[Wien] Slab symmetry with SOC
Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to include these symmetries. My calculations work well with fully primitive cell, and also with space group 6 (actually sgroup rotates the slab, so that mirror plane becomes 001, but this of course does not matter). But I think that in every problem one should include the necessary symmetries a priori, not only to save time, but to avoid some spurious results. Could you please give me at least some hint? I could also send my slab if necessary. Regards, Lukasz On 12/5/2013 10:03 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100]. Without SOC one can find more symmetries, and one has only 15 inequivalent atoms. However, when performing the calculation with such slab the results are different compared to the complex calculation with pure slab of 29 atoms. I believe that the correct result in this calculation is that surface bands along [100] and [-100] are the same, and bands along [010] and [0-10] are different. So one should have 3 slightly different set of surface bands: along [100] (identical to [-100]), [010], and [0-10]. Of course on the opposite surfaces of the slab things will have the inversion symmetry. I believe that one of the programs, e.g. symmetso should in principle be able to find out, whether the symmetries are correct or not, and produce the correct struct file, which is possibly a bit more symmetric than the original file. Please advise. Regards, Lukasz ___ 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] Slab symmetry with SOC
For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none. I can hardly comment on a specific feature without doing the slab myself. Please have a look into the lecture notes about spin-orbit coupling and the reduction of symmetry due to so (from our web-site). There is a plot and table for a small specific example. Hwoever, note two remarks: sgroup is completely irrelevant for this (as it does not know about spin-orbit). symmetso is obviously not as much tested as sgroup or symmetry. So be sure to use the latest version. If you have doubts about symmetso, I need the struct file and the specific concerns. On 12/13/2013 10:00 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to include these symmetries. My calculations work well with fully primitive cell, and also with space group 6 (actually sgroup rotates the slab, so that mirror plane becomes 001, but this of course does not matter). But I think that in every problem one should include the necessary symmetries a priori, not only to save time, but to avoid some spurious results. Could you please give me at least some hint? I could also send my slab if necessary. Regards, Lukasz On 12/5/2013 10:03 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100]. Without SOC one can find more symmetries, and one has only 15 inequivalent atoms. However, when performing the calculation with such slab the results are different compared to the complex calculation with pure slab of 29 atoms. I believe that the correct result in this calculation is that surface bands along [100] and [-100] are the same, and bands along [010] and [0-10] are different. So one should have 3 slightly different set of surface bands: along [100] (identical to [-100]), [010], and [0-10]. Of course on the opposite surfaces of the slab things will have the inversion symmetry. I believe that one of the programs, e.g. symmetso should in principle be able to find out, whether the symmetries are correct or not, and produce the correct struct file, which is possibly a bit more symmetric than the original file. Please advise. Regards, Lukasz ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] hf calculations
Dear, I try to use Wien2k + hybrid calculation on a very simple compound MgO (obviously, this is a test). The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013). i) The DFT calculation seems ok. My batch is /#!/bin/bash// // init_lapw -vxc 13 -ecut -6.0 -numk 1000 -b// // run_lapw -ec 0.0001 -NI // //exit/ The calculation gives a GAP of 4.764 eV (as in exercice 13 of http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) ii) After a /save_lapw/, i use the programs /init_hf_lapw/ (with NBAND=12 and a 4x4x4 k-point mesh without reduction) and run_lapw -hf /-ec 0.0001 -NI //and ... The message are : LAPW0 END LAPW0 END LAPW1 END mv: ne peut évaluer `MgO.vector': Aucun fichier ou répertoire de ce type LAPW1 END mv: ne peut évaluer `MgO.vectorhf_old': Aucun fichier ou répertoire de ce type FOURIR2 - Error stop error / iii) In the log file, I can read :/ (x) lapw0 -grr (x) lapw0 (x) lapw1 (x) lapw1 (x) lapw2 /In the scratch disk, I find the file called MgO.vector (generated by the first /lapw1/). But, i don't have the MgO.vectorhf file (generated by the second lapw1, yes ? no ?)... I think it is a very simple mistake, but i can not find it ... --)) Thanks for your help Sebastien Petit / / ___ 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] Calculate DOS after bandstructure
Dear WIEN2k authors users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to recalculate case.vector file using tetrahedral k-mesh to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours sincerely, Saurabh Samant ___ 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] hf calculations
Hi, For hf calculations the scratch directory needs to be the same as the working directory. You have to set your SCRATCH as ./ We will change that in the next release of WIEN2k such that hf works also with another directory for scratch. F. Tran On Fri, 13 Dec 2013, Sebastien Petit wrote: Dear, I try to use Wien2k + hybrid calculation on a very simple compound MgO (obviously, this is a test). The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013). i) The DFT calculation seems ok. My batch is #!/bin/bash init_lapw -vxc 13 -ecut -6.0 -numk 1000 -b run_lapw -ec 0.0001 -NI exit The calculation gives a GAP of 4.764 eV (as in exercice 13 of http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) ii) After a save_lapw, i use the programs init_hf_lapw (with NBAND=12 and a 4x4x4 k-point mesh without reduction) and run_lapw -hf -ec 0.0001 -NI and ... The message are : LAPW0 END LAPW0 END LAPW1 END mv: ne peut évaluer `MgO.vector': Aucun fichier ou répertoire de ce type LAPW1 END mv: ne peut évaluer `MgO.vectorhf_old': Aucun fichier ou répertoire de ce type FOURIR2 - Error stop error iii) In the log file, I can read : (x) lapw0 -grr (x) lapw0 (x) lapw1 (x) lapw1 (x) lapw2 In the scratch disk, I find the file called MgO.vector (generated by the first lapw1). But, i don't have the MgO.vectorhf file (generated by the second lapw1, yes ? no ?)... I think it is a very simple mistake, but i can not find it ... --)) Thanks for your help Sebastien Petit ___ 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] Slab symmetry with SOC
Dear Prof. Blaha, dear Wien2k users, I attach the most symmetric slab which I was able to produce. I try with 15 atoms in order to save time with testing, later I am planning to do a larger slab. You could see that now the surface normal is 100, I started with 001, but sgroup swapped axes -- but this is fine. So now the in-plane magnetization is along 001, and it's the same as the mirror plane normal axis (becuase the space group is the 6_Pm with the unique c-axis). I believe that my system should have an inversion symmetry even with SOC. And at the same time I believe that the two surface atoms (in this case atom 1 and atom 15) should have their unique positions (they should not be merged into a single position as they would without SOC). I would appreciate the advice on how to make a spin-polarized calculation with SOC on this slab with included inversion symmetry. So far I have a mirror plane, so it would also be ok to only add a 2-fold 180deg rotation around the magnetization axis. Regards, Lukasz On 12/13/2013 11:22 AM, Peter Blaha wrote: For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none. I can hardly comment on a specific feature without doing the slab myself. Please have a look into the lecture notes about spin-orbit coupling and the reduction of symmetry due to so (from our web-site). There is a plot and table for a small specific example. Hwoever, note two remarks: sgroup is completely irrelevant for this (as it does not know about spin-orbit). symmetso is obviously not as much tested as sgroup or symmetry. So be sure to use the latest version. If you have doubts about symmetso, I need the struct file and the specific concerns. On 12/13/2013 10:00 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to include these symmetries. My calculations work well with fully primitive cell, and also with space group 6 (actually sgroup rotates the slab, so that mirror plane becomes 001, but this of course does not matter). But I think that in every problem one should include the necessary symmetries a priori, not only to save time, but to avoid some spurious results. Could you please give me at least some hint? I could also send my slab if necessary. Regards, Lukasz On 12/5/2013 10:03 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100]. Without SOC one can find more symmetries, and one has only 15 inequivalent atoms. However, when performing the calculation with such slab the results are different compared to the complex calculation with pure slab of 29 atoms. I believe that the correct result in this calculation is that surface bands along [100] and [-100] are the same, and bands along [010] and [0-10] are different. So one should have 3 slightly different set of surface bands: along [100] (identical to [-100]), [010], and [0-10]. Of course on the opposite surfaces of the slab things will have the inversion symmetry. I believe that one of the programs, e.g. symmetso should in principle be able to find out, whether the symmetries are correct or not, and produce the correct struct file, which is possibly a bit more symmetric than the original file. Please advise. Regards, Lukasz ___ 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 -- Dr. Lukasz PlucinskiFe-slab-001 s-o calc. M|| 0.00 0.00 1.00 P LATTICE,NONEQUIV.ATOMS: 156_Pm MODE OF CALC=RELA unit=bohr 54.169021 5.416902 5.416902 90.00 90.00 90.00 ATOM -1: X=0.1500 Y=0. Z=0. MULT= 1 ISPLIT=-2 Fe1NPT= 781 R0=0.5000 RMT=2.3450 Z: 26.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 ATOM -2: X=0.2000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Fe2NPT= 781 R0=0.5000 RMT=
Re: [Wien] Slab symmetry with SOC
SO has no inversion symmetry Think about the spin when you apply an inversion. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;pl...@physics.ucdavis.edu [pl...@physics.ucdavis.edu] Gesendet: Freitag, 13. Dezember 2013 18:02 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Slab symmetry with SOC Dear Prof. Blaha, dear Wien2k users, I attach the most symmetric slab which I was able to produce. I try with 15 atoms in order to save time with testing, later I am planning to do a larger slab. You could see that now the surface normal is 100, I started with 001, but sgroup swapped axes -- but this is fine. So now the in-plane magnetization is along 001, and it's the same as the mirror plane normal axis (becuase the space group is the 6_Pm with the unique c-axis). I believe that my system should have an inversion symmetry even with SOC. And at the same time I believe that the two surface atoms (in this case atom 1 and atom 15) should have their unique positions (they should not be merged into a single position as they would without SOC). I would appreciate the advice on how to make a spin-polarized calculation with SOC on this slab with included inversion symmetry. So far I have a mirror plane, so it would also be ok to only add a 2-fold 180deg rotation around the magnetization axis. Regards, Lukasz On 12/13/2013 11:22 AM, Peter Blaha wrote: For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none. I can hardly comment on a specific feature without doing the slab myself. Please have a look into the lecture notes about spin-orbit coupling and the reduction of symmetry due to so (from our web-site). There is a plot and table for a small specific example. Hwoever, note two remarks: sgroup is completely irrelevant for this (as it does not know about spin-orbit). symmetso is obviously not as much tested as sgroup or symmetry. So be sure to use the latest version. If you have doubts about symmetso, I need the struct file and the specific concerns. On 12/13/2013 10:00 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to include these symmetries. My calculations work well with fully primitive cell, and also with space group 6 (actually sgroup rotates the slab, so that mirror plane becomes 001, but this of course does not matter). But I think that in every problem one should include the necessary symmetries a priori, not only to save time, but to avoid some spurious results. Could you please give me at least some hint? I could also send my slab if necessary. Regards, Lukasz On 12/5/2013 10:03 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100]. Without SOC one can find more symmetries, and one has only 15 inequivalent atoms. However, when performing the calculation with such slab the results are different compared to the complex calculation with pure slab of 29 atoms. I believe that the correct result in this calculation is that surface bands along [100] and [-100] are the same, and bands along [010] and [0-10] are different. So one should have 3 slightly different set of surface bands: along [100] (identical to [-100]), [010], and [0-10]. Of course on the opposite surfaces of the slab things will have the inversion symmetry. I believe that one of the programs, e.g. symmetso should in principle be able to find out, whether the symmetries are correct or not, and produce the correct struct file, which is possibly a bit more symmetric than the original file. Please advise. Regards, Lukasz ___ 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 -- Dr. Lukasz Plucinski
Re: [Wien] Slab symmetry with SOC
Dear Gerhard, Thank you for your comment. I have a feeling, that my system has an inversion symmetry from the point of view of the electronic structure. If you think of surface electronic structure and surface Brillouin zone, then the surface electronic structures on both sides of the slab must be the same, only inverted with respect to surface-Gamma. The inversion is there, because in my particular case electronic structure is the same along the magnetization-axis and along minus-magnetization-axis. In any case (with or without inversion symmetry) the 180deg rotation around the magnetization axis is one of the symmetry operations of my slab. How can I include it in my calculation using the w2web interface? Regards, Lukasz SO has no inversion symmetry Think about the spin when you apply an inversion. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;pl...@physics.ucdavis.edu [pl...@physics.ucdavis.edu] Gesendet: Freitag, 13. Dezember 2013 18:02 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Slab symmetry with SOC Dear Prof. Blaha, dear Wien2k users, I attach the most symmetric slab which I was able to produce. I try with 15 atoms in order to save time with testing, later I am planning to do a larger slab. You could see that now the surface normal is 100, I started with 001, but sgroup swapped axes -- but this is fine. So now the in-plane magnetization is along 001, and it's the same as the mirror plane normal axis (becuase the space group is the 6_Pm with the unique c-axis). I believe that my system should have an inversion symmetry even with SOC. And at the same time I believe that the two surface atoms (in this case atom 1 and atom 15) should have their unique positions (they should not be merged into a single position as they would without SOC). I would appreciate the advice on how to make a spin-polarized calculation with SOC on this slab with included inversion symmetry. So far I have a mirror plane, so it would also be ok to only add a 2-fold 180deg rotation around the magnetization axis. Regards, Lukasz On 12/13/2013 11:22 AM, Peter Blaha wrote: For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none. I can hardly comment on a specific feature without doing the slab myself. Please have a look into the lecture notes about spin-orbit coupling and the reduction of symmetry due to so (from our web-site). There is a plot and table for a small specific example. Hwoever, note two remarks: sgroup is completely irrelevant for this (as it does not know about spin-orbit). symmetso is obviously not as much tested as sgroup or symmetry. So be sure to use the latest version. If you have doubts about symmetso, I need the struct file and the specific concerns. On 12/13/2013 10:00 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to include these symmetries. My calculations work well with fully primitive cell, and also with space group 6 (actually sgroup rotates the slab, so that mirror plane becomes 001, but this of course does not matter). But I think that in every problem one should include the necessary symmetries a priori, not only to save time, but to avoid some spurious results. Could you please give me at least some hint? I could also send my slab if necessary. Regards, Lukasz On 12/5/2013 10:03 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100]. Without SOC one can find more symmetries, and one has only 15 inequivalent atoms. However, when performing the calculation with such slab the results are different compared to the complex calculation with pure slab of 29 atoms. I believe that the correct result in this calculation is that surface bands along [100] and [-100] are the same, and bands along [010] and [0-10] are different. So one should have 3 slightly different set of surface
Re: [Wien] Slab symmetry with SOC
Do you like to have the spin with opposite directions on both sides of your slab ? A horizontal mirror plane will not change the spin, but vertical mirror planes change its sign. You should look to a formal book on symmetry to know what is going on, don't use handwaving arguments. The symmetry of the atomic positions in your slab is one thing, the electronic structure another one. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;pl...@physics.ucdavis.edu [pl...@physics.ucdavis.edu] Gesendet: Freitag, 13. Dezember 2013 18:28 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Slab symmetry with SOC Dear Gerhard, Thank you for your comment. I have a feeling, that my system has an inversion symmetry from the point of view of the electronic structure. If you think of surface electronic structure and surface Brillouin zone, then the surface electronic structures on both sides of the slab must be the same, only inverted with respect to surface-Gamma. The inversion is there, because in my particular case electronic structure is the same along the magnetization-axis and along minus-magnetization-axis. In any case (with or without inversion symmetry) the 180deg rotation around the magnetization axis is one of the symmetry operations of my slab. How can I include it in my calculation using the w2web interface? Regards, Lukasz SO has no inversion symmetry Think about the spin when you apply an inversion. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;pl...@physics.ucdavis.edu [pl...@physics.ucdavis.edu] Gesendet: Freitag, 13. Dezember 2013 18:02 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Slab symmetry with SOC Dear Prof. Blaha, dear Wien2k users, I attach the most symmetric slab which I was able to produce. I try with 15 atoms in order to save time with testing, later I am planning to do a larger slab. You could see that now the surface normal is 100, I started with 001, but sgroup swapped axes -- but this is fine. So now the in-plane magnetization is along 001, and it's the same as the mirror plane normal axis (becuase the space group is the 6_Pm with the unique c-axis). I believe that my system should have an inversion symmetry even with SOC. And at the same time I believe that the two surface atoms (in this case atom 1 and atom 15) should have their unique positions (they should not be merged into a single position as they would without SOC). I would appreciate the advice on how to make a spin-polarized calculation with SOC on this slab with included inversion symmetry. So far I have a mirror plane, so it would also be ok to only add a 2-fold 180deg rotation around the magnetization axis. Regards, Lukasz On 12/13/2013 11:22 AM, Peter Blaha wrote: For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none. I can hardly comment on a specific feature without doing the slab myself. Please have a look into the lecture notes about spin-orbit coupling and the reduction of symmetry due to so (from our web-site). There is a plot and table for a small specific example. Hwoever, note two remarks: sgroup is completely irrelevant for this (as it does not know about spin-orbit). symmetso is obviously not as much tested as sgroup or symmetry. So be sure to use the latest version. If you have doubts about symmetso, I need the struct file and the specific concerns. On 12/13/2013 10:00 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to include these symmetries.
Re: [Wien] Calculate DOS after bandstructure
Dear Samant, Just using more words to explain what Oliver wrote, you have to run kgen again (and lapw1, lapw2 ...), because the k-points used to plot bandstructure are not the tetrahedral mesh required by DOS calculations. All the best, Luis 2013/12/13 Oliver Albertini o...@georgetown.edu Hi, kgen gives a list of k points on a tetrahedral mesh. lapw1 generates the case.vector files. Sincerely, Oliver Albertini On Fri, Dec 13, 2013 at 5:02 AM, saurabh samant saurabhsama...@gmail.comwrote: Dear WIEN2k authors users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to recalculate case.vector file using tetrahedral k-mesh to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours sincerely, Saurabh Samant ___ 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] Slab symmetry with SOC
Lets start systematic. There's nothing simpler than creating a (001) surface: Forget spin-orbit at the moment, just create a slab. Take a unit cell of bcc-Fe and x supercell with 1x1x7, add vacuum in z (eg. 30 bohr, your 15 bohr are a little too small) and repeat atom at z=0. Take the resulting struct file and run several times x nn (always accept the created struct file). x sgroup (sgroup will shift for you the positions, so that you have a symmetric slab with inversion symmetry. accept the struct file from sgroup). You can now do: init_lapw -b -sp -numk 400 (maybe with fermit 0.004, because we have a 2D BZ and TETRA may have problems). runsp -fc 1converge and optimize positions (MSR1a). save_lapw Now you can runinitso_lapw Define magnetization direction and say spin-polarization yes. This runs symmetso and depending on the direction of M it may/may not reduce symmetry. Accept the structure and run runsp -I -so Am 13.12.2013 18:28, schrieb pl...@physics.ucdavis.edu: Dear Gerhard, Thank you for your comment. I have a feeling, that my system has an inversion symmetry from the point of view of the electronic structure. If you think of surface electronic structure and surface Brillouin zone, then the surface electronic structures on both sides of the slab must be the same, only inverted with respect to surface-Gamma. The inversion is there, because in my particular case electronic structure is the same along the magnetization-axis and along minus-magnetization-axis. In any case (with or without inversion symmetry) the 180deg rotation around the magnetization axis is one of the symmetry operations of my slab. How can I include it in my calculation using the w2web interface? Regards, Lukasz SO has no inversion symmetry Think about the spin when you apply an inversion. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;pl...@physics.ucdavis.edu [pl...@physics.ucdavis.edu] Gesendet: Freitag, 13. Dezember 2013 18:02 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Slab symmetry with SOC Dear Prof. Blaha, dear Wien2k users, I attach the most symmetric slab which I was able to produce. I try with 15 atoms in order to save time with testing, later I am planning to do a larger slab. You could see that now the surface normal is 100, I started with 001, but sgroup swapped axes -- but this is fine. So now the in-plane magnetization is along 001, and it's the same as the mirror plane normal axis (becuase the space group is the 6_Pm with the unique c-axis). I believe that my system should have an inversion symmetry even with SOC. And at the same time I believe that the two surface atoms (in this case atom 1 and atom 15) should have their unique positions (they should not be merged into a single position as they would without SOC). I would appreciate the advice on how to make a spin-polarized calculation with SOC on this slab with included inversion symmetry. So far I have a mirror plane, so it would also be ok to only add a 2-fold 180deg rotation around the magnetization axis. Regards, Lukasz On 12/13/2013 11:22 AM, Peter Blaha wrote: For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none. I can hardly comment on a specific feature without doing the slab myself. Please have a look into the lecture notes about spin-orbit coupling and the reduction of symmetry due to so (from our web-site). There is a plot and table for a small specific example. Hwoever, note two remarks: sgroup is completely irrelevant for this (as it does not know about spin-orbit). symmetso is obviously not as much tested as sgroup or symmetry. So be sure to use the latest version. If you have doubts about symmetso, I need the struct file and the specific concerns. On 12/13/2013 10:00 AM, pl...@physics.ucdavis.edu wrote: Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a feeling, that there should be an inversion symmetry, or at least that the 100 axis should be a two-fold rotation axis. I am not able to
