Please visit this achieve <a href="http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html">http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html</a>, and <a href="http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html">http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html</a>,<br>
you may find the solution.<br>Best Regards<br>Sanjeev<br><br>Dept. of Physics<br>Bhavnagar University<br>Gujarat<br><br><div class="gmail_quote">On 27 July 2010 12:42, Olga Sedelnikova <span dir="ltr"><<a href="mailto:o.sedelnikova@gmail.com">o.sedelnikova@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><font color="#330099"><font size="2"><font face="comic sans ms,sans-serif">Dear All,</font></font></font></div>
<div><font color="#330099"><font size="2"><font face="comic sans ms,sans-serif">I have a problem with 'vc-relax' option for graphene. </font></font></font><font color="#330099"><font size="2"><font face="comic sans ms,sans-serif">I have used david and cg diagonalization proceedures, different types of smearing and ion and cell dynamics but all calculations were crashed. </font></font></font></div>
<div><font color="#330099"><font size="2"><font face="comic sans ms,sans-serif">One of my input file:</font></font></font></div>
<div><font color="#330099" face="Comic Sans MS"></font> </div>
<div><font color="#330099" face="Comic Sans MS">&CONTROL<br> calculation = 'vc-relax',<br> prefix = 'graphene',<br> restart_mode='from_scratch'<br> tstress=.true.,<br> tprnfor=.true.,<br>
nstep=45,<br> etot_conv_thr = 1.0E-4 ,<br> forc_conv_thr = 1.0D-3 ,<br> max_seconds = 36000 ,<br> dt = 100,<br> /<br>&SYSTEM<br> ibrav = 4,<br> celldm(1)= 4.64833<br> celldm(3)=5.447621<br>
nat = 2, <br> ntyp = 1, <br> ecutwfc = 18.0,<br> nbnd =8, <br> occupations='smearing'<br> smearing = 'mv'<br> degauss = 0.005<br> /<br>
&ELECTRONS<br> conv_thr = 1.0d-7<br> electron_maxstep = 70<br> diagonalization='cg'<br> /<br>&IONS<br> ion_dynamics='damp'<br>/<br>&CELL<br> cell_dynamics = 'damp-w' ,<br>
press=0.00 ,<br> wmass=0.0015 ,<br>/<br> <br>ATOMIC_SPECIES<br> C 12.01100 C.pz-vbc.UPF<br>ATOMIC_POSITIONS crystal <br> C 0.00000000 0.00000000 0.50000000<br> C 0.33333333 0.66666666 0.50000000<br>
K_POINTS {automatic}<br> 6 6 6 0 0 0<br></font></div>
<div><font color="#330099" face="Comic Sans MS">Inthis cause: </font></div>
<div><font color="#330099" face="Comic Sans MS"> </font></div>
<div><font color="#330099" face="Comic Sans MS">from electrons : error # 1<br> charge is wrong<br></font></div>
<div><font color="#330099"><font size="2"><font face="comic sans ms,sans-serif">Maybe somebody has already dealed with this problem and can advice the correct options for graphene.</font></font></font></div>
<div><font color="#330099"><font size="2"><font face="comic sans ms,sans-serif">Any suggestion will be appreciated.</font></font></font></div>
<div><br clear="all">-- <br>Best wishes,<br>Olga Sedelnikova<br>Nikolaev Institute of Inorganic Chemistry of SB RAS<br></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>With Kind Regards,<br>Sanjeev K. Gupta<br><br><br><br>