On Mon, Dec 30, 2019 at 11:08 PM Sheikh Ziauddin Ahmed <[email protected]> wrote:
I am trying to calculate the phonon dispersion of AlSb. I am getting two > different results depending on how I am introducing the atoms in the SCF > calculation. Will the order of the atom change the symmetry of the zinc > blende AlSb? > no. See attached. PG > In the first case the input deck is: > &system > ibrav=2, nat=2, ntyp=2, > ecutwfc = 50, ecutrho = 500, > occupations='smearing', > smearing='gauss', > degauss=0.05, > celldm(1)=11.5944146, > / > &electrons > conv_thr = 1.0e-12 > mixing_beta = 0.7 > mixing_mode = 'local-TF' > / > ATOMIC_SPECIES > Al 26.98 al_lda_v1.uspp.F.UPF > Sb 121.76 sb_lda_v1.4.uspp.F.UPF > ATOMIC_POSITIONS (alat) > Al 0.0 0.0 0.0 > Sb 0.25 0.25 0.25 > K_POINTS automatic > 6 6 6 0 0 0 > > In the second case the input deck is: > &system > ibrav=2, nat=2, ntyp=2, > ecutwfc = 50, ecutrho = 500, > !occupations='smearing', > !smearing='gauss', > !degauss=0.05, > celldm(1)=11.5944146, > / > &electrons > conv_thr = 1.0e-12 > mixing_beta = 0.7 > mixing_mode = 'local-TF' > / > ATOMIC_SPECIES > Sb 121.76 sb_lda_v1.4.uspp.F.UPF > Al 26.98 al_lda_v1.uspp.F.UPF > ATOMIC_POSITIONS (alat) > Sb 0.0 0.0 0.0 > Al 0.25 0.25 0.25 > K_POINTS automatic > 6 6 6 0 0 0 > > Thanks in advance! > -- > *Sheikh Ziauddin Ahmed * > PhD Candidate > Charles L. Brown Department of Electrical and Computer Engineering > University of Virginia > Email:sza9wz*@virginia.edu* <[email protected]> > LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
AlSb.tar.gz
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