NO !!! NEVER again initialize. All your previous efforts are gone.
Just run:
save_lapw relaxed_4k-points (if not already done)
x kgen with as many k-points as you want.
runsp ... (first without -min, because most likely the forces will not
change with the bigger k-mesh).
Am 7/19/21
Dear Prof. Blaha,
Thank you for your advice. However, I have few
queryes. For a big cell-like 56 atomic cell semiconductor, can I consider 4
k points during structure optimization while 14 k-points during energy
calculation with the optimized structure (*the step 4*)? If I
(1) runsp_lapw -dm -orb -fc 1.0 -ec 0.0001 -min
(2) Taking the optimized structure from the previous run, I have started
force minimization by min-j" runsp_lapw ..
(3) I have copied the final structure as has been obtained in the force
minimization & take it to a different directory for
Dear Prof. Blaha,
I have optimized the structure by the following
methods;
(1) runsp_lapw -dm -orb -fc 1.0 -ec 0.0001 -min
(2) Taking the optimized structure from the previous run, I have started
force minimization by min-j" runsp_lapw ..
(3) I have copied the final
I am working on a frustrated AFM ordering in which
both the atom with spin up & spin down remains at the octahedral site. I
have simulated the same structure with U=4 eV & which works well.
However, when I shifted to U=6 eV the structure showed AFM during
structure
Dear Prof. Marks,
I am working on a frustrated AFM ordering in which both
the atom with spin up & spin down remains at the octahedral site. I have
simulated the same structure with U=4 eV & which works well. However, when
I shifted to U=6 eV the structure showed AFM during
Without the struct nobody can do more than guess.
My guess. In spinel you have any octahedral & tetrahedral sites. You put
one spin (Up) on octahedral sites, and the other (Dn) on tetrahedral. This
won't work.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and
Dear Wien2k users,
I was running AFM calculation of a spinel compound by
flipping the spin in case.inst & by running spin polarize calculation.
During structure optimization, the AFM structure appears well with zero
moments per unit cell. However, when I have started an SCF by
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