Dear Prof Peter and List,
Is there any way to find stress on the Unit cell after/before relaxation?
I read the UG but nothing is mentioned about stress there.
Regards
Bhamu
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Dear Prof. P. Blaha and wien2k users;
what the meaning of the number 6.258116 in the expression of spin
susceptibility?
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This is of course a typo. I'll correct it in the next release.
Am 23.09.2017 um 17:30 schrieb karima Physique:
Dear Prof P. Blaha and Wien2k users;
The unit of the spin susceptibility in the userguide is indicated in
(10^6 cm^3 / mol*cell) but when I calculate it I find a value of the
order
I guess it is not mentioned in the UG yet (I'll add this ...):
Unfortunately, HDLOs can only be used in a regular scf cycle without SO
A DOS (with case.qtl from lapw2) should be ok, but x qtl or optic cannot
be used with HDLOs).
Am 23.09.2017 um 18:39 schrieb Dürrschnabel, Michael:
Dear Mr.
Dear Mr. Tran, dear Wien2k users,
thanks for the hint. I tested it and it worked fine for the case that you
neglect spin-orbit coupling. However, in this particular material system
spin-orbit coupling plays an important role and should be switched on in your
calculation. If you do so and run
Dear Prof P. Blaha and Wien2k users;
The unit of the spin susceptibility in the userguide is indicated in (10^6
cm^3 / mol*cell) but when I calculate it I find a value of the order of
10-6 which seems to me that the unit is (cm^3 / mol*cell) and not (10^6
cm^3 / mol*cell).
I just want to know
My opinion is that your first struct file with a = b = 30 bohr =
15.87531 ang and c = 40 bohr = 21.16708 ang was better expect for the
bond length as Gerhard mentioned.
I would probably put the O atoms around the center in-between z = 0 and
z = 1. In other words, the first atom at:
z = 0.5
It should work, however, you must select "VAL", as the R2V files are
normalized in the same way as the clmval files, while the clmsum ("TOT")
files have a different normalization.
Am 23.09.2017 um 11:42 schrieb Ding Peng:
Dear Wien2k users,
I am runnning wien2k version 16.0 on my Linux PC
My approach. You chose some valid set of experimental knowns, e.g.
atomization energies of clusters, heats of formation, reactions using
relevant atoms. You then vary the fraction to find the best fit. The value
will only be "best" to about 0.05.
An alternative that in a few cases worked
Dear Wien2k users:
In a recently published work using Hybrid Funtional I read that the authors
have optimized the fraction of exact exchange but I did not understand how
to choose its optimal value
My question is how to optimize the fraction of exact exchange (alpha)
*.*
Dear Wien2k users,
I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu
16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my
calculations is to get electron structure factors Vg from the coulomb
potentials. I am running Cu.struct, which is the case
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