J. K. Dewhurst

(continued) You can also determine the pressure with task=440 although this is not quite as accurate as fitting to an EOS. Here is the input file I used: tasks 440 wrtdisk .false. deltast 0.001 xctype 3 vhighq .true. lorbcnd .false. nxoapwlo 1 rgkmax 10.0 gmaxvr 32.0 lmaxi 2 ngridk 24 24 24 avec 7.818401918226 0.000000000000 0.000000000000 0.000000000000 7.818401918226 0.000000000000 0.000000000000 0.000000000000 7.818401918226 atoms 2 : nspecies 'Mg.in' : spfname 4 : natoms 0.0 0.0 0.0 0.0 0.5 0.5...

Hi Chamara, This type of calculation has to be converged very well to get reliable pressures. The first and most reliable way of performing the calculation is to calculate an energy-vs-volume curve and fit it to an equation of state (EOS). Here is the input file I used for this: tasks 0 1 1 1 1 1 1 1 1 1 1 batch .true. wrtdisk .false. trmt0 .false. xctype 3 vhighq .true. lorbcnd .false. nxoapwlo 1 rgkmax 10.0 gmaxvr 32.0 lmaxi 2 ngridk 24 24 24 avec 7.818401918226 0.000000000000 0.000000000000 0.01...

Dear Long and Michael, This is quite difficult to converge. I think Michael is correct using mixtype=1 and rgkmax=7.5. I use task=28 to calculate the MAE. This is because it also rotates the spherical covering used for the spherical harmonic transform which eliminates some error. Here is my input file: tasks 28 npmae -1 mixsave .true. wrtdisk .false. epsengy 1.e-6 epspot 1.e-8 spinorb .true. bfieldc 0.0 0.0 0.5 reducebf 0.85 ngridk 24 24 24 rgkmax 7.5 gmaxvr 18.0 lmaxapw 9 lmaxo 8 xctype 20 mixtype...

Elk version 10.9.5 released

Elk version 10.8.16 released

Hi All, Don't forget to use primcell=.true. after you've set up your magnetic fields. Elk will then find the smallest unit cell which produces the same crystal. For example tasks 0 primcell .true. spinpol .true. ngridk 2 2 2 avec 9.230000000 0.000000000 0.000000000 0.000000000 9.230000000 0.000000000 0.000000000 0.000000000 18.46000000 atoms 2 : nspecies 'U.in' : spfname 8 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000000 0.00000000 0.00000000 0.50000000...

Hi, I'm not sure what the problem is. Elk should work fine with Wannier90 3.1.0. You could try using GFortran instead. Regards, Kay.

Dear Hong, You can use task=320 and specify the q-vector with ! q-vector in lattice coordinates vecql 0.5 0.5 0.5 See elk/examples/TDDFT-optics/diamond-ALDA/. It is also possible to calculate the magnetic response at finite q using task 330. See elk/examples/TDDFT-magnetic-response/Ni-magnetic-response/ . Regards, Kay.