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<DIV><FONT color=#000000 size=3 face=宋体>Sorry for interrupt you
and maybe I'm not that professional! Such namelists did work in my
previous calculations and developed reasonable results. What puzzled me now is
this lists can't work for </FONT>less atoms system(organic). Could you
please give me some more tips? Thank you in advance! </DIV>
<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana>2012-12-08</FONT></DIV>
<DIV align=left><FONT size=2 face=Verdana>
<HR style="WIDTH: 122px; HEIGHT: 2px" id=SignNameHR align=left SIZE=2>
</FONT></DIV>
<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana><SPAN
id=_FlashSignName>robinshy</SPAN></FONT></DIV>
<DIV><FONT size=2 face=Verdana>
<HR>
</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>发件人：</STRONG>Stefano Baroni</FONT></DIV>
<DIV><FONT size=2
face=Verdana><STRONG>发送时间：</STRONG>2012-12-08 15:43</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>主题：</STRONG>Re: [Pw_forum] from
read_namelists : error # 17</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>收件人：</STRONG>"PWSCF
Forum"<pw_forum@pwscf.org></FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>抄送：</STRONG></FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>
<P dir=ltr>I've never seen hash keys used in namelists the way you do. What are
they intended for? Regards, SB - SISSA, Trieste<BR></P>
<P dir=ltr>---<BR>Stefano Baroni - swift message sent on the go: pardon my
brevity</P>
<DIV class=gmail_quote>On Dec 8, 2012 8:00 AM, "robinshy" <<A
href="mailto:robinshy@gmail.com">robinshy@gmail.com</A>> wrote:<BR
type="attribution">
<BLOCKQUOTE
style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex"
class=gmail_quote><U></U>
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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"
target=_blank>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"
target=_blank>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>
<DIV>Robin Huang</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 face=Verdana>2012-12-08</FONT></DIV><FONT
face=Verdana>
<HR style="MIN-HEIGHT: 2px; WIDTH: 122px" align=left SIZE=2>
</FONT>
<DIV><FONT color=#c0c0c0
face=Verdana><SPAN>robinshy</SPAN></FONT></DIV><U></U></DIV><BR>_______________________________________________<BR>Pw_forum
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