<div dir="ltr"><span style="font-size:12.8px">Dear all</span><br style="font-size:12.8px"><div style="font-size:12.8px"><span style="font-size:12.8px">                I could not complete my last PBE0 "scf" job containing 434 atoms (CNT+Fullerene). The job could not stop but still running without writing any more in the output file. These lines are written in  the output</span><span style="font-size:12.8px"> </span><span style="font-size:12.8px">34 </span><span style="font-size:12.8px">hours ago .I have tried it twice but I found same thing.  </span></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="font-size:12.8px"><div><span style="font-size:12.8px">    <font color="#ff0000"> EXX: now go back to refine exchange calculation</font></span></div><div><span style="font-size:12.8px"><font color="#ff0000"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff0000">     total cpu time spent up to now is    42069.2 secs</font></span></div><div><span style="font-size:12.8px"><font color="#ff0000"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff0000">     Self-consistent Calculation</font></span></div><div><span style="font-size:12.8px"><font color="#ff0000"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff0000">     iteration #  1     ecut=    30.00 Ry     beta=0.45</font></span></div><div><span style="font-size:12.8px"><font color="#ff0000">     Davidson diagonalization with overlap</font></span></div><div style="font-size:12.8px"><br></div></div><div style="font-size:12.8px"><span style="font-size:12.8px">I could not understand what's happening.I have used 24 node with 384 processors.I have alter ecut, cell length, beta values nothing happened.</span></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="font-size:12.8px"><span style="font-size:12.8px">Please suggest any idea....... </span></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="font-size:12.8px"><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><font color="#000000"><b><span style="font-family:"times new roman",serif">Narendra Nath Ghosh</span></b><span style="font-family:"times new roman",serif"></span></font></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><font color="#000000"><b><span style="font-family:"times new roman",serif">Research Associate</span></b><span style="font-family:"times new roman",serif"></span></font></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><font color="#000000"><b><span style="font-family:"times new roman",serif">University of Gour Banga</span></b><span style="font-family:"times new roman",serif"></span></font></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif"><font color="#000000">Department of Computational Physics </font></span></b></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><font color="#000000"><b><span style="font-family:"times new roman",serif">Malda-732102</span></b><span style="font-family:"times new roman",serif"></span></font></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif"><font color="#000000">India</font></span></b></p></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div></div>