Dear Wien2k users
I am having a problem in running boltztrap. i have installed the code and
the test runs are also running without any problem. when i tried to run
boltztrap i got the following error
At line 132 of file m_bandstructure.F90 (unit = 48, file = 'Rumn.engre')
Fortran runtime error:
sorry as i have not posted the problem in better way,
Actually i am calculating the bandstructure of a halfmetallic heusler
alloy. instead of a semiconductor as it should be in the spin down
configuration, i am getting a band structure which is slightly above the
fermi level. The material is
Hello everyone
I am getting the minority spin band structure of a half metallic heusler
alloy with valance band maximum just touching the fermi ( shows a little
density of states at fermi). Can anybody suggest me what the problem might
be or the calculations are right?
I hope i will get the
Dear users i am not able to construct the .indmc, .indm and .inorb files
for Heusler alloys.
My system has four atoms and i want to apply U correction at first atom, i
tried to edit the template which is for two atoms accordingly for four
atoms but i failed to correctly construct these.
i got
Dear users,
i am calculating the spin density plots of some Heusler alloys. the alloys
are ferromagnetic. i successfully calculated the plot for Fe2NiAl but when
i plot it for Fe2NiGa, all the peaks are shown in negative direction. both
these alloys are having a positive spin magnetic moment. the
Dear users
I am starting to calculate electron density, i have tried for TiC and got
some good results with the help of user guide. The problem i am facing is
that i am not able to define the plane exactly and i am not able to
understand the notation. if i have to use (110) plane what
i tried to calculate it for 110 plane using xcrysden but i think 110 plane
was not really selected beacuse i got error. i request you to please send
me the file .in5 for 110 plane
thanks
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Respected Dr. Peter Blaha and other users
presently i am doing band structure calculations of rare earth
semiconductor system. i perform GGA+U+SO and i applied the U to f orbitals.
i found that the band gap of the compound is not matching the experimental
value. then i tried to apply the same
Dear users
i am calculating the band structure of a system with LDA+U and i have used
(SO) as well. when i run LDA+U with (SO) on, Valence band is touching the
fermi level and VB maximum is nearly at zero and the total gap is nice.
when i put SO off i get a gap between VB maximum and fermi level,
thanks,
i tried this and i still got the error. i think i am doing mistake
somewhere. i first run the scf spinpolarized calculation after thai i
marked switchs like so an lda+u and then edit files case.indmc. i got the
dos but i iam facing error in band structure. further i am not
understanding to
Dear wien2k users
I am trying to calculate the band structure of a system and i tried lda+u
calculation. I could not understand the procedure how to proceed for the
calculation.
i simply performed spin polarized calculations, then i copied case.indm and
case.inorb files from src_templates and
Dear wien2k users
i am facing a problem when i try to calculate the elastic constants of
spinpolarized system
i get the following error when i run ./eos.job
eos___0.0
DSTART ENDS
7.402u 0.018s 0:07.39 100.2%0+0k 0+904io 0pf+0w
LAPW0 END
LAPW1 - Error
stop error
ERROR status in eos___0.0
what about the symmetry if a supercell is created.
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Dear user of wien2k i need help as i am not able to define a structure file
for full heusler alloy X2YZ (space group 225) type structure. where x is at
(000) and (1/2,1/2,1/2, ). Y atoms at (1/4,1/4,1/4) and Z atoms occupy
(3/4,3/4,3/4) positions. when i define these positions and click to view
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