Activity for ylguo
-
ylguo posted a comment on discussion Elk Users
Dear all, I am trying to do the ground-state calculation of the ferromagnetic half-metal system - Mn3(C6O6)2. The muffin-tin radiuses shrink to small sizes, ~1.2-1.3, for C and O species. So I deleted the LO orbitals of C and O. I tried to increase nempty and gmaxvr, as well as reduce the mixing parameters. I also tried to use smaller lradstp = 2. But it's hard to get convergent for the magnetic moment and total energy. I'm not sure if I didn't get an optimal combination or there might be some other...
-
Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, is it possible to tune the SOC constant for different species of atoms? Moreover, could we extract the orbital angular momentum from the laser-induced tddft calculations for magnetic systems? Thanks a lot. Kind regards, Yilv
-
Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, is it possible to tune the SOC constant for different species of atoms? Thanks in advance. Kind regards, Yilv
-
Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, Is it possible to tune the SOC constant for different species of atoms? Thanks in advance. Kind regards, Yilv
-
Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the hole system. If we have multiple elements in the system, Is it possible to tune the SOC constant for different species of atoms? Thanks in advance. Kind regards, Yilv
-
Dear all, I'm also interested in this topic. Is it possible to tune the SOC constant for different species of atoms? Any suggestions would be appreciated, and many thanks in advance. Kind regards, Yilv
-
Thank you Kay. It's very helpful for me. I tried to increase the rgkmax, and it also works. Have a nice day! Kind regards, Yilyu
-
Dear Elk community, I am doing tddft calculations of spin dynamics. There are quite different results when I use elk-8.5.10 and elk-8.8.26 with the same input file. I am not sure which ontcome is better. I am wandering are there any important changes between these two versons on the part of time evolution of the electronic state on femtosecond time-scales with TDDFT? Or is there any critical parameter I ignored in the input file? The following is my inpit file, as well as the results. Could anyone...
-
Dear all, I am doing a ground-state calculation. There is not any warning exsiting in the task withou SOC. However, it shows a warning like the following when I set the parameter of spinorb to be true: Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -93.57892318 -4.702000000 for s.c. loop 16 I am not sure if there is something wrong with my imput file, could anyone help me check the two files (without SOC vs with SOC) please. Thanks a lot. Yilyu Input file without SOC:...
-
Hi all, A similar question is that could I find the k-resolved momentum space excitation as following? Thanks and regards, Yilv
-
Hi all, I am trying to do a laser-pulse tddft simulation. I would like to know that can I get the excited band structure to show the population of excited electrons and holes generated by the laser pulse? The figure below is an example. Best, Yilv
-
Hi all, I am trying to do a laser-pulse tddft simulation. I would like to know that can I get the excited band structure to show the population of excited electrons and holes generated by the laser pulse? The figure below is an example. Best, Yilv
-
Hi all, I am trying to do a laser-pulse tddft simulation. I would like to know that can I get the excited band structure to show the population of excited electrons and holes generated by the laser pulse? The figure below is an example. Best, Yilv
-
Hi Sangeeta, Thanks for your quick reply. The effective U value (U = 6.3 eV and J = 0.7 eV for the strongly localized Nd 4f orbitals) is taken from the reference [Nature 2022, 603, 610–615. (https://www.nature.com/articles/s41586-022-04412-x)]. In their work, it shows a total magnetic moment of 3.1 µB on Nd. When PBE+SOC+U (xctype 20) is applied, the magnetic moment of Nd is 2.18 µB. The elk.in file is as following. Thanks and regards, Yilyu tasks 0 15 rgkmax 8 xctype 20 stype 0 swidth 0.001 spinpol...
-
Hi Sangeeta, Did you mean use LDA as following? xctype 100 1 9 (see https://sourceforge.net/p/elk/discussion/897820/thread/9d5f437546/) I have also applied U To the Nd dft+u 1 1 : dftu, inpdftu 1 3 0.2315206456307199 0.0257245161811911 : is, l, U, J But the magnetic moment is 1.7 μB, much smaller than the experimental result. Thanks Yilyu
-
Hi all, I have been trying to calculate the magnetic ground state of NdBi. The magnetic moment from INFO.OUT is around 2 μB for Nb atom, but it is about 4 μB according to the experiments. I also tried to change xctype to 3 or 21, which both get much smaller magnetic moments. Are there any solutions could be suggested to calculate the magnetic moment of f electron, please? I would appreciate any help with regards to this issue. Thanks in advance! Best regards, Yilyu ! Antiferromagnetic fcc iron example...
-
Hi Kay, Thanks for your suggestions, I will try it again. Would you know any reference for a beginner to learn how to choose parameters properly? Thanks a lot. Kind regards Yilv
-
Hi Kay, Thanks for your reply. It is a vdW heterostructure involved three layers. Thank you a lot, Yilv
-
Hi Kay, Thanks for your reply. It is a vdW heterostructure involved three layers. Thank you a lot, Yilv
-
Hi all, I am testing the ground state of a 2D magnetic system, but it failed to reach self-consistency after 200 loops. I don't know what's wrong with the input file. Are there any suggested solutions? Thanks in advance. All the best, Yilv tasks 0 xctype 3 rgkmax 7 spinpol .true. wrtdsk .false. nempty 8 autolinengy .true. tshift .false. sppath '~/workspace/22-11/elk/species/' ! DFT+U block ! here AMF double counting is used (dftu=2) ! inpdftu=1 corresponds to provide U and J as input dft+u 1 1 :...
-
Hi all, I am testing the ground state of the magnetic state, but it failed to reach self-consistency after 200 loops. I don't know what's wrong with the input file. Are there any suggested solutions? Thanks in advance. All the best, Yilv tasks 0 xctype 3 rgkmax 7 spinpol .true. wrtdsk .false. nempty 8 autolinengy .true. tshift .false. sppath '~/workspace/22-11/elk/species/' ! DFT+U block ! here AMF double counting is used (dftu=2) ! inpdftu=1 corresponds to provide U and J as input dft+u 1 1 : dftu,...
-
Thanks Mike. I will give it a try and examine the ground state carefully. Cheers! Yilv
-
Dear all, I am doing a TDDFT-laser-pulse evolution for a magnetic system. Only a global magnetic field was applied, i.e., bfieldc 0.0 0.0 0.05 Two Cr atroms involved in the system should be ferromagnetic ordering, or so I thought. However, the initial magnetic moments are 3 and -3 in MOMENTM_TD.OUT. Can anyone can know what am I doing wrong? Actually. I am confused about how large a global magnetic field is needed? Or, I could set a large field at the atoms, and set a small reducebf? Thank you very...
1