[QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)

Haider Abbas haiderabbasphy at gmail.com
Thu Mar 14 04:49:34 CET 2019


Dear all,
Running quantum espresso with the input coordinates given below shows the
error

Error in routine  card_atomic_species (5010):
     cannot read atomic specie from: ATOMIC_POSITIONS  angstrom


the input co-ordinates are

ATOMIC_POSITIONS  angstrom
C  -6.80713   -2.83382  -0.00000
C  -6.80703    -1.41624  0.00000
C   -6.80703    1.41540  0.00000
C   -6.80713    2.83295  0.00000
C   -5.58723   -3.54038  -0.00000
C   -4.36717   -2.83382  -0.00000
C   -4.36698   -1.41624  0.00000
C    -5.58703   -0.70905  0.00000
C   -5.58703    0.70821  -0.00000
C   -4.36698    1.41540  0.00000
C   -4.36717    2.83295  0.00000
C   -5.58723    3.53945  0.00000
C   -3.14706   -4.96028  0.00000
C   -3.14718   -3.54038  -0.00000
C   -3.14718    3.53945 0.00000
C   -3.14706    4.95935  -0.00000
C   -1.92708   -5.66473  0.00000
C   -1.92718   -2.83382  -0.00000.
.
..........

could you please help me to overcome this problem.

regards

Haider Abbas
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