Activity for Lizard
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Lizard posted a comment on discussion Elk Users
Hi all How to generate wannier90 hr file and amn files? Best Lizard
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Hello, I want to calculate band structure + AHC. How to choose the number of num_wann and num_bands using ELK data? Lizard
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Hi Everyone, Any advice how to create 3D plot of a band structure in ELK? It means, for example, axis x == kx, y = ky and z = E ? Please look at attached figure. Best Lizard
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Hi Do you know any good tool to generate automatic k-points path? thanks Lizard
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Hi Do you know any good tool to generate automatic k-points path? thanks Lizard
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Hi All, 1) How to resume AFM calculation? I try to use low value either of bfcmt or bfieldc with reducebf but it does not work. The same, when I want to do calculations using finer k-mesh for FS, magnetic moments disapear on magnetic atoms. 2) Do Hybrid functional calculations work using libxc with magnetism? thank you! Lizard
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Hi, any sugestions on make.inc to install elk on Cray XC40 with the best performance? (Intel MKL ) Thank Lizard
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Hi, How did Roman get the value -0.0937 for s states using: E0_0001: E( 0)= -0.2220, OVERALL ENERGY PARAMETER IS 0.1015, and FER : F E R M I - ENERGY(GAUSS-.M.)= 0.47495? best regards Lizard
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Hi, Any updates in this direction? Regards Lizard
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Dear Lars, Thank you very much!! You have saved my life :) Thank you also for a such great software. with regards Lizard
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scf calculation: tasks 0 102 ngridk 21 21 21 The quality of FS is poor, so after scf calculation I modificated elk.in in the same folder tasks 1 102 maxscl 2 ngridk 33 33 33 and run elk. Both FERMISURFACE.bxfs files have the same number of lines, the mesh 21 21 21 is also the same, however the values inside are different.
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Dear Lars, After scf calculation on mesh 21^3, I changed tasks tasks 1 102 and added maxscl 2 then I change ngridk 33 33 33 Then, after 2 scf I get in INFO.OUT . . . Total number of atoms per unit cell : 2 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 48 Number of crystal symmetries : 48 Crystal has inversion symmetry Real symmetric eigensolver will be used k-point grid : 33 33 33 k-point offset : 0.5000000000 0.5000000000 0.5000000000 k-point set is reduced with full crystal...
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Dear Lars, After scf calculation on mesh 21^3, I changed tasks tasks 1 102 and added maxscl 2 then I change ngridk 33 33 33 Then, after 2 scf I get in INFO.OUT . . . Total number of atoms per unit cell : 2 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 48 Number of crystal symmetries : 48 Crystal has inversion symmetry Real symmetric eigensolver will be used k-point grid : 33 33 33 k-point offset : 0.5000000000 0.5000000000 0.5000000000 k-point set is reduced with full crystal...
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Hi all, I did scf calculation on 10x10x10 mesh, but I would like to generate FS on much more denser k-point set. After SCF I ran one self-consistent loop (set maxscl to 1 and tasks to 1) with a larger k-point set, but FS is generated on 10^3 mesh (taks 102). Is there any other way to increase the number of k-point after one loop? What is the max number of K-point that one can be used? thanks Lizard
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Hi CCC, You are right. Stupid mistake. The input file was created using spacegroup: spacegroup.in 'P63/mmc' 6.732424 6.732424 10.418353 90.000000 90.000000 120.000000 1 1 1 .false. 1 'Tm' 'Tm.in' 1 0.333333 0.666667 0.750000 then I get GEOMETRY.OUT 'Tm.in' : spfname 6 : natoms; atposl, bfcmt below 0.33333300 0.66666700 0.75000000 0.00000000 0.00000000 0.00000000 0.66666700 0.33333300 0.25000000 0.00000000 0.00000000 0.00000000 0.66666600 0.33333300 0.25000000 0.00000000 0.00000000 0.00000000 0.33333400...
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Hi CCC, I think you are right. The input file was created using spacegroup: spacegroup.in 'P63/mmc' 6.732424 6.732424 10.418353 90.000000 90.000000 120.000000 1 1 1 .false. 1 'Tm' 'Tm.in' 1 0.333333 0.666667 0.750000 then I get GEOMETRY.OUT 'Tm.in' : spfname 6 : natoms; atposl, bfcmt below 0.33333300 0.66666700 0.75000000 0.00000000 0.00000000 0.00000000 0.66666700 0.33333300 0.25000000 0.00000000 0.00000000 0.00000000 0.66666600 0.33333300 0.25000000 0.00000000 0.00000000 0.00000000 0.33333400 0.66666700...
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Dear Michael, from https://www.webelements.com/thulium/crystal_structure.html a: 353.75 pm -> 6.68490617 bohrradius b: 353.75 pm -> 6.68490617 bohrradius c: 555.46 pm -> 10.4966727 bohrradius (I use lattice constants (a,b,c) : 6.732424000 6.732424000 10.41835300 ) therefore, the input paramiters seem to be ok. With scale 1.8897261246 I get the same error best Lizard
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Dear Michael, from https://www.webelements.com/thulium/crystal_structure.html a: 353.75 pm -> 6.68490617 bohrradius b: 353.75 pm -> 6.68490617 bohrradius c: 555.46 pm -> 10.4966727 bohrradius (I use lattice constants (a,b,c) : 6.732424000 6.732424000 10.41835300 ) therefore, the imput paramiters seem to be ok. best Lizard
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Hi All, I get the following error when I am running calculation for Thulium: Info(elk): current task : 0 Error(checkmt): muffin-tin radius too small for species 1 (Tm) Radius : -0.2499663379E-01 Error(checkmt): muffin-tin radius too small for species 1 (Tm) Radius : -0.2499663379E-01 the input file: tasks 0 spinpol .true. spinorb .true. spincore .true. bfieldc 0.0 0.0 0.01 nempty 20 sppath '../elk-4.0.15/species/' ngridk 8 8 8 ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin...
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Hi All, I get the following error when I am running calculation for Thulium: Info(elk): current task : 0 Error(checkmt): muffin-tin radius too small for species 1 (Tm) Radius : -0.2499663379E-01 Error(checkmt): muffin-tin radius too small for species 1 (Tm) Radius : -0.2499663379E-01 the input file: tasks 0 spinpol .true. spinorb .true. spincore .true. bfieldc 0.0 0.0 0.01 nempty 20 sppath '../elk-4.0.15/species/' ngridk 8 8 8 ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin...
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