You can use the ALM option in lapw2.
In the case.alm file you will find directly the coefficients
A_lm of the wavefunctions inside the corresponding atomic spheres.
On 10/30/2014 08:43 PM, Oliver Albertini wrote:
Dear Wien2k users,
I am studying hybridization between d and s orbitals, on the sa
Hi,
this paper:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.125429
is about the F center in LiF. The mBJ band gap for LiF is good (Table II),
but Figure 3 shows that the energy position of the electron at the vacancy
is quite different with mBJ compared to the other methods. So, good
Thank you for the suggestions.
I ran this command:
Oct 31 06:51:58 PDT 2014> (x) lapw2 -up -p -alm -all .0155 .078
Oct 31 06:52:39 PDT 2014> (x) lapw2 -dn -p -alm -all .0155 .078
which gave me some case.almblmup/dn files. However, the numbering of the atoms
doesn't seem right, for instance:
g
Dear users and experts,
In order to calculate the optical properties (such as dielectric
function, refractive index, absorption etc.) for a triclinic crystal system
along the possible crystallographic directions, what are all the choices I
should specify or include in the following case.inop fi
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