Activity for Eike Schwier
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Eike Schwier modified a comment on discussion Elk Users
Photoemission study of the electronic structure of the Kondo lattices Yb2Pt6X15 (X=Al, Ga) Phys. Rev. B 96, 045117 – Published 14 July 2017 Awabaikeli Rousuli, Shogo Nakamura, Hitoshi Sato, Takuya Ueda, Yuji Matsumoto, Shigeo Ohara, Eike F. Schwier, Toshiki Nagasaki, Kojiro Mimura, Hiroaki Anzai, Katsuya Ichiki, Shigenori Ueda, Kenya Shimada, Hirofumi Namatame, and Masaki Taniguchi Pressure-induced phase transition in LaCo5 studied by x-ray emission spectroscopy, x-ray diffraction, and density functional...
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Hi everybody, I am currently diving into the implementation of phonons in elk and I would like to ask if anybdody could point me to a good source for understanding the output of task 230 in PHONON.OUT 5 0.2000000000 0.000000000 0.000000000 : q-point, vqlwrt 1 0.4341691353E-03 : mode, frequency 1 1 1 -0.4082482905 0.000000000 : species, atom, polarisation, eigenvector 1 1 2 -0.4082482905 0.000000000 1 1 3 -0.8164965809 0.000000000 I had a look at the CECAM lecture from Kay and some basic textbooks...
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Hi Chris, my experience with magnetic moments so far would say to try one (or all of the following) 1. Use DFT+U and "fit" U to match the magenetic moment 2. try to relax the unit cell since (speaking as an experimental physicist) the DFT should result in a pressure that is different from the experimental value of the lattice constant. This in turn should affect the occupation of f-electrons. 3. Try a different functional (like xc=3 and xc=21). This is however more to test things, since one should...
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Hi Martin, I recompiled using the setup provided make.inc for gfortran adding the -g option: In an unrelated matter the gfortran seems to find errors of conversion I missed to recognize previously (errors are not there with ifort) Warning: Type mismatch in argument ‘cc’ at (1); passed COMPLEX(8) to REAL(8) [-Wargument-mismatch] cfftnd.f90:472:72: Warning: Type mismatch in argument ‘zv’ at (1); passed COMPLEX(8) to REAL(8) [-Wargument-mismatch] oepresk.f90:92:65: Now for the output of the execution...
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Dear Kay, while libxc works nicely now I found that elk 5 crashes on all my linux machines if I try to create species.in files from the elk.in file in the species folder with: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source elk 0000000000D73B09 Unknown Unknown Unknown elk 0000000000D723DE Unknown Unknown Unknown elk 0000000000D269B2 Unknown Unknown Unknown elk 0000000000CC68C8 Unknown Unknown Unknown elk 0000000000CCB2EB Unknown Unknown Unknown libpthread.so.0...
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Hi Kay, sorry for the inconvenience, I thought I was still logged in to sourceforge. As for the pre-release: Thank you for the link. It compiles now on the cluster and I could test-run calculations. (I just need to update the libxc now at some point) best regards, Eike
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Photoemission study of the electronic structure of the Kondo lattices Yb2Pt6X15 (X=Al, Ga) Phys. Rev. B 96, 045117 – Published 14 July 2017 Awabaikeli Rousuli, Shogo Nakamura, Hitoshi Sato, Takuya Ueda, Yuji Matsumoto, Shigeo Ohara, Eike F. Schwier, Toshiki Nagasaki, Kojiro Mimura, Hiroaki Anzai, Katsuya Ichiki, Shigenori Ueda, Kenya Shimada, Hirofumi Namatame, and Masaki Taniguchi Pressure-induced phase transition in LaCo5 studied by x-ray emission spectroscopy, x-ray diffraction, and density functional...
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Dear Vj, I am not a developer, but from your input file I suspect that you are missing an initial magnetic field for you spinpol=true calculations. I assume CuO is in an AFM state so it would be a good start to use moments inside the MT of copper. As a reference you can check the Fe-AMF example in the magnetism folder of elk. best, Eike
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Hi José, I would argue that since the DFT calculation is an iterative process in...
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Hello José, the convergence of the total energy seems fine to me. Depending on the...
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Dear elk-developers, there seems to be a minor problem in recent versions of the...
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Hello everyone, I was trying to run the Si-hybrid-libxc example to compare the band...
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Hello everyone, I was trying to run the Si-hybrid-libxc example to compare the band...
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Hi, elk should always output DOS with the s,p,d and f weights as long as you do not...
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I think your use of fracinr poses the problem. I used a simple input file for Ag...
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I think your use of fracinr poses the problem. I used a simple input file for Ag...
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