Activity for zhaobo zhou
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zhaobo zhou modified a comment on discussion Elk Users
Hello, I met a problem about ehrenfest dynamics. I notice that the force leading to angular momentum transfer can be excluded during the calculation of ehrenfest dynamics. How to achieve it? Best regards, Zhaobo
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Hi Kay, If I set spinpol=.true. and spinorb=. false. . Does this mean that spin symmetry is broken while not considering the SOC? Best Zhaobo
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Hi Kay, If I set spinpol=.true. and spinorb=. false. . Does this mean that spin symmetry is broken while not considering the SOC? Best Zhaobo
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Dear Kay, Thank you for your reply. Looking forward to the latest version. Regards, Zhaobo.
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Dear all, The TD magnetic moment can be calculated under an external laser field in ELK code to study the spin dynamics process, e.g. ultrafast demagnetization. I wonder if the TD magnetic moment here is the sum of spin magnetic moment and orbital magnetic moment. Or just one of them. regards, Zhaobo
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Dear All, The TDDFT calculation in ELK code is based on the provided ground state lattice constant and atomic coordinates. I am curious if ELK code could export TD atomic coordinates？If so, which parameter should be added in elk.in? Best regards, Zhaobo
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Hi Kay, Thank you so much. Regards, Zhaobo
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Hello Everyone, I have finished the TDDFT calculation and obtained the PDOS data, e.g. PDOS_S02_A0000XXXX.OUT. But I find that it contains many lines in one file when I use it to draw a picture. Does anyone know what each line means？ Best regards, Zhaobo
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Dear Kay, I test the TDDFT calculation with wrtdsk=.false. but without nstbackup. When I restart to calculate (task = 461), the result of MOMENTMT_TD.OUT is not continue. I wonder if it is because I don't set the nstbackup? Regards, Zhaobo.
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Dear Kay, Thank you so much, I just test the TDDFT calculation with wrtdsk .false. It is amazing that the calculation runs faster at least three times than before. I would like to compile again using your make.inc file. If like you said it will be much faster! Best regards, Zhaobo
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Dear Kay, Thank you for your reply. I download the version 8.4.21 and compile it. It shows a warning 'iparam2stage.f(157): warning #5117: Bad # preprocessor line'. Does this have a big impact? Regards, Zhaobo
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Dear Elk developers, I test a TDDFT calculation based on elk-7. 0.12 in cluster with E5-2660 v3 processor ( 20 cores per node) and elk-7.2.42 in cluster with Platinum 9242 processor (96 cores per node). But the former run much faster than latter. I'm confused what is causing this. Best regards, Zhaobo
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Dear Sangeeta, Thank you! I will try it.
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Dear All, The parameters of pulse in elk.in are set as follows: ! laser pulse parameters ! 1 - 3 : polarisation vector (including amplitude) ! 4 : frequency ! 5 : phase in degrees ! 6 : chirp rate ! 7 : peak time ! 8 : full-width at half-maximum pulse 1 : number of laser pulses 30 0.0 0.0 0.06 0.0 0.0 500 250 After calculation, the output fluence is 13.95 mJ/cm2. I would like to know which parameters control the fluence (mJ/cm2) of incident laser pump if I want to increase the fluence. Thanks for...
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Dear Sangeeta, Thank you very much for your reply!! You help me a lot!!!
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Dear users and developers, I am curious about which .OUT file could export the data of the time-dependent density of state, as shown in attachment. PS. Does the latest version of ELK improve the parallel efficiency compared with the previous version? Best regards, Zhaobo
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Dear Sangeeta, Thank you for your timely reply.
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Dear all Users and Developers, The Manual shows that one could set up an antiferromagnetic crystal by pointing the field on one atom in the positive z-direction and in the opposite direction on another atom. Meanwhile, If I set bfieldc as 0.0 0.0 0.1, this field is applied throughout the entire unit cell. For example, I want to calculated the antiferromagnetic crystal and set the bfcmt of atom A as 0.0 0.0 0.1 and atom B as 0.0 0.0 -0.1. In this case, should I also need to set the bfieldc as 0.0...
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Dear Sangeeta, Thank you for your reply.
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Dear Mohamed, Thank you for your reply. Does that mean I can just added the task 461 in elk.in and run directly. e.g. before interruption: Task 460 after interruption: Task 460 461 PS. Do all tasks can be continued using task 461?
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Dear all， I want to know if the task can be continued when the task is interrupted. What parameter should I set. Best regards, Zhaobo
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Dear Kay, Thanks for you reply. it is grateful if you could tell me the rest .OUT file including MOMENTIR.OUT, MOMENT_TD.OUT and CHARGEIR_TD.OUT. For example, the results of MOMENTMT_TD.OUT is listed below: 0.000000000 1 1 0.1590851035E-01 1 2 0.1907522495E-01 2 1 0.5991647444E-01 3 1 -2.374997665 3 2 -2.373881833 3 3 -1.216096319 4 1 0.6075783313E-02 4 2 -0.2953630576E-01 In my opinion, it means the local moment of species 1 atom 1 is 0.1590851035E-01 at t=0 , am I right？ Regards, Zhaobo
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Dear Kay, Thanks for you reply. it is grateful if you could tell me the rest .OUT file including MOMENTIR.OUT, MOMENT_TD.OUT and CHARGEIR_TD.OUT. For example, the results of MOMENTMT_TD.OUT is listed below: 0.000000000 1 1 0.1590851035E-01 1 2 0.1907522495E-01 2 1 0.5991647444E-01 3 1 -2.374997665 3 2 -2.373881833 3 3 -1.216096319 4 1 0.6075783313E-02 4 2 -0.2953630576E-01 In my opinion, it means the local moment of species 1 atom 1 is 0.1590851035E-01 at t=0 , am I right？ Regards, Zhaobo
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Dear Kay, Thanks for you reply. Regards, Zhaobo
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Dear Elk users I test the example of Ni-laser-pulse and I find that the initial magnetic moment (t=0) in MOMENTM_TD.OUT is 0.6957450206 while it in MOMENTMT_TD.OUT is -0.7149870147. However, there is only one Ni atom in primitive cell, so in my opinion, they should be equal. I have no idea why it has such big difference. Best regards Zhaobo
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Dear kay, Thank you for taking my advice. If I have any other suggestions I'll post in forum. Regards, Zhaobo Zhou
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Dear Elk developers Elk code is a very useful and functional tool for determining the properties of crystalline solids and more and more researchers start to utilize it. However, for the green hand, what the output file (.OUT) means is always unclear. So if developer can added this part in ELk code manual, it will helpful for green hand to understand better. e.g. AFIELDT.OUT: The time-dependent vector potential. TD_INFO.OUT: laser pulse parameters. All .OUT files can be list just like above. I hope...
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Dear Elk developers Elk code is a very useful and functional tool for determining the properties of crystalline solids and more and more researchers start to utilize it. However, for the green hand, what the output file (.OUT) means is always unclear. So if developer can added this part in ELk code manual, it will helpful for green hand to understand better. e.g. AFIELDT.OUT: The time-dependent vector potential. TD_INFO.OUT: laser pulse parameters. All .OUT files can be list just like above. I hope...
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Unravelling Photoinduced Interlayer Spin Transfer Dynamics in Two-Dimensional Nonmagnetic-Ferromagnetic van der Waals Heterostructures Junjie He, Shuo Li, Arkamita Bandyopadhyay, and Thomas Frauenheim Nano Lett. 2021, 21, 3237−3244 Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes Junjie He and Thomas Frauenheim J. Phys. Chem. Lett. 2020, 11, 15, 6219–6226
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