Dear All,
Is it possible to calculate the Raman and IR spectra of metallic clusters
with QE. I heard it is possible to calculate it for semiconductors, but not
for metallic.
Why QE is not able to calculate IR and Raman spectra of a metallic system.
Thanks,
Gul
--
Dr. Gul Rahman
Assistant
s not available for metals"
Thanks,
Gul
--
Dr. Gul Rahman
Tenured Associate Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
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or in routine
punch_band_2d(1):Problems with k points" problem, if I am wrong.
How to deal with these bands.dat.1, bands.dat.2 files
Thanks,
Gul
--
Dr. Gul Rahman
Tenured Associate Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://ww
.
Thanks,
Gul
--
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
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&
<
myfile.scf.in >OUT)
Thanks,
Gul
--
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
makefile_QE
Description: Binary data
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compile QE.
Also, if some one can share the parallel sys.make file.
After the compilation, I just use
mpirun -np 32 --hostfile machines ./mpi_script.sh
where mpi_script.sh file just contain the command for pw.x (./pw.x <
myfile.scf.in >OUT)
Thanks,
Gul
--
Dr. Gul Rahman
Assistant Pro
-0.0732
>> > atom 6 type 2 force =-0.06350.
>> > -0.0202
>> > atom7 type 2 force = 0.03370.
>> > -0.0058
>> > atom8 type 2 force =-0.04060.
>&g
calculations.
Thanks,
Gul
--
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
bands.ps
Description: PostScript document
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