Activity for NAMAN AGARWAL
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NAMAN AGARWAL modified a comment on discussion Elk Users
Dear Sangeeta, Any possibility to obtain time dependent unoccupied density of states in ELK or anyother similar all electron FP-LAPW codes? They are needed for simulating real-time evolution of X-ray absorption in metallic alloys. Further, may I ask why unoccupied DOS can't be calculated on same footing as occupied DOS in time evolution run in TDDFT (I don't know internal details of TDDFT impelementation in ELK)? Regards Naman
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Dear Sangeeta, Any possibility to obtain time dependent unoccupied density of states in ELK or anyother similar all electron FP-LAPW codes? They are needed for simulating real-time evolution of X-ray absoprtion in metallic alloys. Further, may I ask why unoccupied DOS can't be calculated on same footing as occupied DOS in time evolution run in TDDFT (I don't know internal details of TDDFT impelementation in ELK)? Regards Naman
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Dear Andrew, I have another question. Since PDOS does not contain delocalized part so we would need to take into account of IDOS also while calculating 2p-3d transitions. But task 10 only gives spin polarized IDOS which are not summed over l and m that means I can't separate s, p and d orbital character. So is there any way to get (l,m) resolved IDOS so that I can only get d orbitals contributing to total DOS by summing PDOS and IDOS? Regards Naman
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Dear Andrew, Thanks for the reply. The final occupations are found self-consistently. Why would you define those from the start? If they are found self-consistently, then I don't need to. Next, atomic PDOS is actually a muffin-tin PDOS. I am almost sure that Fe 3d orbitals will be >>spatially larger than the muffin-tin sphere, and thus some portion of them will sit in the >>interstitial. If I interpret this correctly, the occupancy calculated from spin polarized PDOS will not be accurate as this...
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Dear Andrew, Thanks for the reply. The final occupations are found self-consistently. Why would you define those from the start? If they are found self-consistently, then I don't need to. Next, atomic PDOS is actually a muffin-tin PDOS. I am almost sure that Fe 3d orbitals will be >>spatially larger than the muffin-tin sphere, and thus some portion of them will sit in the >>interstitial. If I interpret this correctly, the occupancy calculated from spin polarized PDOS will not be accurate as this...
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Dear all, I am trying to calculate PDOS for 3d transtion metallic systems and FeRh alloy. I have questions concerning total no of 3d electrons obtained from PDOS files: 1: Does/can Elk calculate total 3d electrons self-consistently( with LSDA/GGA) or is it just based on occupancy ,we put in, in species files? 2: If it is just based on occupancy we put in, how can we set it to correct numbers or numbers I want. Assume I want to set "6.49" 3 d electrons for Fe atoms, how should I change the occupancy...
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Dear all, I am new to DFT codes and still trying to get used to Elk code. I tried to caculate Integrated density of states ( bcc Cr, AFM) using TDOS.OUT which is giving correct result( ~6) but if I am calculating using summing over PDOS.OUT ( summing over l=0 to l=3), I am not getting correct result (~4.87). I would expect only smalll difference between two caculations because of angular momentum cutoff upto 3 in PDOS.OUT. I tried with different convergence parameters and also with GGA . I am getting...
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