The commented lines are not wanted. On Mon, Dec 30, 2019 at 5:34 PM Andrea Ferretti <[email protected]> wrote:
> > 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 > _______________________________________________ > 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 -- *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
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