x lapw1 -dn > LAPW1 END > 119.3u 1.9s 2:01.30 99.9% 0+0k 0+303720io 0pf+0w > [ BerryPI ] Determine number of bloch bands in spin-polarized mode based on > *.scf2(up/dn) > [ BerryPI ] spin = up > [ BerryPI ] Number of bloch bands is [1, 27] > [ BerryPI ] spin = dn > [ BerryPI ] Number of bloch bands is [1, 22] > [ BerryPI ] Calling command: /usr/bin/python2.7 > /home/ccms/storage/code/write_inwf -mode MMN -bands 1 27 > [ BerryPI ] Calling command: write_win > [ BerryPI ] Calling command: /usr/bin/python2.7 > /home/ccms/storage/code/SRC_BerryPI/BerryPI/win2nnkp.py 96 > [ BerryPI ] file 96.scf2up
Re: [Wien] The number of bands is less than what I want
An additional comment: You might consider upgrading from 13.1 to the latest WIEN2k version (17.1) because of the dynamical Emax in case.in1(c) [1]. [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03255.html [3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03257.html On 7/15/2017 7:26 AM, Xavier Rocquefelte wrote: Dear Bingrui Peng What are the eigenvalues and how many bands do you have in the valence states. When you did "x lapw1 -band" what was the energy range of your calculation. Look at the case.output1 file, it contains the eigenvalues for each k-points. You will then see the number of bands and energy range. Cheers Xavier Le 15/07/2017 à 12:57, Peng Bingrui a écrit : Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4# major ticks, minor ticks 1.0 1# character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -14.0 28.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.6847884066# Fermi switch, Fermi-level (in Ry units) 1 99 # number of bands for heavier plotting 1,1 0 11.0# jatom, jtype, size of heavier plotting --- I want to get 99 bands plotted, but there are only 80 bands shown when I open case.bands.agr. And note that although I set the energy range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which is much lower than 28.0 eV. What should I do to get more bands ? Thank you very much for your attention. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China ___ 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] The number of bands is less than what I want
Dear Bingrui Peng What are the eigenvalues and how many bands do you have in the valence states. When you did "x lapw1 -band" what was the energy range of your calculation. Look at the case.output1 file, it contains the eigenvalues for each k-points. You will then see the number of bands and energy range. Cheers Xavier Le 15/07/2017 à 12:57, Peng Bingrui a écrit : Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4# major ticks, minor ticks 1.0 1# character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -14.0 28.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.6847884066# Fermi switch, Fermi-level (in Ry units) 1 99 # number of bands for heavier plotting 1,1 0 11.0# jatom, jtype, size of heavier plotting --- I want to get 99 bands plotted, but there are only 80 bands shown when I open case.bands.agr. And note that although I set the energy range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which is much lower than 28.0 eV. What should I do to get more bands ? Thank you very much for your attention. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China ___ 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 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] The number of bands is less than what I want
Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4# major ticks, minor ticks 1.0 1# character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -14.0 28.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.6847884066# Fermi switch, Fermi-level (in Ry units) 1 99 # number of bands for heavier plotting 1,1 0 11.0# jatom, jtype, size of heavier plotting --- I want to get 99 bands plotted, but there are only 80 bands shown when I open case.bands.agr. And note that although I set the energy range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which is much lower than 28.0 eV. What should I do to get more bands ? Thank you very much for your attention. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China ___ 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] Questions about imposing external magnetic field on no-magnetic system
Interesting, I didn't know that WIEN2k can figure out what "band structure with B>0" is... I thought there ought to be some Landau quantisation which is hard to do except for idealised systems. Am I missing something here? KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Sat, 15 Jul 2017, Peng Bingrui wrote: Dear professor Blaha Thank you very much for your suggestions. However, I'm still kind of confused, because my purpose is to see the change of band structure under external magnetic field, and l'm wondering whether NMR calculation can do this ? I'm sorry for my limited knowledge as an undergraduate student. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China From: Wien on behalf of pieper Sent: Wednesday, July 12, 2017 1:15:41 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Questions about imposing external magnetic field on no-magnetic system In case no one has answered this up to now: ad 1) The procedure itself is ok. You might want switch on SO first and converge that without the orbital potential to establish a zero-field base line. Remember to put in LARGE fields - your off-the-shelf lab field of 10 T will not show up at any energy precision you can achieve. Estimate the energy of 1 mu_B in 10 T field in Ry units to see that. Note that your not-so-recent version of Wien2k is not the best for the task. The latest version is 17.1. With 16.1 came the NMR package which should be much better suited to calculate the effects of a magnetic field. ad 2) If you apply a magnetic field experimentally in the lab you do it at all atoms. I suppose you want to model that situation. imho it makes little sense to exempt one or two of your atoms from the field. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.07.2017 12:20, schrieb Peng Bingrui: > Dear professor Blaha and WIEN2K users > > I'm running WIEN2K of 14 version on Linux system. I'm going to impose > external magnetic field on LaPtBi, a no-magnetic material. The > procedure that I'm going to use is : > > 1、Do a no-SO calculation : runsp_c_lapw. > > 2、Do a SO calculation : runsp_c_lapw -so -orb, while including > external magnetic field as orbital potential in the same time. > > My questions are: > > 1、Whether this procedure is OK ? If it is not OK, what is the right > one ? > > 2、Which atoms and which orbitals should I treat with orbital > potential ? The electron configurations of these 3 atoms are: La (5d1 > 6s2) ; Pt (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3). > > Thanks very much for your attention. > > Sincerely yours, > > Bingrui Peng > > from the Department of Physics, Nanjing University, China > ___ > 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 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 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] Questions about imposing external magnetic field on no-magnetic system
Dear professor Blaha Thank you very much for your suggestions. However, I'm still kind of confused, because my purpose is to see the change of band structure under external magnetic field, and l'm wondering whether NMR calculation can do this ? I'm sorry for my limited knowledge as an undergraduate student. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China From: Wien on behalf of pieper Sent: Wednesday, July 12, 2017 1:15:41 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Questions about imposing external magnetic field on no-magnetic system In case no one has answered this up to now: ad 1) The procedure itself is ok. You might want switch on SO first and converge that without the orbital potential to establish a zero-field base line. Remember to put in LARGE fields - your off-the-shelf lab field of 10 T will not show up at any energy precision you can achieve. Estimate the energy of 1 mu_B in 10 T field in Ry units to see that. Note that your not-so-recent version of Wien2k is not the best for the task. The latest version is 17.1. With 16.1 came the NMR package which should be much better suited to calculate the effects of a magnetic field. ad 2) If you apply a magnetic field experimentally in the lab you do it at all atoms. I suppose you want to model that situation. imho it makes little sense to exempt one or two of your atoms from the field. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.07.2017 12:20, schrieb Peng Bingrui: > Dear professor Blaha and WIEN2K users > > I'm running WIEN2K of 14 version on Linux system. I'm going to impose > external magnetic field on LaPtBi, a no-magnetic material. The > procedure that I'm going to use is : > > 1、Do a no-SO calculation : runsp_c_lapw. > > 2、Do a SO calculation : runsp_c_lapw -so -orb, while including > external magnetic field as orbital potential in the same time. > > My questions are: > > 1、Whether this procedure is OK ? If it is not OK, what is the right > one ? > > 2、Which atoms and which orbitals should I treat with orbital > potential ? The electron configurations of these 3 atoms are: La (5d1 > 6s2) ; Pt (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3). > > Thanks very much for your attention. > > Sincerely yours, > > Bingrui Peng > > from the Department of Physics, Nanjing University, China > ___ > 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 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 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
