[Wien] Concerns on the obtained values of momentum matrix elements
Dear Prof. P. Blaha Thank you very much for your reply. I understood about the change of sign relating to the phase change. About the abrupt change, I have checked my band structure and yes there were indeed places where the bands cross each other. The abrupt change occurs quite a lot near the Gamma point, where I cannot see a clear 'cross over' but the valence bands are located very close to each other within about 0.003 eV. Would this also affect the results? Also then if the cross over is causing this change, can the results that I have obtained be thought of as 'correct'? Or is there something that I need to do in order to deal with the cross over? Thank you once again for your kind reply. Yong Woo Kim ___ 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] Concerns on the obtained values of momentum matrix elements
The change of sign might simply be a phase change. Since wave functions can change by a phase (exp(i phi)) and are still the same wave functions, also the corresponding momentum matrix elements might show this. About the abrupt change of the matrix elements I can only speculate: There are 2 bands crossing (either in VB or CB) and the wave function changes character ??? Did you check your band structure ? Am 29.11.2016 um 17:16 schrieb Yong Woo Kim: Dear Wien2k users, Hello, I am running wien version 14.2 on linux compiled with gfortran. Right now I am trying to calculate the momentum matrix elements of Al2O3 sapphire. I have managed to get some results but some part of the results worry me that I may have done it wrong. I am particularly interested in the matrix elements between the highest valence and the lowest conduction band. The following is part of the results that I have obtained along the Gamma-A direction that I want to obtain the results for. 36 37 -0.4751700 2.313690e-11 0.46483076000 36 37 -0.4750540 2.336530e-11 0.46490079000 36 37 -0.4749370 2.359330e-11 0.4649715 36 37 0.4748190 -2.382160e-11 0.46504288000 36 37 0.4746990 -2.404930e-11 0.46511493000 36 37 0.4745790 -2.427750e-11 0.46518766000 36 37 -0.4744570 2.450540e-11 0.46526106000 36 37 0.4743340 -2.473300e-11 0.46533514000 36 37 -0.4742100 2.496040e-11 0.46540988000 36 37 0.4740850 -2.518800e-11 0.4654853 36 37 0.4739590 -2.541530e-11 0.46556139000 36 37 0.4738320 -2.564270e-11 0.46563815000 36 37 -0.4737040 2.587000e-11 0.46571559000 36 37 -7.666040e-13 -8.840590e-18 0.46575618000 36 37 1.329390e-11-3.782700e-19 0.46579377000 36 37 -6.203120e-13 -1.299510e-17 0.46583168000 36 37 -6.782450e-12 -2.774380e-17 0.46586991000 36 37 1.133070e-11-2.487130e-17 0.46590846000 36 37 -2.172930e-12 5.122720e-17 0.46594733000 36 37 7.867630e-12-1.914880e-17 0.46598652000 36 and 37 are the band index for my valence and conduction band. Each row refers to a k point along the G-A path and I have 501 rows in total. I also eliminated the x,y components and leaved only the z component plus the energy difference. One minor concern is that the signs of the values change and this doesn't seem to be right. Another concern is that as can be seen from the real part of z above, the value suddenly drops to less than 1e-10 order. Although not shown here, at the same k point, the real part of the x component showed the opposite behaviour, increasing from less that 1e-10 to about 0.4. This abrupt change doesn't seem to be right either. The procedure went like this. run_lapw create case.klist_band x lapw2 -fermi x lapw1 -band x optic I have tried this for different k mesh by using x kgen and run_lapw repeatedly from 1000 to 15000 and the results only had minor differences. Any help would be really appreciated. Thank you very much in advance. Yong Woo Kim ___ 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 -- -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Concerns on the obtained values of momentum matrix elements
Dear Wien2k users, Hello, I am running wien version 14.2 on linux compiled with gfortran. Right now I am trying to calculate the momentum matrix elements of Al2O3 sapphire. I have managed to get some results but some part of the results worry me that I may have done it wrong. I am particularly interested in the matrix elements between the highest valence and the lowest conduction band. The following is part of the results that I have obtained along the Gamma-A direction that I want to obtain the results for. 36 37 -0.4751700 2.313690e-11 0.46483076000 36 37 -0.4750540 2.336530e-11 0.46490079000 36 37 -0.4749370 2.359330e-11 0.4649715 36 37 0.4748190 -2.382160e-11 0.46504288000 36 37 0.4746990 -2.404930e-11 0.46511493000 36 37 0.4745790 -2.427750e-11 0.46518766000 36 37 -0.4744570 2.450540e-11 0.46526106000 36 37 0.4743340 -2.473300e-11 0.46533514000 36 37 -0.4742100 2.496040e-11 0.46540988000 36 37 0.4740850 -2.518800e-11 0.4654853 36 37 0.4739590 -2.541530e-11 0.46556139000 36 37 0.4738320 -2.564270e-11 0.46563815000 36 37 -0.4737040 2.587000e-11 0.46571559000 36 37 -7.666040e-13 -8.840590e-18 0.46575618000 36 37 1.329390e-11-3.782700e-19 0.46579377000 36 37 -6.203120e-13 -1.299510e-17 0.46583168000 36 37 -6.782450e-12 -2.774380e-17 0.46586991000 36 37 1.133070e-11-2.487130e-17 0.46590846000 36 37 -2.172930e-12 5.122720e-17 0.46594733000 36 37 7.867630e-12-1.914880e-17 0.46598652000 36 and 37 are the band index for my valence and conduction band. Each row refers to a k point along the G-A path and I have 501 rows in total. I also eliminated the x,y components and leaved only the z component plus the energy difference. One minor concern is that the signs of the values change and this doesn't seem to be right. Another concern is that as can be seen from the real part of z above, the value suddenly drops to less than 1e-10 order. Although not shown here, at the same k point, the real part of the x component showed the opposite behaviour, increasing from less that 1e-10 to about 0.4. This abrupt change doesn't seem to be right either. The procedure went like this. run_lapw create case.klist_band x lapw2 -fermi x lapw1 -band x optic I have tried this for different k mesh by using x kgen and run_lapw repeatedly from 1000 to 15000 and the results only had minor differences. Any help would be really appreciated. Thank you very much in advance. Yong Woo Kim ___ 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
