Dear users,
I would like to know if case.inaim input for Bader's
AIM program in WIEN2k can be run for several atoms
at once. The input below as provided in the user manual
is for one atom but I would like to apply it to several
atoms in my structure.
Secondly, how does one get
Dear users,
I wish to ask a question concerning the
density of states when SO is present.
As is known, SO no longer makes spin
a good quantum number yet WIEN2k allows
the spin-up and spin-dn DOS to be computed
when SO is present. In such a case how does
one interpret spin-up and
Dear Prof. Blaha,
I would like to know if TPSS-H-Fock-alpha and other hybrid functional
calculations automatically switches on -orb. This is because I see that a
case.inorb(c) is created when running "runsp_lapw -eece (-so)." but the
fourth and fifth lines do not conform to any of the ORB
Dear users,
I performed LDA+U bulk calculations for antiferromagnetic (AFM) and
non-magnetic (NM) cells. As outlined in the user guide, the
NM calculations were run as spin-polarized but the moments were
constrained to zero using runsp_c_lapw. After optimization, the total
magnetic moment (spin
Dear Prof. Blaha,
After running "runsp_lapw -i 100 -ec 0.0001 -eece -so -p", I tried to compute
the DOS using "x lapw2 -c -up/dn -so -p -eece -qtl" but the case.qtlup/dn is
empty.
How do I go about it. Also for a "runsp_lapw -i 100 -ec 0.0001 -orb -so -p"
what
will be the command line to ob
Dear users,
Can anyone refer me to a paper that discusses or give me simple
physical arguments on why EECE/HYBR increase the total energies
compared to pure DFT and also why increasing the amount of HF
exchange tend to increase the localization of d/f states.
Thanks
--
Dear users,
Can anyone refer me to a paper that discusses or give me simple
physical arguments on why EECE/HYBR increase the total energies
compared to pure DFT and also why increasing the amount of HF
exchange tend to increase the localization of d/f states.
Thanks
-- n
Dear Users,
I'm having a hard time figuring out why WIEN2k 08
runs fine in parallel a shared architecture but
lapw2 fails for parallel claculations on a cluster.
I get the following error for lapw2 per k-point
forrtl: Is a directory
forrtl: severe (30): open failure, unit 31,
Dear WIEN users,
?
I know that the E-V curve can be computed with WIEN2k to obtain the equlibrium
volume
V0 and ground state total energy. When V0 is achieved, the pressure P = 0.
I would like to know how to use WIEN2k to generate Pressure-volume (P-V) curves
for
different crystalline phases o
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