[QE-users] Fourier Interpolation of Phonon Bandstructure

in this regard would be appreciated. Thank You, Ankit Sharma University at Buffalo ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo

[QE-users] Unable to calculate correct Point group and Character Table

' variable in the symm_base.f90 file, but I still do not see the correct point group. Attached is the cif file and the pwscf input file. Thank you for the help. Ankit Sharma University at Buffalo aGa2O3_conventional.scf.in Description: Binary data alpha_ga2o3_conventional_cif.cif Description: Binary

Re: [QE-users] Crystallographic group determination

Oxide, it appears to be triclinic and hence the P1 symmetry. Thank You, Ankit Sharma University at Buffalo <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=ema

[QE-users] Crystallographic group determination

and the primitive unit cells and the input and output files for the fake run to determine the symmetry. Thank You, Ankit Sharma University at Buffalo Ga2O3_conventional.cif Description: Binary data Ga2O3_mp-886_primitive.cif Description: Binary data Ga2O3.scf.in Description: Binary data

Re: [QE-users] Symmetry Operations in Reciprocal Space

trying to manually reduce the k point grid into the irreducible set of k points using the symmetry Operations that is printed in the output of the scf calculation? Can some suggest me what is it that I am doing wrong? Thank You, Ankit Sharma On Thu, Mar 21, 2019, 13:04 Ankit Sharma wrote: > Th

Re: [QE-users] Symmetry Operations in Reciprocal Space

Thank you sir, I was able to figure it out. Thank you for all the help. Thanks Ankit Sharma University at Buffalo On Thu, Mar 21, 2019, 08:04 Ankit Sharma wrote: > Hi, > I am sorry for the sloppiness. > I generated a list of k points setting nosym and noinv to TRUE in scf >

Re: [QE-users] Symmetry Operations in Reciprocal Space

of points obtained don't match. I get more points than that generated by QE with full symmetry consideration. Am I conceptually wrong? Thanks Ankit Sharma University at Buffalo On Wed, Mar 20, 2019, 22:53 Ankit Sharma wrote: > Hi, > This question might be trivial; I have a set of k points sp

[QE-users] Symmetry Operations in Reciprocal Space

. Any help would be appreciated. Thank You, Ankit Sharma University at Buffalo ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Parallelizing SCF Calculation

persists. I have access to 8 nodes with 32 cores each and upto 512GB memory on each node and 6TB storage. I want to know what is the best strategy to parallelize the SCF calculation because till now I parallelize using npool (k point parallelization). Thank You, Ankit Sharma University at Buffalo