[Wien] ordered or disordered alloy

[Sahra Sahraii]

Dear WIEN2k experts 



What's the difference between ordered and disordered alloys?
Is it necessary to construct the supercell for disordered alloys?If yes, what's 
the reason?
Best Regards


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[Wien] thin film structure

[Sahra Sahraii]

Dear wien2k users,
In order to investigate the surface of compounds with zinc- blend structure, I 
want to construct a thin film of these compounds.I don't have any information 
about constructing thin films of these kinds of materials such as GaAs, InP and 
so on.Could you please tell me how I can construct a thin film  by starting 
from the zinc- blende structure?
BestSahraii

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[Wien] installing mpich and fftw before installing wien2k

[Sahra Sahraii]

Dear Wien2k users
I just want to know why  fftw and mpich should be installed before installing 
wien2k12.Are they necessary for doing the calculation parallel?  should I 
install Mpich and Fftw according to this fact that I want to do the calculation 
in a single core?Best RegardsSahraii

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[Wien] installing two versions of wi2n2k together

[Sahra Sahraii]

Dear Wien2k usersI have alraedy installed the wien2k 11 on my computer, As I 
want to have two versions of wien2k together I am trying to install wien2k12 
too.I have installed wien12 but I can't do any calculation with it.
I don't know what is the problem?
Could you please help me to solve my problem? Bestsahraii
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[Wien] wien2wannier and wannier90

[Sahra Sahraii]

 

 Dear wien2k users,
I am running my calculation with wien 17, I just want to know if wien2wannier 
and also wannier 90 are implemented in wien2k17 or they should be downloaded 
and installed separately?

BestSahraii



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[Wien] init_w2w

[Sahra Sahraii]

Dear wien2kusers I'musing wien2k17 in order to obtain maximallylocalized 
Wannier functions .
In order to do the calculation , I used the command init_w2w, this takes some 
steps and then stop with the message:
"   findbands -so  -all [-2 1]  (21:41:11) 
/usr/local/codes/wien17/x_lapw: No match.
what is this message related to?
looking forward to hearing from youBestSahraii



Thank you in advanceBest regards
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[Wien] wien2wannier with SOC but without sp

[Sahra Sahraii]

Dear wien2k users and developer
I have a question regarding to wien2wannier with soc, but without sp. 
I found the  work flow in Wien2wannier user guide  for spin-orbit coupling :
$ prepare_w2wdir W
$ init_w2w -up
...
> findbands -so -all -1 1 (13:30:56)
> write_inwf -f W (13:31:01)
...
> minimal and maximal band indices [Nmin Nmax]? 41 46
> next proj. (6 to go; Ctrl-D if done)? 1:dt2g
added 3 projections: 2:dxy,dxz,dyz
> next proj. (3 to go; Ctrl-D if done)? 1:dt2g
added 3 projections: 2:dxy,dxz,dyz

--> 6 bands, 6 initial projections
...
$ x lapw1; x lapwso
$ x w2w -so -up; w2w -so -dn
$ x wannier90 -so I wonder that for considering spin orbit coupling I also 
should consider spin up and down.Is it necessary to add up and dn in the above 
commands.
I also wants to know  if   I should do a converged  so Wien2k calculation  
before running wien2wannier  or I  should do a non so calculation? 
Thank you in advanceBestSahraii







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[Wien] Is spaghetti_ene file necessary in order to do a wien2wannier calculation?

[Sahra Sahraii]

Dear wien2k developers and users,
I am doing wien2wannier calculations. I just want to know which kind of wien2k 
calculation should be done as the starting point of wien2wannier run.whenever I 
do a band calculation at the first, I will get a subdir_band.dat file  at the 
end and I can compare the band from wien2wannier and the one derived from 
wien2k calculation.


whenever I do not  do a band calculation (just do a scf calculation) I wont get 
subdir_band.dat at the end. Does wien2wannier need the subdir.spaghetti_ene  
and also subdir.klist_band  files in order to build the subdir _band.dat file?
Best RegardsSahraii
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[Wien] (no subject)

[Sahra Sahraii]

Hello WIEN2k experts
I want
to study the optical properties of Al As1-x Px  (x=0,0.25,0.5,0.75, 1) but  I 
have some problems for doing this job .Would
you mind please helping me about these problems?
1-   Should I
consider a denser mesh for ordinary  compound
(AlP) than alloy (Al As0.75P0.25)?
 
2-  I have generated the structure files for  x=0,0.25,0.75 and 1 with no 
problem but I
have faced problem withthe compositions x= 0.5. during the initializing for 
x=0.5  the structure file from FCC structure will be
changed in to tetragonal structure? Is it true ?  in some articles a 
chalcopyrite structure is
considered for this composition? Why?
Best
regardsSahara Sahraii___
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[Wien] mbjlda approximation and experimental lattice constant

[Sahra Sahraii]

Dear WIEN2k experts
I want to use the mbjlda approximation to obtain the band
structure of a semiconductor compound, but I don’t know how I can choose the
lattice constant. when I studied some articles about this compound, I found
that the experimental lattice constant is chosen when the mbjlda approximation
is used, Is it a force ( using the experimental lattice constant during the
mbjlda approximation) or I can obtain the optimized lattice constant and then
calculate the band structure using this lattice constant?


Best Regards


 sahra sahraii
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[Wien] Fw: mbjlda and optical property

[Sahra Sahraii]

--

Dear WIEN2k experts 


Can the mbjlda approximation be used for calculating the
optical properties?Best regards___
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[Wien] Error bar

[Sahra Sahraii]

Dear wien2kusers
 
I'm learning wien2k for calculating electronic property, I wan to know what's 
the error bar for calculating Energy in the wien2k code?
Thank you in advance
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[Wien] band structure in semiconductors

[Sahra Sahraii]

Dear wien2k users
I'm calculating electronic band structure of some narrow band gap 
semiconductors, according to these calculations the top of the valance band 
locates a bit above the Fermi level , the top of the valance band crosses the 
fermi level, what does it mean? why in these compounds that they are 
semiconductors, the Fermi level is crossed by the valance band.  Best 
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[Wien] mbj and so

[Sahra Sahraii]

Dear WIEN2k users
I am running wien2k_12, I am trying ?So calculation first time using InSb 
crystal .
I face ?some problems when I want to
perform the so calculations :
1- I don,t know how should I edit the Insb. inso for
the system that is not a spinpolarized system.
WFFIL
?4? 1? 0? llmax,ipr,kpot 
?-10.?? 1.5?? emin,emax (output energy window)
?? 0.? 0.? 1. direction of
magnetization (lattice vectors)
?NX?? number of atoms for
which RLO is added
?NX1?? -4.97? 0.0005? atom number,e-lo,de
(case.in1), repeat NX times
?0 0 0 0 0??? number of atoms for which
SO is switch off; atoms
?
???
 ?? for
InSb crystal in line 4,5 and 6. ?What are the direction of magnetization, NX
and NX1 ?
?
?
2- I want to calculate the band gap of this compound using modified 
Beck-Johnson potential (mbj) , so I ?want to perform mbj calculations with so, 
but I do not know how should I do that, for performing? the calculations of 
band gap using mbj potential I ?use the following steps:
1-? Running regular initialization and scf 
2-? Creating. Inm_vresp
3-? Editing InSb. In0 and setting ?R2V option.
4-? Running ?one more scf cycle .
5-? Savinge the calculation.
6-? Editing theInSb.in0 and changing the functional to option indxc=28
7-? Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr 
to 50.
8-? Running another scf cycle.
?On the other hand for
doing so calculations, after generating the structure file and initializing, I
run a scf cycle with SO option, but I don,t know ?what should I do when I want 
to run a scf
cycle with so option and mbj potential.
best regards
sahraii
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[Wien] the difference between Zinc blende and Sphalerite structure

[Sahra Sahraii]

Dear
WIEN2k users
?I want to study the InSb and GaSb
compounds, InSb has zinc blende structure but GaSb has Sphalerite structure, I 
have made the zinc blende
structure with two positions (000) and (1/4,1/4.1/4) with a fcc structure, but
I don?t know how can I make the Sphalerite structure, Is this structure the same
as the zinc blende structure, if they are ?same why don?t they have the same 
name?.
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[Wien] supercell or unitcell

[Sahra Sahraii]

I want to make the structure file of
alloy GaPxAs1-x ( x=0, 0.25, .05, 0.75,1). GaAs has
zinc-blende structure?and this alloy (GaPxAs1-x )
can be made with setting P atoms in the sites of As atoms. I have a main
question : should I make a supercell for these alloys or not, corresponding to 
the
values of x( 0, 0.25, .05, 0.75,1).
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[Wien] mbjgga and mbjlda

[Sahra Sahraii]

--
Subject: mbjgga and mbjlda
 

Dear
WIEN2k users


what is the difference between the MBJGGA and MBJLDA approximation ?
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