
<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=2><FONT face="Courier New"><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<BR><SPAN style="mso-spacerun: yes">                       </SPAN>ibrav = 4,<BR><SPAN style="mso-spacerun: yes">                   </SPAN>celldm(1) = 32,<BR><SPAN style="mso-spacerun: yes">                   </SPAN>celldm(3) = 0.251568464,<BR><SPAN style="mso-spacerun:

 yes">                         </SPAN>nat = 80,<BR><SPAN style="mso-spacerun: yes">  </SPAN><SPAN style="mso-spacerun: yes">                      </SPAN>ntyp = 2,<BR><SPAN style="mso-spacerun: yes">                     </SPAN>ecutwfc = 36 ,<BR><SPAN style="mso-spacerun: yes">                     </SPAN>ecutrho = 400 ,<BR><SPAN style="mso-spacerun: yes">                        </SPAN><BR><BR><SPAN

 style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&IONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes">    </SPAN>C<SPAN style="mso-spacerun: yes">   </SPAN>12.01070<SPAN style="mso-spacerun: yes">  </SPAN>C.pz-vbc.UPF <BR><SPAN style="mso-spacerun: yes">    </SPAN>H<SPAN style="mso-spacerun: yes">    </SPAN>1.00794<SPAN style="mso-spacerun: yes">  </SPAN>H.vbc.UPF <BR>ATOMIC_POSITIONS angstrom<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.91443516<SPAN style="mso-tab-count: 1">  </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.16684457<SPAN

 style="mso-tab-count: 1">  </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.91443516<SPAN style="mso-tab-count: 1"> </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.16684457<SPAN style="mso-tab-count: 1">

 </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.16684457<SPAN style="mso-tab-count: 1">  </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>3.16684457<SPAN style="mso-tab-count:

 1">  </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>3.91443516<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>3.16684457<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>C<SPAN

 style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-3.91443516<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>3.16684457<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count:

 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>3.91443516<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>3.16684457<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN

 style="mso-tab-count: 1">  </SPAN>-3.91443516<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.91443516<SPAN style="mso-tab-count: 1">  </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.16684457<SPAN style="mso-tab-count: 1">  </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>1.20962699<SPAN style="mso-tab-count: 1"> 

 </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>3.72284906<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>2.30084726<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.91443516<SPAN style="mso-tab-count: 1"> </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-3.16684457<SPAN style="mso-tab-count: 1"> </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>-1.20962699<SPAN style="mso-tab-count: 1"> </SPAN>-3.72284906<SPAN style="mso-tab-count: 1">

 </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>1.20962699<SPAN style="mso-tab-count: 1">  </SPAN>-3.72284906<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR>C<SPAN style="mso-tab-count: 1">     </SPAN>3.16684457<SPAN style="mso-tab-count: 1">  </SPAN>-2.30084726<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.82443516<SPAN style="mso-tab-count: 1">  </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.28501604<SPAN style="mso-tab-count: 1">  </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>H<SPAN

 style="mso-tab-count: 1">     </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.82443516<SPAN style="mso-tab-count: 1"> </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">    

 </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.28501604<SPAN style="mso-tab-count: 1">  </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>-1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>2.28501604<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>2.82443516<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-1.66016133<SPAN

 style="mso-tab-count: 1"> </SPAN>2.28501604<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-2.82443516<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>-2.28501604<SPAN

 style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>-0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>2.28501604<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>2.82443516<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>2.28501604<SPAN style="mso-tab-count: 1"> 

 </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>-2.82443516<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count:

 1">     </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>0.71000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.82443516<SPAN style="mso-tab-count: 1">  </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.28501604<SPAN style="mso-tab-count: 1">  </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>2.68619746<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">    

 </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>1.66016133<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.82443516<SPAN style="mso-tab-count: 1"> </SPAN>0.00000000<SPAN style="mso-tab-count: 1">  </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-2.28501604<SPAN style="mso-tab-count: 1"> </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>-0.87279846<SPAN style="mso-tab-count: 1"> </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>0.87279846<SPAN style="mso-tab-count: 1">  </SPAN>-2.68619746<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR>H<SPAN style="mso-tab-count: 1">     </SPAN>2.28501604<SPAN style="mso-tab-count: 1"> 

 </SPAN>-1.66016133<SPAN style="mso-tab-count: 1"> </SPAN>1.42000000<BR><SPAN style="mso-spacerun: yes">    </SPAN><BR>K_POINTS automatic <BR><SPAN style="mso-spacerun: yes">  </SPAN>1 1 8<SPAN style="mso-spacerun: yes">   </SPAN>0 0 1 </FONT></FONT><BR></P>

<DIV>output:</DIV>

<DIV>...</DIV>

<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT face="Courier New" size=2>Total force =<SPAN style="mso-spacerun: yes">     </SPAN>0.764727<SPAN style="mso-spacerun: yes">     </SPAN>Total SCF correction =<SPAN style="mso-spacerun: yes">     </SPAN>0.001974<BR><BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>entering subroutine stress ...<BR><BR><SPAN style="mso-spacerun: yes">          </SPAN>total<SPAN style="mso-spacerun: yes">   </SPAN>stress<SPAN style="mso-spacerun: yes">  </SPAN>(Ry/bohr**3)<SPAN style="mso-spacerun: yes">                   </SPAN>(kbar)<SPAN style="mso-spacerun: yes">     </SPAN>P=<SPAN style="mso-spacerun: yes">  </SPAN>-46.33<BR><SPAN style="mso-spacerun: yes"> 

 </SPAN>-0.00030189<SPAN style="mso-spacerun: yes">  </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes">   </SPAN>0.00000000<SPAN style="mso-spacerun: yes">        </SPAN>-44.41<SPAN style="mso-spacerun: yes">      </SPAN>0.00<SPAN style="mso-spacerun: yes">      </SPAN>0.00<BR><SPAN style="mso-spacerun: yes">   </SPAN>0.00000000<SPAN style="mso-spacerun: yes">  </SPAN>-0.00020564<SPAN style="mso-spacerun: yes">   </SPAN>0.00000000<SPAN style="mso-spacerun: yes">          </SPAN>0.00<SPAN style="mso-spacerun: yes">    </SPAN>-30.25<SPAN style="mso-spacerun: yes">      </SPAN>0.00<BR><SPAN style="mso-spacerun: yes">   </SPAN>0.00000000<SPAN style="mso-spacerun: yes">  

 </SPAN>0.00000000<SPAN style="mso-spacerun: yes">  </SPAN>-0.00043733<SPAN style="mso-spacerun: yes">          </SPAN>0.00<SPAN style="mso-spacerun: yes">      </SPAN>0.00<SPAN style="mso-spacerun: yes">    </SPAN>-64.33<BR><BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>number of scf cycles<SPAN style="mso-spacerun: yes">    </SPAN>=<SPAN style="mso-spacerun: yes">   </SPAN>5<BR><SPAN style="mso-spacerun: yes">     </SPAN>number of bfgs steps<SPAN style="mso-spacerun: yes">    </SPAN>=<SPAN style="mso-spacerun: yes">   </SPAN>4<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>energy old<SPAN style="mso-spacerun: yes">              </SPAN>=<SPAN style="mso-spacerun:

 yes">    </SPAN>-492.3117315584 Ry<BR><SPAN style="mso-spacerun: yes">     </SPAN>energy new<SPAN style="mso-spacerun: yes">              </SPAN>=<SPAN style="mso-spacerun: yes">    </SPAN>-493.0294336293 Ry<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>CASE: energy_new < energy_old<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>new trust radius<SPAN style="mso-spacerun: yes">        </SPAN>=<SPAN style="mso-spacerun: yes">       </SPAN>0.8000000000 bohr<BR><SPAN style="mso-spacerun: yes">     </SPAN>new conv_thr<SPAN style="mso-spacerun: yes">            </SPAN>=<SPAN style="mso-spacerun: yes">    </SPAN><SPAN style="mso-spacerun:

 yes">   </SPAN>0.0000010000 Ry</FONT><BR></P>

<DIV>...</DIV>

<DIV>

<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=2><FONT face="Courier New"><SPAN style="mso-spacerun: yes">     </SPAN>iteration # 89<SPAN style="mso-spacerun: yes">     </SPAN>ecut=<SPAN style="mso-spacerun: yes">    </SPAN>36.00 Ry<SPAN style="mso-spacerun: yes">     </SPAN>beta=0.70<BR><SPAN style="mso-spacerun: yes">     </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes">     </SPAN>ethr =<SPAN style="mso-spacerun: yes">  </SPAN>4.42E-08,<SPAN style="mso-spacerun: yes">  </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes">  </SPAN>1.5<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>total cpu time spent up to now is<SPAN style="mso-spacerun: yes">  </SPAN>17055.30 secs<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>total

 energy<SPAN style="mso-spacerun: yes">              </SPAN>=<SPAN style="mso-spacerun: yes">  </SPAN>-493.53120359 Ry<BR><SPAN style="mso-spacerun: yes">     </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes">   </SPAN>=<SPAN style="mso-spacerun: yes">  </SPAN>-493.53121645 Ry<BR><SPAN style="mso-spacerun: yes">     </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes">    </SPAN><<SPAN style="mso-spacerun: yes">     </SPAN>0.00236176 Ry<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>iteration # 90<SPAN style="mso-spacerun: yes">     </SPAN>ecut=<SPAN style="mso-spacerun: yes">    </SPAN>36.00 Ry<SPAN style="mso-spacerun: yes">     </SPAN>beta=0.70<BR><SPAN style="mso-spacerun:

 yes">     </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes">     </SPAN>ethr =<SPAN style="mso-spacerun: yes">  </SPAN>4.42E-08,<SPAN style="mso-spacerun: yes">  </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes">  </SPAN>1.0<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>total cpu time spent up to now is<SPAN style="mso-spacerun: yes">  </SPAN>17148.87 secs<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>total energy<SPAN style="mso-spacerun: yes">              </SPAN>=<SPAN style="mso-spacerun: yes">  </SPAN>-493.53120039 Ry<BR><SPAN style="mso-spacerun: yes">     </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes">   </SPAN>=<SPAN style="mso-spacerun: yes">  </SPAN>-493.53120432 Ry<BR><SPAN

 style="mso-spacerun: yes">     </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes">    </SPAN><<SPAN style="mso-spacerun: yes">     </SPAN>0.00230269 Ry<BR><BR><SPAN style="mso-spacerun: yes">     </SPAN>iteration # 91<SPAN style="mso-spacerun: yes">     </SPAN>ecut=<SPAN style="mso-spacerun: yes">    </SPAN>36.00 Ry<SPAN style="mso-spacerun: yes">     </SPAN>beta=0.70<BR><SPAN style="mso-spacerun: yes">     </SPAN>Davidson diagonalization with overlap<BR><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p> </o:p></FONT></FONT></P><BR></DIV>

<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><BR>

<DIV style="FONT-SIZE: 13px; FONT-FAMILY: arial, helvetica, sans-serif">----- Original Message ----<BR>From: Hande Ustunel <hande@newton.physics.metu.edu.tr><BR>To: PWSCF Forum <pw_forum@pwscf.org><BR>Sent: Friday, August 1, 2008 12:38:47 PM<BR>Subject: Re: [Pw_forum] convergence of relaxation caculation<BR><BR>Dear Meisam,<BR><BR>You would still need to provide input and output because "doesn't converge"<BR>means very little out of context. We need to see what that means. Besides,<BR>5 scf cycles is not very many cycles. Is it possible that you mean atomic<BR>steps? Even so, it's still acceptable.<BR><BR>Hande<BR><BR>On Fri, 1 Aug 2008, meisam aghtar wrote:<BR><BR>> Dear Stefano<BR>I didn�t change any parameters and they are in default mode. I used automatic meshing BZ,1*1*8.also I have not fixed any position. in output , after 5 scf cycles the system doesn�t converge. I think if I  disrupt the position it would converge but I

 don�t know how I could make this system converge.  <BR> <BR>Thanks for your attention.<BR> <BR>M.aghtar <BR>Msc student, physics department of Kashan university  <BR><BR><BR><BR><BR>-- <BR>Hande Toffoli<BR>Department of Physics<BR>Office 439<BR>Middle East Technical University<BR>Ankara 06531, Turkey<BR>Tel : +90 312 210 3264<BR><A href="http://www.physics.metu.edu.tr/~hande" target=_blank>http://www.physics.metu.edu.tr/~hande</A><BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR><A href="mailto:Pw_forum@pwscf.org" ymailto="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR><A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR></DIV></DIV></div><br>


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