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<div>Hi Jin,</div>
<div> </div>
<div>Please find the input used in my job.</div>
<div> </div>
<div>I used the following line to run neb.x.</div>
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<div>mpirun -np 2 neb.x -inp input > out (please make sure the -inp has been included.)<br>
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<div>(out is used to write the calculated result.)</div>
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<div>Good luck.</div>
<div> </div>
<div>Chenghua</div>
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<div>----------------My input file ----------------------------------</div>
<div>BEGIN<br>
BEGIN_PATH_INPUT<br>
&PATH<br>
restart_mode = 'from_scratch'<br>
string_method = 'neb',<br>
nstep_path = 20,<br>
ds = 2.D0,<br>
opt_scheme = "broyden",<br>
num_of_images = 5,<br>
k_max = 0.3D0,<br>
k_min = 0.2D0,<br>
CI_scheme = "auto",<br>
path_thr = 0.1D0,<br>
/<br>
END_PATH_INPUT<br>
BEGIN_ENGINE_INPUT<br>
BEGIN_ENGINE_INPUT<br>
&CONTROL<br>
prefix = "neb-test"<br>
outdir = "./tmp",<br>
pseudo_dir = '/short/q96/QE-potential',<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 1.D0,<br>
nat = 3,<br>
ntyp = 1,<br>
ecutwfc = 20.0D0,<br>
ecutrho = 100.0D0,<br>
occupations = "smearing",<br>
degauss = 0.03D0,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.D-6,<br>
mixing_beta = 0.3D0,<br>
/<br>
&IONS<br>
pot_extrapolation = "second_order",<br>
wfc_extrapolation = "second_order",<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00794 H-PBE.UPF<br>
BEGIN_POSITIONS<br>
FIRST_IMAGE<br>
ATOMIC_POSITIONS {bohr}<br>
H -4.5667009 0.0000000 0.000000 1 0 0<br>
H 0.0000000 0.0000000 0.000000 0 0 0<br>
H 1.5577667 0.0000000 0.000000 1 0 0<br>
INTERMEDIATE_IMAGE<br>
ATOMIC_POSITIONS {bohr}<br>
H -3.0000000000 0.0000000000 0.0000000000<br>
H 0.0000000000 0.0000000000 0.0000000000<br>
H 3.0000000000 0.0000000000 0.0000000000<br>
LAST_IMAGE<br>
ATOMIC_POSITIONS {bohr}<br>
H -1.557766 0.0000000 0.000000<br>
H 0.000000 0.0000000 0.000000<br>
H 4.566700 0.0000000 0.000000<br>
END_POSITIONS<br>
K_POINTS { gamma }<br>
CELL_PARAMETERS { cubic }<br>
12.00000 0.00000 0.00000<br>
0.00000 5.00000 0.00000<br>
0.00000 0.00000 5.00000<br>
END_ENGINE_INPUT<br>
END<br>
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<div dir="ltr"><font size="2"><strong>********************************************************************************************************</strong></font></div>
<div dir="ltr"><font size="2"><strong>Chenghua Sun</strong>, PhD<br>
ARC Centre of Excellence for Functional Nanomaterials<br>
Centre for Computational Molecular Science<br>
Australian Institute for Bioengineering and Nanotechnology,<br>
AIBN Building 75, The University of Queensland<br>
Qld 4072, Brisbane, Australia<br>
Tel (617) 33463972; Fax (617) 33463992<br>
email: <a href="mailto:c.sun1@uq.edu.au">c.sun1@uq.edu.au</a> Web: <a href="http://web.aibn.uq.edu.au/cbn" target="_blank">
http://web.aibn.uq.edu.au/cbn</a> </font></div>
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<font color="#000000" size="2" face="Tahoma"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] On Behalf Of Jin Qu [qujin1797@gmail.com]<br>
<b>Sent:</b> Saturday, 11 June 2011 1:49 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] NEB error<br>
</font><br>
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<div>Dear Chenghua,could you please tell me how did you modify your input file or script that made the program work.
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<div>Many thanks <br>
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