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<DIV><FONT color=#000000 size=3 face=宋体>Dear PWscf
professionals，</FONT></DIV>
<DIV><FONT color=#000000 size=3> I use this software
sometimes and feel it is a very powerful tool for structural relaxation on
many cases. But </FONT></DIV>
<DIV><FONT color=#000000 size=3>recently , when I use it as
usual to do a vc-relax, an accident mistake came out. I check 'system'
part again and again but it </FONT></DIV>
<DIV><FONT color=#000000 size=3>seems that there is an obstinate error
here. I'm not sure whether it caused by the crystal information
presenting wrongly or other</FONT></DIV>
<DIV><FONT color=#000000 size=3>reason. Can anyone give me a help! I'm so
appreciate it!</FONT></DIV>
<DIV><FONT color=#000000 size=3>error like this:</FONT></DIV>
<DIV><BR> Program PWSCF
v.4.3.1 starts on 8Dec2012 at
13:38:30<BR> <BR> This program is part of the
open-source Quantum ESPRESSO suite<BR> for quantum
simulation of materials; please
cite<BR> "P. Giannozzi et al.,
J. Phys.:Condens. Matter 21 395502
(2009);<BR> URL <A
href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</A>",<BR>
in publications or presentations arising from this work. More details
at<BR> <A
href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</A><BR> <BR>
Parallel version (MPI), running on 8
processors<BR> R & G space division: proc/pool
= 8<BR> <BR> Current dimensions
of program PWSCF are:<BR> Max number of different atomic
species (ntypx) = 10<BR> Max number of k-points (npk)
= 40000<BR> Max angular momentum in
pseudopotentials (lmaxx) = 3<BR> Waiting for
input...<BR> <BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
from read_namelists : error
# 17<BR>
reading namelist
system<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> <BR>
stopping ...<BR> </DIV>
<DIV>The input file is :</DIV>
<DIV>
<DIV>&control<BR> title='PHA',<BR>
calculation='vc-relax',<BR>
restart_mode='from_scratch',<BR> pseudo_dir =
'/home/yhuang/QE/pseudo/',<BR>
outdir='/home/yhuang/QEwork/organic/PHA/strucopt',<BR>
prefix='PHA',<BR> nstep=200,<BR>
tstress=.true.,<BR> tprnfor=.true.,<BR>
etot_conv_thr=7.5D-6,<BR>
forc_conv_thr=8.0D-4,<BR>/<BR> &system<BR> ibrav=
0,<BR> celldm(1)= 15.9871,<BR> #celldm(2)=
0.893,
#=b/a<BR> #celldm(3)=
0.650,
#=c/a<BR> #celldm(4)=
-0.952,
#=cos(ab)<BR> #celldm(5)=
0.0,
#=cos(bc)<BR> #celldm(6)=
0.0,
#=cos(ac)<BR> nat= 48 ,<BR> ntyp=
2,<BR> ecutwfc = 50.0,<BR> ecutrho=
400.0,<BR> input_dft= 'vdW-DF',<BR>
occupations= 'smearing',<BR> smearing=
'gaussian',<BR> degauss=
0.02,<BR>/<BR> &electrons<BR>
electron_maxstep=1000,<BR> conv_thr=1.D-7,<BR>
mixing_beta=0.7,<BR>/<BR> &IONS<BR>
ion_dynamics='bfgs',<BR>/<BR> &CELL<BR>cell_dynamics='bfgs',<BR>press=2.0D0,<BR>press_conv_thr=0.5D0,<BR>cell_factor=10.D0,<BR>/<BR>CELL_PARAMETERS
(alat=15.9871)<BR> 0.991
0.000 -0.134<BR> 0.000
0.728 0.000<BR> 0.000
0.000
1.119<BR>ATOMIC_SPECIES<BR> C 6.00
C.revPBE.UPF<BR> H 1.00 H.revPBE.UPF</DIV>
<DIV>ATOMIC_POSITIONS (crystal)</DIV>
<DIV>48 coordinates...</DIV>
<DIV>K_POINTS (automatic)<BR>5 7 5 0 0 0</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>
<DIV>Robin Huang</DIV></DIV></DIV>
<DIV>Department of Physics , Tongji University</DIV>
<DIV>No.1239, Siping Road, Shanghai, China</DIV>
<DIV> </DIV>
<DIV align=left><FONT color=#c0c0c0 size=2
face=Verdana>2012-12-08</FONT></DIV><FONT size=2 face=Verdana>
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</FONT>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><SPAN
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