Dear Sheikh Ziauddin Ahmed,
the reordering of the atoms should not have an effect (besides the fact ths you are also swapping the coordinates of the two atoms). The biggest difference I see here is related to the smearing, which is commented in the second input.
!occupations='smearing', !smearing='gauss', !degauss=0.05,
Is this wanted ? (BTW: gaussian smearing of 0.05 Ry seems quite large to me) take care Andrea
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? 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:[email protected] LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
-- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it
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