[Pw_forum] Raman and IR spectra

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

[Pw_forum] The phonon code with two fermi energies is not available for metals

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 ___ Pw_forum mailing list Pw_forum@pwscf.org http:/

[QE-users] Bug in punch_band_2d in bands.f90

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

[Pw_forum] QE_Parallel

. 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Pw_forum Digest, Vol 93, Issue 1

w_forum-requ...@pwscf.org > > You can reach the person managing the list at > pw_forum-ow...@pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > &

[Pw_forum] QE_Parallel

< 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 ___ Pw_forum mailin

[Pw_forum] QE_Parallel

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

Re: [Pw_forum] Pw_forum Digest, Vol 93, Issue 14

-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

[Pw_forum] Band_structure_plot

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 ___ Pw_forum mailing list Pw_forum