Activity for Jagdish Kumar
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Jagdish Kumar posted a comment on discussion Elk Developers
Thanks Kay for your prompt response.
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Hi elk developers. I have been facing issue while compiling the latest version 8.3.15 of elk code. The previous version installs without any problem and it is first time I have faced any error with elk installation. I am using gfortran and below is the error: tdu.o vmatmtftm.o fyukawa.o fyukawa0.o readdmatmt.o writetm.o writetm3.o gendmftm.o writeftm.o writetm3td.o genwkpr0.o tm3rtoz.o rdmft.o rdmwriteengy.o rdmminc.o rdmvaryc.o rdmdedc.o rdmengyxc.o rdmminn.o rdmvaryn.o rdmdkdc.o rdmenergy.o rdmwritededn.o...
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Hi Kay, Is it possible to fix temperature step size and temperature range to get data in file THERMO.OUT. It will be nice if we can introduce such block (if it is not available). Moreover, we can also compute total specific heat of a material which can include electronic contribution too. We just need electronic density of states at Fermi level (which elk already have), electron phonon coupling constant (in case effect of electron phonon coupling on Somerfeld constant Gamma is to be taken). Once...
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Hi Kay, Thanks for considering this.. Hope next release will come soon. Regards Jagdish
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Hi Kay, Thanks for noting this. I had also sent you a request in my earlier mail which was regarding providing elk code version in which we can have m resolved fat bands. This analysis helps in interpretation of our results. It will indeed be great if you introduce this as a general feature. Other codes like Wien2k/VASP do have this. I once again thank you for your response. Thanks and regards Jagdish
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Hi Kay, Thanks for considering this.. Hope next release will come soon. Regards Jagdish On Thu, 12 Sep 2019, 16:57 John Kay Dewhurst, jkdewhurst@users.sourceforge.net wrote: Hi Jagdish, I'll add m-resolved fat bands to the next release, probably as task=22. Regards, Kay. Specific heat from ELK https://sourceforge.net/p/elk/discussion/897822/thread/9693bd47a1/?limit=50#5f1b Sent from sourceforge.net because you indicated interest in https://sourceforge.net/p/elk/discussion/897822/ To unsubscribe from...
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Hi Kay, Thanks for noting this. I had also sent you a request in my earlier mail which was regarding providing elk code version in which we can have m resolved fat bands. This analysis helps in interpretation of our results. It will indeed be great if you introduce this as a general feature. Other codes like Wien2k/VASP do have this. I once again thank you for your response. Thanks and regards Jagdish On Thu, Sep 12, 2019 at 3:32 PM John Kay Dewhurst jkdewhurst@users.sourceforge.net wrote: Hi Jagdish,...
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Dear Elk team, I have tried some calculations of heat capacity using elk. What I found is that the heat capacity comes fine for unit cells containing only one atom and approaches the Dulong-Petit limit (3R=25J/K-mol atom) at high temperature. For polyatomic case (for example Si having 2 atoms in unit cell) to obtain Dulon-Petit limit, we have to divide obtain value by 2 (as the specific heat is per atom). However, what I found is that we should divide twice to obtain specific heat arrproach Dulon-Petit...
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Dear Developers, I am finding a difference in band gap for GaAs example while seen from GAP.OUT and bandstructure plots. Tried increasing k-points. Some improvements but not much. The bandgap from GAP.OUT is around 1.22eV and from band structure file is 0.93eV. Please suggest what care should be taken to get both matched?
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Dear ELK Developers, I am trying to obtain core level XPS spectra of simple elements using a method mentioned by Manabu Takahash et al. in PHYSICAL REVIEW B 78, 155108 (2008). To begin with I want to reproduce the results using ELK code for iron (as the authors have reported). This requires one to create a supercell and obtain the excited state which in proposed paper has been computed by removing one electron from core state (say 3s). In case of ELK it may be achieved reducing occupancy of core...
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Dear Mr. Surinder Singh, I hope you remember many email exchanges with me regarding...
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Dear Elk users, I have done FSM calculations on a system containing Fe in AFM state....
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Na3Bi: A Robust Material Offering Dirac Electrons for Device Applications Jagdish...
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Dear Micheal, Thanks for your prompt response. I relaxed Th (without 5f states i.e....
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Hi everyone.. I have been doing some calculations on a Thorium based compound. While...
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Dear Kay.. Thanks for the prompt response Kay.. Please let me know from where can...
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Dear ELK Developers, I tried runing Dry run for phonons using Task 201 in elk-3.3.17...
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Its working fine now. Thanks for the updated version.
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