Hi all,<br>
Here my NEB stops with a message in .error file:<br>
<br>
########################################################################################################################<br>
# FROM IOTK LIBRARY, VERSION 1.1.0development<br>
# UNRECOVERABLE ERROR (ierr=2)<br>
# ERROR IN: iotk_scan_tag (iotk_scan.spp:420)<br>
# CVS Revision: 1.7 <br>
# <br>
iostat=-1<br>
# ERROR IN: iotk_scan (iotk_scan.spp:710)<br>
# CVS Revision: 1.7 <br>
# ERROR IN: iotk_scan_end (iotk_scan.spp:211)<br>
# CVS Revision: 1.7 <br>
# foundl<br>
########################################################################################################################<br>
-----------------------------------------------------------------------------<br>
One of the processes started by mpirun has exited with a nonzero exit<br>
code. This typically indicates that the process finished in error.<br>
If your process did not finish in error, be sure to include a "return<br>
0" or "exit(0)" in your C code before exiting the application.<br>
<br>
PID 15498 failed on node n0 (<a href="http://127.0.0.1">127.0.0.1</a>) with exit status 1.<br>
-----------------------------------------------------------------------------<br clear="all"><br>
<br>
<br>
Output file is:<br>
Program PWSCF v.4.0.1 starts ...<br>
Today is 25Jul2008 at 17:11:24 <br>
<br>
Parallel version (MPI)<br>
<br>
Number of processors in use: 2<br>
K-points division: npool = 2<br>
<br>
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<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>
<br>
reading file 'hd_asym.path'<br>
<br>
<br>
calculation
= neb<br>
restart_mode
= restart<br>
opt_scheme
= quick-min<br>
num_of_images
= 7<br>
nstep
= 50<br>
CI_scheme
= no-CI<br>
first_last_opt
= F<br>
coarse-grained phase-space = F<br>
use_freezing
= F<br>
ds
= 1.0000 a.u.<br>
k_max
= 0.2000 a.u.<br>
k_min
= 0.1000 a.u.<br>
suggested
k_max
= 0.6169 a.u.<br>
suggested
k_min
= 0.3084 a.u.<br>
path_thr
= 0.0500 eV / A<br>
<br>
------------------------------ iteration 2 ------------------------------<br>
<br>
tcpu = 0.1 self-consistency for image 2<br>
<br>
*** END-OF-RUN ***<br>
<br>-- <br>Yours sincerely,<br><br>Jibiao Li<br><br>State Key Lab of Corrosion and Protection (SKLCP)<br>Institute of Metal Research (IMR)<br>Chinese Academy of Sciences (CAS), China<br>Phone: 024-23971339<br>Email: <a href="mailto:jibiaoli@gmail.com">jibiaoli@gmail.com</a>