[Pw_forum] Sm2S3 calculations

[Hrachya Kyureghian]

Dear all,

I am trying to run pw.x on Sm2S3. I am getting the error message:


     from read_rho_xml : error #         1
     dimensions do not match

 at the end of my output file.

What could it be?

Here are some parts of my input file that I thought might be relevant:

ibrav = 8,
celldm(1)=7.5513, celldm(2)=1.8614, celldm(3)=3.879,
...............................................
&cell
    cell_dofree = 'xyz'
 /
ATOMIC_SPECIES
 Sm  150.36  Sm.pbe-mt_fhi.UPF
  S  32.06   S.pbe-van_bm.UPF
ATOMIC_POSITIONS (crystal)
S 0.25 0.8751 0.9324
S 0.75 0.1249 0.0676
S 0.25 0.3751 0.5676
S 0.75 0.6249 0.4324
S 0.25 0.6474 0.7186
S 0.75 0.3526 0.2814
S 0.25 0.1474 0.7814
S 0.75 0.8526 0.2186
S 0.75 0.9904 0.6087
S 0.25 0.0096 0.3913
S 0.75 0.4904 0.8913
S 0.25 0.5096 0.1087
Sm 0.25 0.6432 0.2954
Sm 0.75 0.3568 0.7046
Sm 0.25 0.1432 0.2046
Sm 0.75 0.8568 0.7954
Sm 0.25 0.2652 0.9566
Sm 0.75 0.7348 0.0434
Sm 0.25 0.7652 0.5434
Sm 0.75 0.2348 0.4566
K_POINTS (automatic)
 12 6 3 0 0 0


Please let me know if you'd like to see any other part of my input file.
Thanks a lot.

Hrach.
Electrical Engineering,
University of Nebraska - Lincoln
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