I am new to QE and its tools. I am executing an SCF calculation with pw.x of the hexagonal ZnO and I donĀ“t know what's wrong with my input file because it don`t converge. the output said that cards /*& ions *and *upscale=10 *are ignored.
Input &control calculation = 'scf', restart_mode='from_scratch', nstep=500 prefix='ZnO', tprnfor = .true. pseudo_dir = '/scratch/humberto/pseudos', outdir='.', / &system ibrav= 4, celldm(1)= 6.2153, celldm(3)=1.6135, nat=4, ntyp= 2 ecutwfc =30.0,ecutrho=240.0, / &electrons electron_maxstep=200 mixing_mode = 'plain' mixing_beta = 0.05 / &ions upscale=10 / ATOMIC_SPECIES Zn 65.38 zn_pbe_v1.uspp.F.UPF O 15.99 o_pbe_v1.2.uspp.F.UPF ATOMIC_POSITIONS crystal Zn 0.3333 0.6667 0.0005 Zn 0.6667 0.3333 0.5005 O 0.3333 0.6667 0.3798 O 0.6667 0.3333 0.8798 K_POINTS automatic 5 5 3 0 0 0 i hope somebody can help me.
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