[Wien] (no subject)

2017-02-12 Thread boudiaf khadidja 
Dear Wien2K users,Hello
whene i calculat the band structure of a half Hausleur compound, I find an
inderect gap. but the fermi level 'EF' is above the conduction band. if
this result normal?. and if this compound is a semi-conducteur?
thank's.
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[Wien] 2D optimization

2016-11-16 Thread boudiaf khadidja 
Dear wien2k user;
whene i run the 2Doptimize.job
i have this proplem:
rm : No match.
Too many ('s.
what does it means?
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[Wien] charge density

2016-11-13 Thread boudiaf khadidja 
Dear Wien2k user
I use VIETA to plot the charge density ;But I need to know a way to plot or
get the values of each range for the charge density; What can i do ?
Best regardes.
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[Wien] effective mass

2016-10-30 Thread boudiaf khadidja 
how can i do the  effective mass "m* e  m*h" calculation?, plz.
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[Wien] optimization

2016-10-07 Thread boudiaf khadidja 
clmextrapol_lapw has generated a new case.clmsum
changing TOT to FOR in case.in2c
changing TOT to FOR in case.in2_ls
changing TOT to FOR in case.in2_st
changing TOT to FOR in case.in2_sy

what does this expresion means .plz
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[Wien] alliage AB1-xCx

2016-05-17 Thread boudiaf khadidja 
Dear all, i went ti ask about alliage AB1-xCx "cubic structure",when  i do
mini-position i can't look the cubic structure in X-crysden, it means i
look just some atoms and i can't look all the number of atoms in the
crystal cell.
please help me.
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[Wien] (no subject)

2016-02-21 Thread boudiaf khadidja 
Dear Developers and users,
I am a new user of BoltzTraP, with wien2k,i need more informations
about  intrns file.

with regards,
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[Wien] (no subject)

2016-02-21 Thread boudiaf khadidja 
Dear Developers and users,
I am a new user of BoltzTraP, with wien2k, I have a problem,how we
take"chouse" the best value for ecut "cut-off energy around
Fermilevel"
With regards,
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[Wien] (no subject)

2016-02-20 Thread boudiaf khadidja 
in the BoltzTraP code, if the relaxation time taken as a constant, what it
is this constant equal?
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