[Pw_forum] error two atoms overlap

[GAO Zhe]

Since your system is simple cubic, and your first and second atoms position are (0,0,0) and (-1,0,0), which are both at the vertex position of a cubic, thus the 1st and 2nd atoms at exactly same position (please think about the translation in crystal). Actually, in you input file, atom 1~4 aimed the same position.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-03-27 06:33:35,"mohamed makhyoun" <makhyoun2 at yahoo.com> wrote:

| Dear All:

By running the given input file for pw.x I get the error:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from check_atoms : error #         1
     atoms #   1 and #   2 overlap!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Although I checked the input by XCRYSDEN visualization program and nothing is wrong.
 I appreciate any help.

Best Regard

Mohamed
###################################################################

&CONTROL
                 calculation = 'scf' ,
                 prefix='cu3nbs4'
                restart_mode = 'from_scratch' ,
                  outdir = '$TMP_DIR/' ,
                  pseudo_dir = '/home/mohamed/espresso/exec/pseudo' ,
                  verbosity = 'default' ,

 /
 &SYSTEM
                           ibrav=1
                           celldm(1)= 10.397 ,
                           nat = 20,
                        ntyp = 3,
                     ecutwfc = 60. ,
                     nbnd=90,
 /
 &ELECTRONS
              conv_thr=1.0D-8 ,
 /
ATOMIC_SPECIES
   Nb  92.9064   Nb.pbe-sR-sc-us.UPF
   Cu  63.546    Cu.pbe-sR-us.UPF
    S   32.06     S.pbe-van-bm.UPF
 ATOMIC_POSITIONS crystal
Nb       0.000000000      0.000000000      0.000000000
Nb      -1.000000000      0.000000000      0.000000000
Nb       0.000000000      0.000000000     -1.000000000
Nb       1.000000000      0.000000000      0.000000000
Cu       0.500000000      0.000000000      0.000000000
Cu       0.000000000      0.000000000     -0.500000000
Cu      -0.500000000      0.000000000      0.000000000
Cu       0.000000000     -0.500000000      0.000000000
Cu       0.000000000      0.500000000      0.000000000
Cu       0.000000000      0.000000000      0.500000000
S        0.242599953      0.242599953      0.242599953
S        0.242599953     -0.242599953     -0.242599953
S       -0.242599953      0.242599953     -0.242599953
S       -0.242599953     -0.242599953      0.242599953
S       -0.757400047      0.242599953      0.242599953
S        0.242599953      0.242599953     -0.757400047
S       -0.757400047     -0.242599953     -0.242599953
S        0.757400047      0.242599953     -0.242599953
S       -0.242599953     -0.242599953     -0.757400047
S        0.757400047     -0.242599953      0.242599953
K_POINTS gamma


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