Hello everyone,
I'm trying to reproduce the dielectric constant of alpha-alumina using PHonon. However, I'm getting values close to third of the actual dielectric constant and cannot figure out why. I also had the same issue with Columbite-(Mg), so it's not a particular problem with that material system. Here are my SCF and PH input files: &control calculation='scf', outdir='./out', prefix='alo', pseudo_dir='.', tstress=.true., tprnfor=.true., forc_conv_thr=1.0D-8, etot_conv_thr=1.0D-6, / &system ibrav=0, celldm(1)=9.69051561, nat=10, ntyp=2, ecutwfc=50, / &electrons diago_full_acc=.true., / &ions / ATOMIC_SPECIES O 15.9994 O.pbe-mt.UPF Al 26.981539 Al.pbe-mt_fhi CELL_PARAMETERS alat 0.444822702 -0.256818507 0.805845773 -0.000000000 0.513637014 0.805845773 -0.444822702 -0.256818507 0.805845773 ATOMIC_POSITIONS crystal O 0.058814216 0.749985721 0.441239527 O 0.250014279 0.558760473 0.941185784 O 0.441239527 0.058814216 0.749985721 O 0.558760473 0.941185784 0.250014279 O 0.749985721 0.441239527 0.058814216 O 0.941185784 0.250014279 0.558760473 Al 0.148217545 0.148217545 0.148217545 Al 0.351772827 0.351772827 0.351772827 Al 0.648227173 0.648227173 0.648227173 Al 0.851782455 0.851782455 0.851782455 K_POINTS automatic 16 16 16 0 0 0 PH: alo_dielectric &INPUTPH tr2_ph=1e-15, outdir='./out', prefix='alo', epsil=.true., / 0 0 0 Any help would be greatly appreciated. Mohamed Elshazly Edward S. Rogers Department of Electrical and Computer Engineering University of Toronto
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