[Pw_forum] Choice of irreducible representations with ph.x

[Cristian Degli Esposti Boschi]

Here follows the input file for the preliminary scf calculation
done using pw.x:

Thanks, Cristian

---

&CONTROL
   calculation  = "scf",
   prefix       = "CoM",
   pseudo_dir   = "/scratch/userinfm/cne0fm4a/pseudo/",
   outdir       = "/scratch/userinfm/cne0fm4a/CoM/results/",
   verbosity    = "high",
/
&SYSTEM
   ibrav     = 0,
   celldm(1) = 1.8897261D0,
   nat       = 48,
   ntyp      = 5,
   ecutwfc   = 100.D0,
   ecutrho   = 400.D0,
   nbnd      = 100,
/
&ELECTRONS
   electron_maxstep = 500,
   conv_thr    = 1.D-6,
   mixing_beta = 0.7D0,
   diagonalization = "david",
/
CELL_PARAMETERS cubic
20.0  0.0  0.0
  0.0 20.0  0.0
  0.0  0.0  15.0
ATOMIC_SPECIES
H   1.00794 H.pbe-van_ak.UPF
C  12.011   C.pbe-van_ak.UPF
N  14.007   N.pbe-van_ak.UPF
O  15.999   O.pbe-van_ak.UPF
Fe 55.845   Fe.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Fe       0.000000000   0.000000000   0.000000000 0 0 0
N       -2.015936221   0.000000000   0.038768204
N       -0.000013925  -2.014702715   0.046905328
N        2.017269908   0.000000000   0.040458155
N       -0.000013925   2.014652715   0.046905328
C       -2.847040814   1.101001374   0.021528526
C       -2.847040814  -1.101001374   0.021528526
C       -1.099901325  -2.845127136   0.035557609
C        1.099672879  -2.845475866   0.033358015
C        2.848427407  -1.101716959   0.018059959
C        2.848427407   1.101716959   0.018059959
C        1.099672879   2.845475866   0.033358015
C       -1.099901325   2.845127136   0.035557609
C       -2.424089030   2.424582315   0.023330214
C       -2.424089030  -2.424582315   0.023330214
C        2.424273228  -2.425359652   0.019740116
C        2.424273228   2.425359652   0.019740116
C       -4.226164834   0.682755749   0.013419289
C       -4.226164834  -0.682755749   0.013419289
C       -0.682749799  -4.225087959   0.031048576
C        0.682057949  -4.225434105   0.029188709
C        4.226987371  -0.683186680   0.002120738
C        4.226987371   0.683186680   0.002120738
C        0.682057949   4.225434105   0.029188709
C       -0.682749799   4.225087959   0.031048576
H       -3.194929270   3.196716641   0.005583502
H       -3.194929270  -3.196716641   0.005583502
H        3.194370362  -3.198147171  -0.001036024
H        3.194370362   3.198147171  -0.001036024
H       -5.076004919   1.361487055   0.008732438
H       -5.076004919  -1.361487055   0.008732438
H       -1.361920855  -5.074396365   0.029488844
H        1.360598646  -5.075191580   0.024602540
H        5.077216872  -1.361288276  -0.011051138
H        5.077216872   1.361288276  -0.011051138
H        1.360598646   5.075191580   0.024602540
H       -1.361920855   5.074396365   0.029488844
N       -0.005537284   0.000000000   2.101372675
C        1.071489062   0.000000000   2.880387333
C       -1.100816954   0.000000000   2.946533090
N        0.704089722   0.000000000   4.188705635
C       -0.674259140   0.000000000   4.251114030
C       -0.006438108   0.000000000  -1.731247148
O       -0.017672814   0.000000000  -2.897017310
H       -2.113804696   0.000000000   2.562350854
H        2.100245178   0.000000000   2.539608359
H        1.339496592   0.000000000   4.980002249
H       -1.211591117   0.000000000   5.192219697
K_POINTS
1
0.0 0.0 0.0 1.0


-- 
___________________________________________________
Cristian Degli Esposti Boschi
CNR, CNISM, Unita' di Ricerca di Bologna, c/o
Dipartimento di Fisica, Universita' di Bologna
viale Berti-Pichat, 6/2, 40127, Bologna, Italia
tel. ++39 051 2095114   fax ++39 051 2095113
e-mail: cristian.degliesposti -AT- unibo.it
web:    http://www.df.unibo.it/fismat/theory
___________________________________________________