Dear all,
nowadays I am facing for the first time with the calculation of the
band dispersion relative to a defect center in a slab (in
particular, I am calculating a Si slab with all the Si atoms passivated
with 2 H but one (the defect indeed))
So I explicit in my input to write bands
WriteBands true
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.000 0.000 0.000 \Gamma
20 0.500 0.000 0.000 X
20 0.5 0.5 0.0 M
20 0.000 0.000 0.000 \Gamma
%endblock BandLines
and also the wavefunctions with the coefficients
WriteWaveFunctions .true.
WaveFuncKPointsScale ReciprocalLatticeVectors
%block WaveFuncKPoints
0.000 0.000 0.000 # Gamma Wavefunc
0.500 0.000 0.000 #X
0.5 0.5 0.0 # M
%endblock WaveFuncKPoints
I get the output with the following format
writewave: Wave Functions Coefficients
Number of k-points = 3
Number of Spins = 1
Number of basis orbs = 2542
**********************************************************************
*
k-point = 1 0.000000 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 2542
Wavefunction = 1
Energy (eV) = -15.818138
----------------------------------------------------------------------
-
Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi)
1 Si 1 1 3s ********** 0.000000
.....
.....
.....
26 Si 334 9 3dxy 0.000003 0.000000
26 Si 335 10 3dyz 0.000015 0.000000
26 Si 336 11 3dz2 -0.000020 0.000000
26 Si 337 12 3dxz 0.000007 0.000000
26 Si 338 13 3dx2-y2 0.000051 0.000000
.....
....
similarly for the 3 k-points and ~ 2542 wfs (!)......
Then i compile the postprocessing utility readwf.f
and I create the input file containing (as requested by the readwf.f
format)
> silicon.WFS.out
> silicon.wfs.dat
> 0.001
Now I execute the script, and I get the message to increase Nkmax
nkmax too small; increase it to 1769173605
I do it. I recompile the readwf.f and I get that with the new value of
nkmax the process is "Killed"
differently I also got the message
"STOP error in index of k-point statement executed"
Have you got any idea?
If not possible to use readwf.f, can I deduce the dispersion from the
coefficients present in the output?
(I was thinking indeed to consider the energies corresponding to my Si
defect (154th atom) with the larger values of the coefficients and
evaluate them at each kpoint (G,X, and M). Is it correct?? And in case,
which coefficient must I take into account, the Re(psi)?, Is this the
right procedure?)
Any hint is more than appreciated!
My very best,
Giacomo
--
* * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Ph.D. *
* Dipartimento di Chimica e Istituto di *
* Scienze e Tecnologie Molecolari ISTM-CNR *
* Universita' degli Studi di Perugia *
* Via Elce di Sotto 8 06123 Perugia Italia *
* Tel: +39 075-5855618 Fax: +39 075-5855606 *
* E-mail: giac_at_thch.unipg.it *
* * * * * * * * * * * * * * * * * * * * * * * * *
"Oltre le illusioni di Timbuctu'
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Questa strada zitta che vola via come una farfalla,
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(Paolo Conte, "Hemingway")
