One quick question. Did you already optimize the structure using relax or vc-relax?
Regards Saif Department of physics, UFJF, Brazil On Wed, Nov 22, 2017 at 10:58 AM, Dhara Raval <[email protected]> wrote: > Dear all, > > my name is Dhara i'm M.Phil student from gujarat university > ,India and working with qe-6.1. I already optimized ecut and K-point for my > system ErCu. The lattice constant that i get 4.595 a.u. which is very low > compare to experimental value 6.481760 a.u. why that happaning ???? > > > my input script as under, > > > &control > calculation = 'scf' > prefix='ErCu' > pseudo_dir = '$PSEUDO_DIR/' > outdir= '$TMP_DIR/' > > / > &system > ibrav= 1 > celldm(1)= $e > nat= 2 > ntyp= 2 > ecutwfc = 370 > occupations= 'smearing' > smearing= 'Gauss' > degauss= 0.02 > > / > &electrons > > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Er 167.259 Er.pz-sp-hgh.UPF > Cu 63.55 Cu.pz-hgh.UPF > > ATOMIC_POSITIONS {crystal} > Er 0.00 0.00 0.00 > Cu 0.50 0.50 0.50 > > K_POINTS {automatic} > 12 12 12 1 1 1 > > > > please kindly reply me as soon as possible > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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