Jack Whaley-Baldwin

Hi Kay, Sorry, I had indeed posted the wrong files from a different run. I have now updated the post. As you can see however, the stress still rises at every iteration.

Hi Kay, I incorporated your suggestions of deltast 0.005 , ptnucl .false. and atpopt 0 into my run, giving an elk.in file of: atpopt ! just optimise lattice vectors for this run 0 ptnucl .false. maxlatvstp 100 epsengy 1e-5 lorbcnd .true. trimvg .true. lmaxapw 10 lmaxo 10 lradstp 2 autolinengy .true. ngridk 30 30 30 rgkmax ! default is 7.0 10 gmaxvr ! default is 12.0 18 tempk ! FD smearing temperature (Kelvin) 300 epspot ! a bit stricter than the default (1e-6) 1.e-7 epsstress ! stress convergence...

Hi Kay, I incorporated your suggestions of deltast 0.005 , ptnucl .false. and atpopt 0 into my run, giving an elk.in file of: tasks 2 latvopt 1 xctype 20 nrmtscf 1.5 epsengy 1e-5 lmaxapw 9 lmaxo 8 lradstp 2 autolinengy .true. deltast ! size of change in lattice vectors used to compute stress tensor (reduced slightly from default) 8e-4 ngridk 12 12 12 rgkmax ! default is 7.0 9 gmaxvr ! default is 12.0 16 tempk ! FD smearing temperature (Kelvin) 300 epspot 1.e-7 epsstress 1.e-3 mixtype 3 maxlatvstp...

Many thanks for your input John, I'll give it a try. Jack

Bumping this up!

I'm trying to compare the relative Enthalpies of two high-pressure phases of sulfur (R-3m and Pm-3m at 500GPa) under LDA. In short: Whilst I'm happy that the parameters (rgkmax, gmaxvr, etc) I'm using are well-converged, I get a large change in the relative energies (from TOTENERGY.OUT) of the two structures when autolinengy is set to .true. compared to when it is set to .false.. In this post: https://sourceforge.net/p/elk/discussion/897820/thread/98a29365c1/?limit=25#844a (where the user did not...

Dear all, May I ask how precisely core and valence electrons are treated differently in ELK? I'm still not entirely sure after reading the code manual and looking at the species file sticky at the top of this forum. From the code manual, I can find (if an orbital's spcore value is set to .true. in the species file): "if state is in the core and therefore treated with the Dirac equation in the spherical part of the muffin-tin Kohn-Sham potential" So this seems to imply that the difference between...

Dear all, May I ask how precisely core and valence electrons are treated differently in ELK? I'm still not entirely sure after reading the code manual and looking at the species file sticky at the top of this forum. From the code manual, I can find (if an orbital's spcore value is set to .true. in the species file): "if state is in the core and therefore treated with the Dirac equation in the spherical part of the muffin-tin Kohn-Sham potential" So this seems to imply that the difference between...