[Pw_forum] Input file for Cd6Se6

[Ruibin Liu]

Dear all,

When I tried to do a scf calculation for a Cd6Se6(NH3)6 system with this
input file:
...
  prefix='Cd6Se6_6NH3'
 /
 &system
    ibrav = 1, celldm(1) =24.0, nat= 36, ntyp= 4,
    ecutwfc = 25.0, ecutrho = 200.0
 /
 &electrons
    diagonalization='david'
    electron_maxstep = 50,
    conv_thr = 1.0e-6
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Cd 112.40   Cd.pbe-n-van.UPF
 Se 78.96    Se.pbe-van.UPF
 N  14.00674 N.pbe-van_bm.UPF
 H  1.00794  H.pbe-van_bm.UPF
ATOMIC_POSITIONS { Angstrom }
 Cd   2.335662   -0.652860   -1.245236
 Se   0.716568   -2.822854   -1.607832
 Cd  -1.744362   -1.695189   -1.236658
 Se  -2.813270    0.793267   -1.589989
 Cd  -0.604088    2.359223   -1.226735
 Se   2.084317    2.042734   -1.598912
 Cd   1.743905    1.694974    1.235198
 Se  -0.716656    2.822664    1.606488
 Cd  -2.336652    0.652370    1.243401
 Se  -2.084941   -2.043265    1.597360
 Cd   0.603464   -2.360008    1.224830
 Se   2.812401   -0.793480    1.589509
  N  -3.297002   -3.210191   -2.268159
  N   1.142941   -4.439357    2.305111
  N  -4.420213    1.256882    2.274861
  N   3.297027    3.208308    2.268243
  N   4.433771   -1.251357   -2.251640
  N  -1.142051    4.445355   -2.294325
  H  -1.974619    4.288210   -2.861996
  H  -1.316482    5.110528   -1.541044
  H  -0.336172    4.714041   -2.858666
  H  -4.254951    2.101743    2.821691
  H  -5.065279    1.424795    1.502699
  H  -4.719730    0.474392    2.856237
  H  -2.757672   -3.864131   -2.835206
  H  -3.771885   -3.679104   -1.496722
  H  -3.942383   -2.655039   -2.829719
  H   1.976965   -4.276392    2.869023
  H   0.338563   -4.702490    2.874197
  H   1.315512   -5.112052    1.558141
  H   3.938159    2.652630    2.834135
  H   3.776822    3.673792    1.497784
  H   2.757064    3.865287    2.831160
  H   4.739488   -0.467945   -2.828494
  H   5.065281   -1.414646   -1.467255
  H   4.283188   -2.097776   -2.800224

K_POINTS Gamma

qe told me there is 'illegal instruction'. What is the problem? How to fix
it?


Thanks,
Ruibin
Graduate student
Department of Chemistry
Duke University
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