Activity for qlfang
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qlfang posted a comment on discussion Elk Users
Dear ELK developers and ELK users I need to incident a left-handed circularly polarized light along the C-axis, as shown in my figure, but I don't know if it's correct? Could anyone help me, please? Best Regards qlfang
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Dear all, When I calculated the ground state, I found that the structure had inversion symmetry, but when I calculated the next step, TDDFT 450 460, I found that the symmetry of the structure had changed. I don't know why. Is there any way to fix the symmetry of the structure without breaking it? Thanks in advance. All the best,
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Hi, I took MoS2 as an example to test the 450 and 460 functions in TDDFT-time-evolution, but found that magnetic moment appeared along the b axis after 50fs, which is completely impossible for MoS2 material. But I don't know where there is a problem in my setting, the following is my elk.in, I hope to get your guidance tasks 0 450 460 ! large smearing width for better convergence tshift .false. epspot 1.e-7 lradstp 5 swidth 0.01 nempty 20 rgkmax 8.0 tstime 4166.7 dtimes 0.2 pulse 1 : number of laser...
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When calculating TDDFT using tasks 450 and 460, In what form is the incoming light source added? Electric or magnetic or electromagnetic? In what way can I understand it. Best regards, qlfang
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Dear all When calculating TDDFT using tasks 450 and 460, Is there a limit on the number of atoms when calculating TDDFT using elk? Or how many systems of atoms can it take into account? And can elk be used to compute systems with symmetries? Best regards, qlfang
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Dear all When calculating TDDFT using tasks 450 and 460, Is there a limit on the number of atoms when calculating TDDFT using elk? Or how many systems of atoms can it take into account? Best regards, qlfang
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Dear all When calculating TDDFT using tasks 450 and 460, is there any relationship between the illumination time of the laser (FWHM) and the calculation time (tstime) Best regards, qlfang
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Dear all When calculating TDDFT using tasks 450 and 460, I was curious how the total energyy density in file AFTED.OUT was calculated and how it was converted to J/cm2? Best regards, qlfang
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I am a new user of elk and have a problem for help Can the elk calculation is able to identify whether the structure itself is left-handed or right-handed or achiral? Look forward to receiving your answer. Thank you very much
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Hi, How can elk be used to calculate the absorption coefficients of left-handed and right-handed circularly polarized light I'd appreciate your help.
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Hi, How can elk be used to calculate the absorption coefficients of left-handed and right-handed circularly polarized light I'd appreciate your help.
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When I use TDDFT to calculate the magnetic moment change of non-magnetic materials, I find that my magnetic moment is always oscillating. How can I keep it stable
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When I use TDDFT to calculate the magnetic moment change of non-magnetic materials, I find that my magnetic moment is always oscillating. How can I keep it stable
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Hi, In laser parameter, i want to know how to calculate the duration time of the laser? I'd appreciate your help.
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Hi, In laser parameter, i want to know how to calculate the duration time of the laser? I'd appreciate your help.
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Hello, Thank you very much for your answer. I would like to ask you two simple questions: 1. How to define whether circular polarized light is left or right handed? How do we define the incident direction of the light source? Do the three values in the polarization vector represent the three directions xyz? I'd appreciate your help.
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Hi, I am hoping to do a TDDFT calculation for task 450 and 460, And I should use the circularly polarized light. So, how to set the circularly polarized light in the light source parameter? I'd appreciate your help.
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Hi Could you tell me how to set the laser pulse parameters？ Thanks very much
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Hi, I am hoping to do a TDDFT calculation for task 450 and 460, And I should use the circularly polarized light. sO how to set the circularly polarized light in the light source parameter? I'd appreciate your help.
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