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Dear all, I am trying to relax a 60 atom supercell of graphene using vc-relax. <BR>
<BR>
(1) I want the relaxation to be with respect to both atomic coordinates and supercell vectors, Is vc-relax the correct calculation to use.<BR>
<BR>
(2) I used a vc relax to my superstructure but the programm stopped at the 9th iteration (well it did not stop literally but the calculations ended with no 9th iterations and no converged results along with errors related to the c_bands):<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Initial potential from superposition of free atoms<BR><SPAN style="mso-spacerun: yes"> </SPAN>Check: negative starting charge=<SPAN style="mso-spacerun: yes"> </SPAN>-1.223428<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>starting charge<SPAN style="mso-spacerun: yes"> </SPAN>239.99756, renormalised to<SPAN style="mso-spacerun: yes"> </SPAN>240.00000<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.122E+01 0.000E+00<BR><SPAN style="mso-spacerun: yes"> </SPAN>Starting wfc are<SPAN style="mso-spacerun: yes"> </SPAN>240 atomic wfcs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is<SPAN style="mso-spacerun: yes"> </SPAN>11871.45 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>per-process dynamical memory:<SPAN style="mso-spacerun: yes"> </SPAN>384.3 Mb<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Self-consistent Calculation<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<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>1.00E-02,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>6.7<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.117E+01 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is<SPAN style="mso-spacerun: yes"> </SPAN>47489.34 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-643.54940490 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-643.62010992 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>4.23960826 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<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>1.77E-03,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>2.2<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.109E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is<SPAN style="mso-spacerun: yes"> </SPAN>64468.90 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.58636317 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-643.55371202 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>3.93330724 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<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>1.64E-03,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>2.0<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.148E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is<SPAN style="mso-spacerun: yes"> </SPAN>85947.86 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.70459925 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.70343771 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.07850650 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>4<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>ethr =<SPAN style="mso-spacerun: yes"> </SPAN>3.27E-05,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations = 12.4<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.151E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 112929.09 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.71219905 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.71283310 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.06999785 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<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>2.92E-05,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>1.1<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.349E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 135493.02 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.68724348 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.71241729 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.06752485 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>6<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>ethr =<SPAN style="mso-spacerun: yes"> </SPAN>2.81E-05,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>8.8<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.397E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 167131.43 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.68305797 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.69027767 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.02138677 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>7<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>ethr =<SPAN style="mso-spacerun: yes"> </SPAN>8.91E-06,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>9.6<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.375E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 195521.38 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.68507799 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>= <SPAN style="mso-spacerun: yes"> </SPAN>-642.68373726 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.01412971 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>8<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<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>5.89E-06,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations =<SPAN style="mso-spacerun: yes"> </SPAN>1.2<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.241E+00 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 217886.22 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.68307655 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-642.68513864 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.01367803 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>9 <SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>10.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.05<BR><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p> </o:p></FONT></SPAN></P>
The input file is:<BR>
<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>&control<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='GB mgraphene',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>calculation='vc-relax',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">restart_mode='from_scratch',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>outdir='/exp/home/caiapo/emoujaes/Moujaes-Results/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">tstress = .true.,<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>tprnfor = .true.,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>disk_io = 'low'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&system<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=<SPAN style="mso-spacerun: yes"> </SPAN>0, celldm(1) =1.88972, nat=60, ntyp= 1, ecutwfc = 110D0 ,occupations='smearing', smearing='methfessel-paxton', degauss=0.01<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr=1.D-8,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.05D0,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>mixing_mode='local-TF',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>diagonalization='david' <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>& ions<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ion_dynamics = 'bfgs',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>pot_extrapolation = 'second-order',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>wfc_extrapolation = 'second-order'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>& cell<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>cell_dynamics = 'bfgs',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>press_conv_thr = 0.1<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.0107<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-vbc.UPF<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS angstrom<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.737980<SPAN style="mso-spacerun: yes"> </SPAN>-3.561278<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.057718<SPAN style="mso-spacerun: yes"> </SPAN>-1.211571<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.450000<SPAN style="mso-spacerun: yes"> </SPAN>-7.189838<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.450000<SPAN style="mso-spacerun: yes"> </SPAN>-5.773759<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P>.....................<BR>
<FONT style="FONT-SIZE: 12pt" face="Courier New" size=3>(up to the remainder of the 60 atoms)</FONT><BR>
<FONT face="Courier New" size=3></FONT> <BR></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>K_POINTS automatic<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>26 26 1 0 0 0<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>CELL_PARAMETERS hexagonal<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>24.527679<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>0.000003<SPAN style="mso-spacerun: yes"> </SPAN>6.614491<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>0.000000<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>10.000000<o:p></o:p></FONT></SPAN></P>
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