[Pw_forum] Hello, I have some problemof QE.

[yhho]

Hello,
Because I want to calculate my molecule by cp.x, I  build the input file as espresso-4.0.3/example/example29.
But I got many error massages like this:

 from  system_checkin      : error #         1
      nelup out of range

I think that's coused by my wrong setting of nelup in input file.
But although I tried to change the value of nelup, there's still the same error when I run cp.x

The version I used QE is 4.0.3.

Here's my input file. 
Please give me some suggestions about nelup setting. Thank you very much.

&CONTROL
  calculation = 'cp',
  restart_mode = 'from_scratch',
  nstep  = 5,
  iprint = 10,
  isave  = 10,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 10.0d0,
  prefix = 'Glu43',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/'

/

&SYSTEM
  ibrav =0,
  celldm(1) = 1.0D0,
  nat =41,
  ntyp =6,
  ecutwfc = 30,
  ecutrho = 300.0,
  occupations ='smearing',
  smearing='fd',
  degauss =0.02,
  nr1b=20,nr2b=20,nr3b=20
  nspin=2,
  nelup=6,
  neldw=1,
/
&ELECTRONS
  emass = 1000.d0,
  emass_cutoff = 4.d0,
  orthogonalization = 'Gram-Schmidt',
  startingwfc = 'random',
  ampre = 0.02,
  n_inner = 8,
  tcg = .true.,
  passop=0.3,
  maxiter = 250,
  conv_thr=1.d-6
/
  ion_dynamics = 'damp',
  ion_damping = 0.,
  ion_positions = 'from_input',
  greasp=1.0,
  ion_radius(1) = 0.8d0,
  ion_temperature = 'not_controlled',
/

ATOMIC_SPECIES
C  12.01  C.pbe-van_ak.UPF
N  14.01  N.pbe-van_ak.UPF
Fe 55.85  Fe.pbe-sp-van_ak.UPF
Cl 35.45  Cl.pbe-n-van.UPF
O  16.00  O.pbe-van_ak.UPF
H  1.008  H.pbe-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Fe   4.1641719 -0.5471554 -0.5471554
Cl   4.5964120 -0.9816182 -1.5908458
C   0.0000000 0.0000000 0.0000000
C   1.2973805 0.0000000 -0.3758962
C   1.2525726 -0.0289989 1.8170181
C   2.1350316 -4.1256236 2.1865112
C   2.9221888 -3.0442425 2.4078019
C   2.8226321 -3.3447077 0.2413133
C   6.2923254 -0.8182676 2.5823989
C   5.2510634 -0.2023719 3.4131521
C   5.5088329 0.0750602 4.8865937
C   4.3333907 0.8379462 5.5071409
C   4.5779602 1.2229945 6.9527704
N   0.0000000 0.0000000 1.3847892
N   2.0542695 0.0002705 0.7687871
N   2.1102671 -4.3058679 0.8117062
N   3.3274628 -2.5693481 1.1859156
O   7.3914426 -1.1172282 3.0850061
O   6.0627468 -0.9981431 1.3551644
O   4.1575035  0.0273619 2.9063284
O   3.6274812 1.7187097 7.6151903
O   5.6844234 0.9906742 7.4543204
O   6.3046402 -3.3176420 -0.4637370
O   4.8477761 1.5314745 0.3194472
H   -0.8142000 0.0187705 1.9653079
H   1.6667575  0.0001924 -1.3801718
H   1.5611887 -0.0697114 2.8404880
H   1.6328039  -5.0405899 0.3297794
H   3.1807154 -2.6355708 3.3623162
H   2.9657556 -3.2174549 -0.8109516
H   5.5447595 -0.8771014 5.3743575
H   6.3541964 0.7303920 4.9296487
H   3.5103975 0.1546553 5.5181216
H   4.2582631 1.7576717 4.9649696
H   5.4053363 -3.2956001 -0.7980536
H   6.3150255 -3.0172862 0.4481679
H   3.9484722 1.5535164 -0.0148694
H   4.8581614 1.8318303 1.2313521
H   -0.8951512 0.0338588 -0.5859376
H   1.6443833 -4.7879056 2.8685623
H   2.8399482 1.1827425 7.4958090

CELL_PARAMETERS {cubic}
20.000 0.0000 0.0000
0.0000 20.000 0.0000
0.0000 0.0000 20.000



Best regards,
YHHo, IAMS in Taiwan


-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110504/c13e1834/attachment.htm