Activity for Zhiwei Li
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Zhiwei Li posted a comment on discussion Elk Users
Dear Kay, Can you, please, post here the other output comands related to Ultra-long calculations? For example: how to output 2D charge/magnetization density map? best, Zhiwei
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Dear Jerry, Have you figured it out? How is it working? Can you please explain how to work it out in some detail? Another question is: Is it complex spherical harmonics that ELK give us in the PDOS file? or is it real/tesseral spherical harmonic projections in the PDOS file? Best, Zhiwei
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Dear elk developers and users, I have some questions regarding the sign of the calculated EFG tensor. I made calculations on BaFe2Se2O and FeNb3S6 systems. The experimentally found Vzz are both positive while my calculations result in negative values. I have checked with VASP, which gives the correct sign and similar absolute values. Can anyone please check if everything was correctly coded? Best, Zhiwei
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Dear Markus, Very interesting post. It would be great if you can post your make.inc file or if you have time to write a command by command explanation on how to compile elk from a pristine system, say Ubuntu for example, including prepare all the needed libaries which can be very over welcoming for a begainer. Best, Zhiwei
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Dear Kay, Thanks for your effort fixing this problem. Really helps a lot! best, zhiwei
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Dear Kay, I tried with tjr=tbdip=false, it worked OK. with tjr=false and tbdip=true, it worked OK too. with tjr=true and tbdip=false, then it worked also OK. But, the problem appears when setting both tjr and tbdip to true. Best, Zhiwei
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Dear Kay, Yes, I have set ulimit -Ss unlimited. My compilers are: 1) GNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 and 2) ifort (IFORT) 2021.7.1 20221019 with mkl They both have the same problem. Have you set tjr to .true. ? In my input file above this parameter was commented out! best, Zhiwei
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Dear Kay, Thanks for your help. The problem should be setting tjr to .true. my setting with tjr to .false. and tbdip to .true. works fine. following is me elk.in file maxthd1 -4 !epsengy !0.0000001 !epspot !0.0000001 tasks 0 110 115 15 beta0 0.01 betamax 0.1 mixtype 1 xctype 3 spinsprl .true. ! spin spiral q-vector in lattice coordinates vqlss 0.5 0.4383 0.5 ! fairly large cut-off required rgkmax 8.5 gmaxvr 14.0 fsmtype -2 mommtfix 2 1 -0.30782174 -0.20680084 0.197178056 2 2 -0.26222206 0.26222206...
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By the way, I tried to set the stacksize to 256 M and 512 M, but the err still occurred.
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Dear elk developers: segmentation fault occurred when doing spin spiral calculation with the following parameters set to true. ! enable calculation of the dipole magnetic field tbdip .true. ! enable calculation of the current density (i.e. orbital) contribution to the ! dipole field tjr .true. The fault disappears when setting the tbdip and tjr parameter to false. following is the err message: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libpthread-2.31.s...
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Thanks Mike, I will take your advice and do the spin polarized calculation. cheers, Zhiwei
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Dear Mike, Thanks a lot. I give up. This system is just too big. I have tried other small systems in the example folder, and they worked out OK. Best, Zhiwei
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Dear Mike, Thanks for this explanation, this is very helpful. And now I also find that it actually explained in one of the examples. However, I have tried this setting and it turned out that task 5 runs extremely slow and my computer cannot afford it. (32 cores and my system have 30 atoms insulator) Do you have any idea how to change other parameters in order to make the calculation a little faster? Best, Zhiwei
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Dear all, I am trying to use hybrid GGA exchange-correlation functionals. According to the manual, xctype should be set as 100 id(exchange) id(correlation) However, hybrid GGA exchange-correlation functionals have only one id(xc). I found similar software: exciting, it has a different setting: xc = id(xc) to use hybrid GGA exchange-correlation functionals. My question is how we can use these hybrid GGA exchange-correlation functionals in elk? how to set xctype? Best, Zhiwei
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This scheme was removed from the code some time ago, since version 8 if I remmeber correctly. now you can only choose either from FLL or AFM.
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Dear Kay, Following is my elk.in file: best, Zhiwei elk.in: epspot 0.00000001 tshift .false. tasks 32 plot2d 0 0 0.50 1 0 0.50 0 1 0.50 100 100 plot3d 0 0 0 1 0 0 0 1 0 0 0 1 100 100 100 plot1d 8 100 0.0000000000 0.0000000000 0.0000000000 : \Gamma 0.5000000000 0.0000000000 0.0000000000 : M 0.3333333333 0.3333333333 0.0000000000 : K 0.0000000000 0.0000000000 0.0000000000 : \Gamma 0.0000000000 0.0000000000 0.5000000000 : A 0.5000000000 0.0000000000 0.5000000000 : L 0.3333333333 0.3333333333 0.5000000000...
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Dear elk users and developers, I made a plot to see the charge density difference between two calculations namely with and without SOC. However, my plot looks a little strange, see the attached figure. I see a circle around the atoms which looks like the boundary of the muffin tin. To me, it seams that the charge density at the boundary is not smooth. Does anyone know 1) is this normal? 2) if not how to fix this problem? best, Zhiwei
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Is there anyone can help me to work this problem out. After many try out, I really can not get this non-magnetic + DFT+U calculation converged. Please help! Best, Zhiwei
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Dear Kay, I also made a spin spiral calculation with the following setting. Could you have a look to see if my settings are correct? The spin spiral structure is taken from PRB 96, 214439 (2017) the spiral q vector : 0.5 0.4383 0.5 note that I put b-axis in the z-direction, which is the spin spiral direction. And second question is: Is there any difference between setting spinorb to .true. and .false. for spin spiral calculations? the elk file: tasks 0 110 115 beta0 0.021 betamax 0.312 mixtype 1...
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Dear Kay, Thank you for your ask. following is one of my elk.in file, with simple AFM structure between Fe and Cr along z direction: tasks 0 110 115 xctype 3 mixtype 3 !broydpm !0.3 0.1 ! DFT+U block dft+u 1 4 : dftu, inpdftu 2 2 2.0 : is, l, lambda 3 2 2.0 spinpol .true. ! external field for breaking spin symmetry bfieldc 0.0 0.0 0.0 reducebf 0.90 ! enable calculation of the dipole magnetic field tbdip .true. ! enable calculation of the current density (i.e. orbital) contribution to the ! dipole...
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Dear elk users and developers, Recently, I have calculated the hyperfine magnetic field at the Fe site of compound LiFeCr4O8. The calculated result is roughly twice as large as that of the experimentally measured value. Does any one know is there anything that I can do to make the calculation more accurate or more close to the experimental value? The calculated Fermi contact field amounts to ~ 92 to 99 T, depending on detailed settings for the calculation. The spin and orbital dipole field is roughly...
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Dear Kay, Thank you for this explanation. Best, Zhiwei
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Thanks Anton, I will read this paper. Best, Zhiwei
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How to do band unfolding for supercells?? Can anyone help please??
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Dear Nikhil, Sorry that I can not help you anymore because I am also new to DFT calculations. Hope someone can help you with your problems. best, Zhiwei
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Dear Nikhil, 1) you need to know the crystal structural information: space group, a, b, c, alpha, beta, gamma, and the atomic positions. Then you can prepare the input for elk code following the instructions from the manual of the spacegroup programe. some thing like what follows for La2CuO4: ’Bmab’ : hrmg 10.0605232 10.0605232 24.972729 : a, b, c 90.0 90.0 90.0 : bc, ac, ab 1 1 1 : ncell .true. : primcell 3 : nspecies ’La’ : spsymb 1 : nwpos 0.0000 0.0000 0.3608 : wpos ’Cu’ 1 0.0000 0.0000 0.0000...
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Dear elk users and developers, Can anyone explain in some detail on how to make band structrue and DOS calculations with supercells? I can generate supercells with spacegroup but I need help to do the following steps? How to choose the K-points respect to the primitive cell? Do we need to do the so-called unfolding and how to do that in elk? How this affects the results of DOS? Can I reduce the K-mesh since I have a bigger cell now? Best, Zhiwei
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Dear Kay, Thanks for pointing this parameter to me. Best, Zhiwei
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Dear elk users: I want to check the charge difference between two state, say: AFM with and without spin orbital coupling. However, when I did the task 32 with the same plot2D setting, I got two density map that is shifted ? How can I do the difference calculation then? Is there a way to fix this problem? Best, Zhiwei
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Dear Michael, I am not quite understand your method and I would like to try it out. So, I compiled my elk with your dos.f90 but failed in the end. Do you have a dos.f90 file for the latest version of elk? best, Zhiwei
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Hi, Pham, Did you find a solution for your problem? It is very interesting also for me. best, Zhiwei
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Dear Michael, Thank you for your interest and my AFM setting : This calculation converges after 34 loops on my server tasks 0 xctype 3 mixtype 3 !broydpm !0.3 0.1 ! DFT+U block dft+u 1 4 : dftu, inpdftu 1 2 3.0 : is, l, lambda spinpol .true. ! external field for breaking spin symmetry bfieldc 0.0 0.0 0.0 reducebf 0.8 ! conduction local-orbitals required lorbcnd .true. ngridk 4 4 4 nempty 8 msmooth 2 lmaxi 2 maxscl 500 sppath './' avec 4.894400000 8.477349473 0.000000000 9.788800000 0.000000000 0.000000000...
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no one have any idea......please help!
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As described in the title, I was not able to get my DFT+U calculation to converge. When I remove the DFT+U part, it can converge with elk-default settings. When I do AFM calculations, it also converges with default settings. Following is my elk.in for nonmagnetic settings. Can anyone have a look and help me with the settings? tasks 0 10 22 xctype 3 mixtype 3 ! DFT+U block dft+u 1 4 : dftu, inpdftu 1 2 3.0 : is, l, lambda ! conduction local-orbitals required lorbcnd .true. ngridk 4 4 4 nempty 4 msmooth...
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Dear Kay, I have read your paper calculations using the source free version of elk and puzzled by how to generate such complex figures, Fig. 2 in the paper. Could you explain a little bit or would you like to share your code to do this job. Best, Zhiwei
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Dear Kay, I have read your paper and puzzled by how to generate such complex figures, Fig. 2 in the paper. Could you explain a little bit or would you like to share your code to do this job. Best, Zhiwei
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Dear Kay, Wonderful! Thank you for your clarification and suggestions. Acutally, I have been learning DFT calculation since last year and every people around me were telling me that the SOC should be very small, something like ~several tens of meV. I have 30 atoms in the unit cell which makes ~80 meV/atom and I also checked with pure Fe which gives ~33 meV/Fe atom. So, it looks not so surprising to me anymore. Best, Zhiwei
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Dear all, I am doing a calculation on how to determine the spin orbit coupling energy. So, I performed one calculation with spinorb .true. The total energy was converged to about -73978.8946647 and another calculation with spinorb .false. The total energy was converged to -73978.7945701 All the other parameters are basically default with a K-point mesh 4x4x4. The strange thing is that the energy difference is about ~0.1 htr. which is ~2.7 eV This value is way too large than one can expect. Therefore,...
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Dear Kay, Thanks for your explanation. Best, Zhiwei
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Dear elk users and developers, I have some confuse about the ELMIREP.OUT file? 1) following data comes from the example of NiO, as we can see for the d-electrons we have (25. 92. 204.) three levels instead of the expected (t2g and eg) two levels. how to assign this levels to the t2g and eg levels? 2) As I see for the Ni and O atoms, these data are all the same? how can this be? should it be different for different atoms or different sites? Could some help me on how to understand the data in this...
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Dear Lars, Thanks for your help. I understand why this system converges too slow now. The new calculation with tempk=1000 converges faster at first and eventually can not go down anymore as before, waiting for the spins to rotate to the final direction. Maybe the high system temperature helps at first, and now we have to wait the system to be converged. Any idea what can I do to speed this process? best, Zhiwei
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Dear Lars, Thanks for this information. This is actually what I expected to see. However, I am very new to DFT calculations, in fact elk is the first code that I used. I want to relax the spins and to see the final directions after the DM interaction that is included in SOC. But, I am not sure exactly what to do, and I am still learning how to do that. Do you have any suggestions of a general way to do that or any refs that I can read? That would be very helpful! Currently, I am trying to play with...
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Dear Michael, Yes, I have tried that way.. and it did not work, in the end the energy and potential difference became fluctuating around the level of 10^-3 and 10^-4 best, Zhiwei
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Dear Andrew, Thank you for the advice. I will try more things that you suggest and see where I can reach. Actually, this system can converge without any problem without SOC. I have tried DFT+U with FLL or FLL+AMF, they both converge very fast, ~ 30 loops for the FLL case. For the FLL+AMF case it is slower for elk version 7.0.12 but also very fast for earlier versions. Without DFT+U, it is also very easy with the default parameters for NM, PM, AFM state. Once I turn on SOC starting from the above...
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Dear elk users and developers, I can not converge my calculation when spin orbit coupling is included. Can anyone help me have a look what should I do, what parameters should change. I have been playing around with mixtype, broydpm, beta0, betamax, gmaxvr, highq, but never converged my calculation. Following is my input file: epsengy 0.0001 tasks 1 10 110 115 xctype 3 mixtype 3 ! DFT+U block dft+u 1 4 : dftu, inpdftu 1 2 3.0 : is, l, lambda spinpol .true. ! external field for breaking spin symmetry...
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