<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 class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<u></u>
<div style="LINE-HEIGHT:1.3;BORDER-RIGHT-WIDTH:0px;MARGIN:12px;BORDER-TOP-WIDTH:0px;BORDER-BOTTOM-WIDTH:0px;BORDER-LEFT-WIDTH:0px" marginheight="0" marginwidth="0"><u></u>
<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>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" face="Verdana">2012-12-08</font></div><font face="Verdana">
<hr style="WIDTH:122px;min-height:2px" align="left" size="2">
</font>
<div><font color="#c0c0c0" face="Verdana"><span>robinshy</span></font></div><u></u></div><br>_______________________________________________<br>
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