Hi,everyone.
In the Input describtion of PW, naming an atom as X_* is allowed. However,
as I test, if X has two letters, an error will occure as followed(take the
attachment as an example)
"Error in routine read_cards (1):
species Ni_a in ATOMIC_POSITIONS is nonexistent"
If I switch Ni to C, the error dissappear.
My question is, how can I make this work if I need to name this way?
Thanks for any suggestion.
Best wishes
--
PostDoc
Department of Physics, South University of Science and Technology of China
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&control
pseudo_dir = "~/pr/QE5/pseudo"
outdir="./",
calculation="scf",
/
&system
ibrav= 0, nat= 1, ntyp= 1,
ecutwfc = 80.0,
occupations='smearing',
degauss=0.01,
smearing='gauss'
noncolin=.ture.
nbnd=1200
constrained_magnetization='atomic'
lambda=5.0
starting_magnetization(1)=0.00817
angle1(1)=89.983408
angle2(1)=179.737908
/
&electrons
mixing_beta = 0.1
electron_maxstep=150
/
ATOMIC_SPECIES
Ni_a 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Ni_a 0.0 0.0 0.0
K_POINTS automatic
2 2 1 0 0 0
CELL_PARAMETERS angstrom
9.9673770000000008 0.0000000000000000 0.0000000000000000
-4.9836885000000004 8.6320016909999993 0.0000000000000000
0.0000000000000000 0.0000000000000000 27.0000000000000000