It is usually easier for pwscfers to help you if you post error messages as well.<div><br></div><div>BTW, what are the question marks (?) in cosAB... standing for?</div><div><br></div><div>-D<br><div><br clear="all">----------------------------------------------------<br>
Duy Le<br>Postdoctoral Associate<br>Department of Physics<br>University of Central Florida.<br>Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a><br>
<br><br><div class="gmail_quote">On Thu, Jul 5, 2012 at 3:17 PM, Davide Tiana <span dir="ltr"><<a href="mailto:d.tiana@bath.ac.uk" target="_blank">d.tiana@bath.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<br>
sorry if I bother you with a silly pw input. I can't figure out why<br>
this input is wrong. Comparing with similar ones everything seems to<br>
be fine.<br>
(I don't know if it is another clue but it can be open with no problem<br>
with PWgui).<br>
Thanks in advanced for any helps you can give me.<br>
<br>
where is the error in this input file?<br>
<br>
&control<br>
calculation='relax',<br>
title='zigzag',<br>
wf_collect=.true.,<br>
outdir='./',<br>
prefix='zigzag',<br>
etot_conv_thr=5.0d-4,<br>
forc_conv_thr=1.0d-3,<br>
/<br>
&system<br>
ibrav=14,<br>
A=7.0008,<br>
B=9.7164,<br>
C=16.693,<br>
cosBC=?0.073568915,<br>
cosAC=?0.163584241,<br>
cosAB=?0.046461386,<br>
nat=53,<br>
ntyp=6,<br>
tot_charge=0.0,<br>
ecutwfc=45.0,<br>
ecutrho=450.0,<br>
nosym=.false.,<br>
nosym_evc=.false.,<br>
london=.true.,<br>
london_s6=0.75,<br>
london_rcut=200,<br>
occupations='smearing',<br>
smearing='marzari-vanderbilt'<br>
degauss=0.04<br>
/<br>
&electrons<br>
electron_maxstep=80,<br>
conv_thr=1.0d-6,<br>
mixing_mode='plain',<br>
mixing_beta=0.7,<br>
mixing_ndim=8,<br>
mixing_fixed_ns=0,<br>
diagonalization='david',<br>
/<br>
&ions<br>
ion_dynamics='bfgs',<br>
ion_positions='default',<br>
phase_space='full',<br>
pot_extrapolation='atomic',<br>
wfc_extrapolation='none',<br>
remove_rigid_rot=.false.,<br>
upscale=100.d0,<br>
bfgs_ndim=1,<br>
trust_radius_max=0.8D0,<br>
trust_radius_min=1.D-3,<br>
trust_radius_ini=0.5D0,<br>
w_1=0.01D0<br>
w_2=0.5D0<br>
/<br>
ATOMIC_SPECIES<br>
H 1.007 H.pw91-rrkjus.UPF<br>
C 12.011 C.pw91-n-rrkjus.UPF<br>
N 14.007 N.pw91-n-rrkjus.UPF<br>
O 15.999 O.pw91-n-rrkjus.UPF<br>
S 32.066 S.pw91-n-rrkjus.UPF<br>
Zn 65.409 Zn.pw91-dn-rrkjus.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Zn 0.578420 0.797930 0.245020<br>
S 0.892900 0.754800 0.321720<br>
S 0.532400 0.630140 0.359300<br>
C 0.775600 0.651200 0.377600<br>
C 0.893100 0.574400 0.441400<br>
C 0.802500 0.499300 0.494300<br>
C 1.092900 0.573600 0.448400<br>
H 0.658484 0.497791 0.491135<br>
H 1.162620 0.626518 0.411599<br>
S 0.232700 0.793820 0.174940<br>
S 0.513200 0.591440 0.145020<br>
C 0.286200 0.648800 0.123000<br>
C 0.138700 0.573400 0.060200<br>
C 0.053700 0.395600 -0.051300<br>
C 0.191700 0.466400 0.008600<br>
H 0.093523 0.320982 -0.088598<br>
H 0.329520 0.440313 0.014493<br>
O 0.543300 0.972400 0.325600<br>
C 0.401000 0.972900 0.360600<br>
C 0.495200 1.200600 0.427500<br>
C 0.202400 1.072700 0.453100<br>
N 0.365000 1.076500 0.411100<br>
H 0.312744 0.887449 0.347623<br>
H 0.632077 1.173674 0.441456<br>
H 0.461004 1.259340 0.474237<br>
H 0.481812 1.253835 0.378051<br>
H 0.200577 1.162451 0.486274<br>
H 0.079775 1.057289 0.412588<br>
H 0.213205 0.995558 0.489830<br>
O 0.687700 0.922400 0.166600<br>
C 0.597200 1.022500 0.140400<br>
C 0.540300 1.212500 0.055600<br>
C 0.818000 1.065600 0.046900<br>
N 0.647900 1.095500 0.082600<br>
H 0.481877 1.044650 0.166216<br>
H 0.630783 1.296591 0.061083<br>
H 0.437698 1.228952 0.089877<br>
H 0.478294 1.192415 -0.002688<br>
H 0.918244 1.143828 0.062698<br>
H 0.781594 1.053830 -0.013740<br>
H 0.871518 0.978618 0.067224<br>
O 1.235300 0.156000 0.202600<br>
C 1.085900 0.157600 0.233400<br>
C 1.063400 0.403000 0.231000<br>
C 0.820300 0.263900 0.285800<br>
N 0.993400 0.269100 0.249500<br>
H 1.037676 0.064331 0.245752<br>
H 0.950768 0.458791 0.212031<br>
H 1.143621 0.451642 0.281051<br>
H 1.144441 0.391320 0.187189<br>
H 0.711560 0.301097 0.248624<br>
H 0.785186 0.165940 0.294816<br>
H 0.844111 0.320974 0.339219<br>
K_POINTS {automatic}<br>
4 3 7 0 0 0<br>
<br>
<br>
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</blockquote></div><br></div></div>