Dear Carlos
Remember to add your affiliation in your posts, please.
Your structure is correct. Without knowing more about your run (at
least the code version) and your output, it is impossible to say much
more. However, note that an "scf" (i.e., single-point) calculation is
different from a "relax" (i.e., geometry optimization) or a "vc-relax"
(i.e., geometry + cell parameters optimization) one. In the case of
scf, all variables related to geometry or cell oprimizations, like the
&ions list, but also the nstep variable in &control list, are ignored
by the code. There is no harm in this, but the code informs you that
there are useless parts in your input. To solve the problem you might
try to raise a bit ecutwfc and ecutrho, as they may be poorly
converged. As you are a new user, you should try to perform proper
convergence tests on your pseudopotentials, and ZnO bulk can be
considered as a nice training (I started many years ago with TiO2...).
Finally, don't expect a good matching with the measuerd band gap (this
may also be a possible source of instability of your calculation). In
my hands, ZnO with PBE yields around 0.8 eV, against measured values
of 3.0~3.4 eV, due to the double strong delocalization error affecting
both the Zn 3d and O 2p bands.
HTH
Giuseppe
Quoting Carlos Rocha <[email protected]>:
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.
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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