I am new to QE and its tools. I am executing an SCF calculation with pw.x
of the hexagonal ZnO and I don´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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