[Wien] optical properties calculations?
Dear Peter, As a followup --- I did a comparison study on a case of non-spin-polarized spin-orbit coupling with my procedure and the tricks in the UG. With my procedure, x lapw1 -p x lapwso -p x lapw2 -c -so -p x opticc -so -p x joint x kram The results (case.symmat, case.outputjoint, and case.sigmak) for which I do cp case.vsp case.vspdn are identical to those results for which I don't do cp case.vsp case.vspdn. I do find out the results (e.g., case.symmat) from my above procedure are indeed different from those with the tricks in the UG. (Interestingly, the plasma frequency are the same.) This difference is nothing to do with whether I do cp case.vsp case.vspdn or not in my above procedure. It must be due to something else. But I have no clue where this difference arises. In any way, with this observation, I will follow the tricks to do the calculation for the cases of non-spin-polarized but with spin-orbit coupling. In the tricks, I will omit the step cp case.weight case.weightdn since I don't see case.weightdn will be used for x opticc -so -up x joint -up x kram -up Is it ok? Thank you very much. Jianxin On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote: For the cases of non-spinpolarized spin-orbit coupling, I can also take the following procedure to do the calculations --- First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c (run_lapw) options: -so -s lapw1 -e lcore -p Thu Oct 14 21:44:00 MDT 2010 (x) lapw1 -p Thu Oct 14 21:46:18 MDT 2010 (x) lapwso -p Thu Oct 14 21:49:23 MDT 2010 (x) lapw2 -c -so -p Thu Oct 14 21:49:28 MDT 2010 (x) lcore Thu Oct 14 21:58:23 MDT 2010 (x) opticc -so -p Thu Oct 14 22:05:58 MDT 2010 (x) joint Thu Oct 14 22:30:37 MDT 2010 (x) kram Is there anything wrong with my procedure? Yes. You have to follow the advice in the UG. Can I understand the purpose of the tricks mentioned in UG is to mimick a spin polarized calculation ? BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG. Does the current version of OPTICS now support p-1/2 relativistic LOs? No. That's great. Will the following procedure do the job when a spin-polarized spin-coupling LDA+U case is considered? First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c runsp_lapw -so -orb -s lapw1 -e lcore x opticc -so -up x joint -up x kram -up Please note I only add the -orb option in the line runsp_lapw -so -orb -s lapw1 -e lcore Ok. For the forced non-spin polarized spin-orbit coupling LDA+U case, I would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense? Yes. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ###
[Wien] optical properties calculations?
Dear Peter, Thanks for the clarification. I put in some further comments below. On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote: For the cases of non-spinpolarized spin-orbit coupling, I can also take the following procedure to do the calculations --- First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c (run_lapw) options: -so -s lapw1 -e lcore -p Thu Oct 14 21:44:00 MDT 2010 (x) lapw1 -p Thu Oct 14 21:46:18 MDT 2010 (x) lapwso -p Thu Oct 14 21:49:23 MDT 2010 (x) lapw2 -c -so -p Thu Oct 14 21:49:28 MDT 2010 (x) lcore Thu Oct 14 21:58:23 MDT 2010 (x) opticc -so -p Thu Oct 14 22:05:58 MDT 2010 (x) joint Thu Oct 14 22:30:37 MDT 2010 (x) kram Is there anything wrong with my procedure? Yes. You have to follow the advice in the UG. For this, it is not obvious to me at first glance. I then look into the definition files for optic, joint, kram in my procedure, for optic, the definition file optic.def contains ... 10,'/home/jxzhu/scratch/test.vectorso' , 'OLD', 'UNFORMATTED', 0 11,'/home/jxzhu/scratch/test.vectorsodn' , 'UNKNOWN' , 'UNFORMATTED' ,0 18,'test.vsp' , 'OLD','FORMATTED', 0 19,'test.vspdn' ,'UNKNOWN' , 'FORMATTED', 0 ... If I use the tricks provided in UG, the definition file was named upoptic.def, which contains ... 10,'/home/jxzhu/scratch/test.vectorsoup' , 'OLD', 'UNFORMATTED', 0 11,'/home/jxzhu/scratch/test.vectorsodn' , 'UNKNOWN' , 'UNFORMATTED' ,0 18,'test.vspup' , 'OLD','FORMATTED', 0 19,'test.vspdn' ,'UNKNOWN' , 'FORMATTED', 0 ... Since in the steps of tricks, we do cp case.vsp case.vspup cp case.vsp case.vspdn cp case.vectorso case.vectorsoup It means case.vectorso is identical to case.vectorsoup, and case.vsp is identical to case.vspup. Similarly, for joint, the definition file from my procedure is joint.def. It contains ... 4,'test.weight' , 'OLD','FORMATTED', 0 ... while, for joint, the definition file from the tricks used in UD is upjoint.def and it contains ... 4,'test.weightup' , 'OLD','FORMATTED', 0 ... But in the steps of tricks, we do cp case.weight case.weightup Again it means case.weight is identical to case.weightup. I then check from my procedure that the file case.vectorso and case.vectorsodn are not-empty and their file size is the same. These two files are in the scratch folder. However, when I check the files case.vsp and case.vspdn, the file case.vspdn does exist in the working directory but with empty content. Is this the reason that my procedure will cause the problem? If so, I can simply add one additional step cp case.vsp case.vspdn in my procedure to solve the problem? Thanks for the help. Jianxin P.S.: I am beginning to compare the results from these two procedures to see the tricky things more closely. Can I understand the purpose of the tricks mentioned in UG is to mimick a spin polarized calculation ? BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG. Does the current version of OPTICS now support p-1/2 relativistic LOs? No. That's great. Will the following procedure do the job when a spin-polarized spin-coupling LDA+U case is considered? First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c runsp_lapw -so -orb -s lapw1 -e lcore x opticc -so -up x joint -up x kram -up Please note I only add the -orb option in the line runsp_lapw -so -orb -s lapw1 -e lcore Ok. For the forced non-spin polarized spin-orbit coupling LDA+U case, I would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense? Yes. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ###
[Wien] optical properties calculations?
Dear Peter, Thank you very much for the clarification. I have some comments below and your further inputs are greatly appreciated. On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote: In the UG, page 147, I notice the following for the optical properties calculations In cases of non-spinpolarized calculations WITHOUT inversion symmetry AND spin-orbit coupling, one must do some tricks and ?mimick? a spinpolarized calculation: Sorry for the bad English. It should read: In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry As I understand, the first sentence is saying that the case is non-spin polarized but has no Inversion symmetry and no spin-orbit coupling. For the cases of non-spinpolarized spin-orbit coupling, I can also take the following procedure to do the calculations --- First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c (run_lapw) options: -so -s lapw1 -e lcore -p Thu Oct 14 21:44:00 MDT 2010 (x) lapw1 -p Thu Oct 14 21:46:18 MDT 2010 (x) lapwso -p Thu Oct 14 21:49:23 MDT 2010 (x) lapw2 -c -so -p Thu Oct 14 21:49:28 MDT 2010 (x) lcore Thu Oct 14 21:58:23 MDT 2010 (x) opticc -so -p Thu Oct 14 22:05:58 MDT 2010 (x) joint Thu Oct 14 22:30:37 MDT 2010 (x) kram Is there anything wrong with my procedure? Can I understand the purpose of the tricks mentioned in UG is to mimick a spin polarized calculation ? BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG. Does the current version of OPTICS now support p-1/2 relativistic LOs? 2/ Another question: Does the current OPTICS support the LDA+U? Yes. That's great. Will the following procedure do the job when a spin-polarized spin-coupling LDA+U case is considered? First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c runsp_lapw -so -orb -s lapw1 -e lcore x opticc -so -up x joint -up x kram -up Please note I only add the -orb option in the line runsp_lapw -so -orb -s lapw1 -e lcore not in the other lines. For the forced non-spin polarized spin-orbit coupling LDA+U case, I would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense? Thank you very much for the instruction. Jianxin -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ###
[Wien] optical properties calculations?
Dear Peter and Respectful Wien Users, 1/ In the UG, page 147, I notice the following for the optical properties calculations In cases of non-spinpolarized calculations WITHOUT inversion symmetry AND spin-orbit coupling, one must do some tricks and ?mimick? a spinpolarized calculation: I cp case.vsp case.vspupLine 1 I cp case.vsp case.vspdnLine 2 I cp case.vectorso case.vectorsoup Line 3 I x lapw2 -fermi -so -c Line 4 I cp case.weight case.weightup Line 5 I cp case.weight case.weightdn Line 6 I x optic -so -up Line 7 I x joint -up Line 8 As I understand, the first sentence is saying that the case is non- spin polarized but has no Inversion symmetry and no spin-orbit coupling. Then in this case, how can the file case.vectorso (3rd line of the above tricks) is created now that the spin-orbit coupling does not exist? However, from the lines 4 and 7, the -so switch is included, I suspect the case has the spin-orbit coupling. On the other hand, I also read the following paragraph In order to get the correct matrix elements, the files case.vectorso[up|dn] have to be used. For that purpose the following procedure is recommended: I run SCF cycle: run[sp] lapw -so I generate a fine k-mesh for the optics part: x kgen [-so (if case.ksym has been created by symmetso) ] I change TOT to FERMI in case.in2c I execute run[sp] lapw -so -s lapw1 -e lcore with this fine k-mesh I run optic: x opticc -so [-up] I run joint: x joint [-up] I run kram: x kram [-up] It seems the immediately above procedure should also be applicable to the non-spin polarized case but with spin-orbit coupling. I am confused here and very much appreciate a clarification. 2/ Another question: Does the current OPTICS support the LDA+U? Thanks, Jianxin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101014/02999020/attachment.htm
