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<DIV><FONT size=2 face=Arial>reza,</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Another possibility is that you have flawed memory
chip(s).</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>I trid your original (actually, changed to scf
calculation) 13 Au cluster </FONT></DIV>
<DIV><FONT size=2 face=Arial>on my machine without any</FONT><FONT size=2
face=Arial>problem.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>huiqun zhou</FONT></DIV>
<DIV><FONT size=2 face=Arial>@earth sciences, nanjing university,
china</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=rezashidpoor@gmail.com href="mailto:rezashidpoor@gmail.com">reza
shidpoor</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Wednesday, September 15, 2010 5:43
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] Re [8] : US-PP of
Au</DIV>
<DIV><BR></DIV>Dear Lorenzo<BR><BR>Thank you to reply.<BR>It is always
segmentation fault. My system is 3-atoms Au cluster.<BR>this cluster forms a
chain of atoms but the calculations never finished<BR>because of segmentation
fault. <BR clear=all><BR>Dear Gabriele<BR><BR>the work was completely don with
kinetic-energy cutoff=32.0000 Ry and charge density cutoff =
320.0000 Ry .<BR><BR><BR><I>Forces acting on atoms
(Ry/au):<BR><BR> atom 1 type
1 force = -0.00009579
-0.00009579 0.00000000<BR>
atom 2 type 1 force =
0.00013265 -0.00003686
0.00000000<BR> atom 3 type
1 force = -0.00003686
0.00013265 0.00000000<BR><BR> Total
force = 0.000237 Total SCF
correction = 0.000290<BR> SCF
correction compared to forces is too large, reduce
conv_thr<BR><BR> bfgs converged in 24 scf cycles
and 19 bfgs steps<BR> (criteria: energy <
0.10E-03, force < 0.10E-02)<BR><BR> End of BFGS
Geometry Optimization<BR><BR> Final energy
= -262.9046471560 Ry<BR>Begin final
coordinates<BR><BR>ATOMIC_POSITIONS
(angstrom)<BR>Au 1.381049485
1.381049485 0.000000000<BR>Au
3.868137287 -1.139186772
0.000000000<BR>Au -1.139186772
3.868137287 0.000000000<BR>End final
coordinates</I><BR><BR><BR>Best wishes.<BR>Reza.Shidpour<BR>Institute for
Nanoscienec and Nanotechnology,<BR>SUT<BR>
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