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<DIV><FONT face="B Lotus" size=4>Dear Gabriele,</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>It stops after first scf calculation and
declaring Total force, and afterward the ATOMIC_POSITIONS:</FONT></DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>...</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>...</FONT></DIV>
<DIV><FONT face="B Lotus" size=4> convergence has been
achieved in 23 iterations</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> Forces acting on atoms
(Ry/au):</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> atom 1
type 1 force =
0.00000000 0.00000000
0.00536688<BR> atom 2 type
1 force = 0.00000000
0.00000000 0.00357281<BR>
atom 3 type 1 force =
0.00000000 0.00000000
-0.00247112<BR> atom 4 type
1 force = 0.00000000
0.00000000 0.00167422<BR>
atom 5 type 1 force =
0.00000000 0.00000000
0.00068009<BR> atom 6 type
1 force = 0.00000000
0.00000000 -0.00068009<BR> atom
7 type 1 force =
0.00000000 0.00000000
-0.00167422<BR> atom 8 type
1 force = 0.00000000
0.00000000 0.00247112<BR>
atom 9 type 1 force =
0.00000000 0.00000000
-0.00357281<BR> atom 10 type 1
force = 0.00000000
0.00000000 -0.00536688</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> Total force
= 0.008549 Total SCF correction
= 0.000304</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> BFGS Geometry
Optimization</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> number of scf
cycles = 1<BR> number of
bfgs steps = 0</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> energy
new
= -41.8258632643 Ry</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="B Lotus" size=4> new trust
radius
= 0.2000000000
bohr<BR> new
conv_thr
= 0.0000001000 Ry</FONT></DIV>
<DIV> </DIV><FONT face="B Lotus" size=4>
<DIV><BR>ATOMIC_POSITIONS (angstrom)<BR>Al
0.000000000 0.000000000 0.000000000
0 0 0<BR>Al
1.428355698 0.824661547 2.376728451
0 0 1<BR>Al
2.856711396 1.649323093 4.634396299
0 0 1<BR>Al
0.000000000 0.000000000 7.018212974
0 0 1<BR>Al
1.428355698 0.824661547 9.338400235
0 0 1<BR>Al
2.856711396 1.649323093 11.654055553
0 0 1<BR>Al
0.000000000 0.000000000 13.974242813
0 0 1<BR>Al
1.428355698 0.824661547 16.358059488
0 0 1<BR>Al
2.856711396 1.649323093 18.615727337
0 0 1<BR>Al
0.000000000 0.000000000 20.926010890
0 0 1</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
from checkallsym : error #
1<BR> some of the original symmetry operations not
satisfied
<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> </DIV>
<DIV> stopping
...<BR>--------------------------------------------------------------------------<BR>MPI_ABORT
was invoked on rank 0 in communicator MPI_COMM_WORLD <BR>with errorcode 0.</DIV>
<DIV> </DIV>
<DIV>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<BR>You
may or may not see output from other processes, depending on<BR>exactly when
Open MPI kills
them.<BR>--------------------------------------------------------------------------<BR>--------------------------------------------------------------------------<BR>mpirun
has exited due to process rank 0 with PID 5815 on<BR>node hpc9.ctpm.aeoi.org
exiting without calling "finalize". This may<BR>have caused other processes in
the application to be<BR>terminated by signals sent by mpirun (as reported
here).<BR>--------------------------------------------------------------------------</FONT></DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>Bests,</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>m.</FONT></DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
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