<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=big5">
<META content="MSHTML 6.00.2900.3698" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT size=2>Hello,</FONT></DIV>
<DIV><FONT size=2>Because I want to calculate my molecule by cp.x, I
build the input file as espresso-4.0.3/example/example29.</FONT></DIV>
<DIV><FONT size=2>But I got many error massages like this:</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT color=#ff0000 size=2> from
system_checkin : error
#
1<BR> nelup out of range<BR></FONT></DIV>
<DIV><FONT size=2>I think that's coused by my wrong setting of
nelup in input file.</FONT></DIV>
<DIV><FONT size=2>But although I tried to change the value of nelup, there's
still the same error when I run cp.x</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>The version I used QE is 4.0.3.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Here's my input file. </FONT></DIV>
<DIV><FONT size=2>Please give me some suggestions about nelup setting. Thank you
very much.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT color=#0000ff size=2>&CONTROL<BR> calculation =
'cp',<BR> restart_mode = 'from_scratch',<BR> nstep =
5,<BR> iprint = 10,<BR> isave = 10,<BR> tstress =
.TRUE.,<BR> tprnfor = .TRUE.,<BR> dt =
10.0d0,<BR> prefix = 'Glu43',<BR> pseudo_dir =
'$PSEUDO_DIR/',<BR> outdir='$TMP_DIR/'</FONT></DIV>
<DIV><FONT color=#0000ff></FONT> </DIV>
<DIV><FONT color=#0000ff size=2>/</FONT></DIV>
<DIV><FONT color=#0000ff></FONT> </DIV>
<DIV><FONT color=#0000ff size=2>&SYSTEM<BR> ibrav =0,<BR>
celldm(1) = 1.0D0,<BR> nat =41,<BR> ntyp =6,<BR> ecutwfc =
30,<BR> ecutrho = 300.0,<BR> occupations ='smearing',<BR>
smearing='fd',<BR> degauss =0.02,<BR>
nr1b=20,nr2b=20,nr3b=20<BR> nspin=2,<BR> nelup=6,<BR>
neldw=1,<BR>/<BR>&ELECTRONS<BR> emass = 1000.d0,<BR>
emass_cutoff = 4.d0,<BR> orthogonalization = 'Gram-Schmidt',<BR>
startingwfc = 'random',<BR> ampre = 0.02,<BR> n_inner = 8,<BR>
tcg = .true.,<BR> passop=0.3,<BR> maxiter = 250,<BR>
conv_thr=1.d-6<BR>/<BR> ion_dynamics = 'damp',<BR> ion_damping =
0.,<BR> ion_positions = 'from_input',<BR> greasp=1.0,<BR>
ion_radius(1) = 0.8d0,<BR> ion_temperature =
'not_controlled',<BR>/</FONT></DIV>
<DIV><FONT color=#0000ff></FONT> </DIV>
<DIV><FONT color=#0000ff size=2>ATOMIC_SPECIES<BR>C 12.01
C.pbe-van_ak.UPF<BR>N 14.01 N.pbe-van_ak.UPF<BR>Fe 55.85
Fe.pbe-sp-van_ak.UPF<BR>Cl 35.45 Cl.pbe-n-van.UPF<BR>O 16.00
O.pbe-van_ak.UPF<BR>H 1.008 H.pbe-van_ak.UPF<BR>ATOMIC_POSITIONS
(crystal)<BR>Fe 4.1641719 -0.5471554 -0.5471554<BR>Cl
4.5964120 -0.9816182 -1.5908458<BR>C 0.0000000 0.0000000
0.0000000<BR>C 1.2973805 0.0000000 -0.3758962<BR>C
1.2525726 -0.0289989 1.8170181<BR>C 2.1350316 -4.1256236
2.1865112<BR>C 2.9221888 -3.0442425 2.4078019<BR>C
2.8226321 -3.3447077 0.2413133<BR>C 6.2923254 -0.8182676
2.5823989<BR>C 5.2510634 -0.2023719 3.4131521<BR>C
5.5088329 0.0750602 4.8865937<BR>C 4.3333907 0.8379462
5.5071409<BR>C 4.5779602 1.2229945 6.9527704<BR>N
0.0000000 0.0000000 1.3847892<BR>N 2.0542695 0.0002705
0.7687871<BR>N 2.1102671 -4.3058679 0.8117062<BR>N
3.3274628 -2.5693481 1.1859156<BR>O 7.3914426 -1.1172282
3.0850061<BR>O 6.0627468 -0.9981431 1.3551644<BR>O
4.1575035 0.0273619 2.9063284<BR>O 3.6274812 1.7187097
7.6151903<BR>O 5.6844234 0.9906742 7.4543204<BR>O
6.3046402 -3.3176420 -0.4637370<BR>O 4.8477761 1.5314745
0.3194472<BR>H -0.8142000 0.0187705 1.9653079<BR>H
1.6667575 0.0001924 -1.3801718<BR>H 1.5611887 -0.0697114
2.8404880<BR>H 1.6328039 -5.0405899 0.3297794<BR>H
3.1807154 -2.6355708 3.3623162<BR>H 2.9657556 -3.2174549
-0.8109516<BR>H 5.5447595 -0.8771014 5.3743575<BR>H
6.3541964 0.7303920 4.9296487<BR>H 3.5103975 0.1546553
5.5181216<BR>H 4.2582631 1.7576717 4.9649696<BR>H
5.4053363 -3.2956001 -0.7980536<BR>H 6.3150255 -3.0172862
0.4481679<BR>H 3.9484722 1.5535164 -0.0148694<BR>H
4.8581614 1.8318303 1.2313521<BR>H -0.8951512 0.0338588
-0.5859376<BR>H 1.6443833 -4.7879056 2.8685623<BR>H
2.8399482 1.1827425 7.4958090</FONT></DIV>
<DIV><FONT color=#0000ff></FONT> </DIV>
<DIV><FONT color=#0000ff size=2>CELL_PARAMETERS {cubic}<BR>20.000 0.0000
0.0000<BR>0.0000 20.000 0.0000<BR>0.0000 0.0000 20.000<BR></FONT></DIV>
<DIV><FONT color=#0000ff size=2> </DIV></FONT>
<DIV><FONT color=#0000ff size=2></FONT> </DIV>
<DIV><FONT color=#0000ff size=2><FONT color=#000000>Best
regards,</FONT></FONT></DIV>
<DIV><FONT color=#0000ff size=2><FONT color=#000000>YHHo, IAMS in
Taiwan</FONT></FONT></DIV>
<DIV><FONT color=#0000ff size=2><FONT color=#000000></FONT></FONT> </DIV>
<DIV><FONT color=#0000ff size=2><FONT color=#000000></FONT></FONT> </DIV>
<DIV><FONT color=#0000ff size=2><FONT
color=#000000></FONT> </DIV></FONT></BODY></HTML>