Activity for Vitaliy Romaka
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Vitaliy Romaka posted a comment on discussion Elk Developers
Thank you Kay for the explanation, I think I've got your point.
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I try to avoid the DFT+U concept, this is not even an option. I have changed those files and here is an example of the Er3+ specie file I used for Elk and its implementation for the half-Heusler ErNiSb (semiconductor). The specie file is not perfect, I know, I steel have some core leakage (larger that usual). So what I kindly ask is to create a set of such files that you may optimize, check for the correct energy values for other rare earths and include them into the package. It will help users to...
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Dear developers, Lars, Kay, could you please add a separate specie files for the most common rare earth ions (from Ce to Yb), like it is done in VASP (Dy_3, Nd_3, etc.), which do not produce large charge leaks, contain correct energies for the valence states, are checked, optimized, etc. Not everybody need magnetism of the rare earths. Very often a simple R3+ ion works just fine for the geometry optimization, DOS, ELF, Thermodynamics (phonons), enthalpy of formation, elastic properties, etc. I know...
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I try to avoid DFT+U concept, this is not even an option. I have changed those files and here is an example of the Er3+ specie file I used for Elk and its implementation for a half-Heusler ErNiSb (semiconductor). The specie file is not perfect, I know, I steel have some core leakage (larger that usual). So what I kindly ask is to create a set of such files that you may optimize, check for the correct energy values for other rare earths and include them into the package. It will help for the users...
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Dear Kay, I am in the train right now and can not have a look on the example file, but here is a very good description of what I mean, which is realized in VASP: https://www.vasp.at/wiki/index.php/Available_PAW_potentials In addition, special GGA potentials are supplied for Ce-Lu, in which f f electrons are kept frozen in the core, which is an attempt to treat the localized nature of f f electrons. The number of f electrons in the core equals the total number of valence electrons minus the formal...
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Dear Key, I am in the train right now and can not have a look on the example file, but here is a very good description of what I mean, which is realized in VASP: https://www.vasp.at/wiki/index.php/Available_PAW_potentials In addition, special GGA potentials are supplied for Ce-Lu, in which f f electrons are kept frozen in the core, which is an attempt to treat the localized nature of f f electrons. The number of f electrons in the core equals the total number of valence electrons minus the formal...
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Dear developers, Lars, Key, could you please add a separate specie files for the most common rare earth ions (from Ce to Yb), like it is done in VASP (Dy_3, Nd_3, etc.), which do not produce large charge leaks, contain correct energies for the valence states, are checked, optimized, etc. Not everybody need magnetism of the rare earths. Very often a simple R3+ ion works just fine for the geometry optimization, DOS, ELF, Thermodynamics (phonons), enthalpy of formation, elastic properties, etc. I know...
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Dear developers, Lars, Key, could you please add a separate specie files for the most common rare earth ions (from Ce to Yb), like it is done in VASP (Dy_3, Nd_3, etc.), which do not produce large charge leaks, contain correct energies for the valence states, are checked, optimized, etc. Not everybody need magnetism of the rare earths. Very often a simple R3+ ion works just fine for the geometry optimization, DOS, ELF, Thermodynamics (phonons), enthalpy of formation, elastic properties, etc. I know...
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Here is the correct spacegroup.in file: 'R3c:H' : hrmg 10.563573247 10.563573247 26.28610087 : a, b, c 90.0 90.0 120.0 : bc, ac, ab 1 1 1 : ncell .true. : primcell 3 : nspecies 'Bi' : spsymb 1 : nwpos 0.3333333333 0.666666666 0.1656 : wpos 'Fe' 1 0.0000 0.0000 0.223339 'O' 1 0.917934 0.684537 0.118222 Here is the correct GEOMETRY.OUT ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : R3c:H ! Hall symbol : R 3 -2"c ! Schoenflies symbol : C3v^6 ! space group number...
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You need more digits for coordinates like 1/3 , 2/3 in the spacegroup.in file.
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Markus, could you please post your make file?
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Dear all, Just in the case, you are missing a parameter that controls maximum temperature for task 210 (thermodynamic calculations), that produces THERMO.OUT file. Here is a small hack: Find phdos.f90 file in the /elk/src/ directory of the elk code; Inside the file, find a line: tmax=wmax/kboltz; change this line to tmax=1000 (if the desired maximum temperature is 1000 K), or any other value in K; Compile the code. Done This hack is important if you cannot modify/compile the elk code on an HPC cluster....
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Dear colleagues, Has anyone tried Elk on a hybrid intel CPU (12XXX, 13XXX series)? How effective are the E-cores? Please share your tests with elk if you have conducted some.
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Recently I was migrating from 2.3.22 to the new 4.3.06 version of Elk and have faced a few troubles in the geometry optimization (mainly lattice parameters) procedure (task 2, latvopt 1) which is extremely important for calculation of the enthalpy of formation. The point is that with Elk 2.3.22 version the geometry optimization was converged, while with 4.3.06 version - not. Partially the problem appeared in the reduced deltast to 0.001 (Elk4.3.06) from the initial 0.01 (Elk 2.3.22). The second parameter...
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Recently I was migrating from 2.3.22 to the new 4.3.06 version of Elk and have faced a few troubles in the geometry optimization (mainly lattice parameters) procedure (task 2, latvopt 1) which is extremely important for calculation of the enthalpy of formation. The point is that with Elk 2.3.22 version the geometry optimization was converged, while with 4.3.06 version - not. Partially the problem appeared in the reduced deltast to 0.001 (Elk4.3.06) from the initial 0.01 (Elk 2.3.22). The second parameter...
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Recently I was migrating from 2.3.22 to the new 4.3.06 version of Elk and have faced a few troubles in the geometry optimization (mainly lattice parameters) procedure (task 2, latvopt 1) which is extremely important for calculation of the enthlpy of formation. The point is that with Elk 2.3.22 version the geometry optimization was converged, while with 4.3.06 version - not. Partially the problem appeared in the reduced deltast to 0.001 (Elk4.3.06) from the initial 0.01 (Elk 2.3.22). The second parameter...
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you will not be able to keep symmetry by adding vacuum slab. But in the case symmetry is not the limiting factor, just make 1 1 2, or 1 1 3 and primcel - false in spacegroup.in, then delete unnecessary atoms in the desired from generated geometry.out. (You may use VESTA program to determine which atoms to remove). I would also advise to use cif2cell program (on sourceforge).
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Exercise #3 from tutorial https://sites.google.com/site/tinykpoint/elk-tutorial
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There is no built-in option to study order-disorder. However, you can always try SQS code (ATAT package) to generate quazirandom structure and test it in comparison to ordered one. One more option is supercell program - google on git. Best wishes, V.
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There is no mistake
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download latest version of elk extract it inside the directory with extracted files open terminal sudo apt-get install gfortran (if it is not installed) ./setup select gfortran (press 2) after that type make in terminal and wait until finished Now you have elk compiled (inside elk-4.3.6/src/elk) Report if successful.
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Exercise 4 is added. It covers the optimization of lattice parameters of MgB2 using...
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I'm glad you liked it. I hope to present the fourth part (manual geometry optimization...
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I thought that you have obtained the effective magnetic moment for Dy3+. The main...
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Only 5muB for Dy3+ ion seems to be not enough. It should be at least 10.64 muB per...
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Exercise 3 is added. It explains how to calculate, visualize and analyze the distribution...
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Hi everybody! First of all I'd like to say that I am not a google employee and do...
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Hi everybody! I'd like to present you my Elk Tutorial for those who decided to start...
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Hi everybody! I'd like to present you my Elk Tutorial for those who decieded to start...
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Hi everybody! I have recorded a step-by-step video tutorial on how to visualize volumetric...
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Dear Elio, International tables, volume A, or some nonfree software lime Diamond....
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The atomic position of the second atom doubles the first one. You have two atoms...
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simple math: Dos(states/hartree) / (13.606*2) = Dos(states/eV) 13.606eV = 1Ry 2Ry...
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simple math: Dos(states/hartree) / (13.606*2) = Dos(states/eV) 13.606×eV = 1Ry 2×Ry...
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It is better to post the message about the new version when it is really ready and...
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I apologize for offtopic, but try VESTA for RHO3D and ELF3D. It is very easy to use...
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I apologize for offtopic, but try VESTA for RHO3D and ELF3D. It is very easy to use...
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Is there any way to compile Elk (2.3.22) with ifort/gfortran + OpenCl? Does anybody...
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Optimisations: in the case of elk 1.4.22 for intel CPUs with AVX instructions (I...
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