[Pw_forum] question on the naming method of atomic species.

Pang Rui pang.r at sustc.edu.cn
Sun Aug 3 16:15:14 CEST 2014


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
-------------- next part --------------
 &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


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