[QE-users] My input dont converge

Carlos Rocha cr490001 at gmail.com
Wed May 12 01:42:33 CEST 2021


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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