Dear Savita, atention the NEB input has changed in version 4.3. There is an independent executable that parses a file, see example17. For identifying the last image configuration, maybe you should make a simple relaxation of CO at a fcc site and O very close to CO. Then you can start a NEB calculation with first image as CO and O at two near fcc sites and the last image as the relaxed configuration obtained from the previous relaxation.<br>
<br>cheers<br><br>Layla<br><br><div class="gmail_quote">2011/4/18 <span dir="ltr"><<a href="mailto:psavita@crlindia.com">psavita@crlindia.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>Dear Layla and Prasenjeet,<br><br>I think I should take Layla's suggestion and first consider CO2 formation.<br>But then can I assume that O moves towards CO and CO2 forms at atop?<br>
Also as per Prasenjeet's advice, I should reduce vacuum layer to 25 bohr.<br>I am giving here my input file for you to comment more.<br>Thank you so much.<br><br>^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^<br>
&CONTROL<br> calculation = 'neb',<br> restart_mode = 'from_scratch'<br> prefix='pt_co',<br> pseudo_dir = "/home/nano/sivaram/simulation_zone/dft_simulation/year_2011_work/NEB",<br>
outdir = "/home/nano/sivaram/simulation_zone/dft_simulation/year_2011_work/NEB/relax",<br>! nstep = 50,<br>/<br>&SYSTEM<br> ibrav = 0,<br> nat = 15,<br> ntyp = 3,<br> ecutwfc = 60.00,<br>
ecutrho = 360.00,<br> occupations = "smearing",<br> smearing = "mp",<br> degauss = 0.014699,<br> nspin = 2,<br> starting_magnetization = 0.5<br>/<br>&ELECTRONS<br> electron_maxstep = 100,<br>
conv_thr = 1.D-7,<br> mixing_beta = 0.2,<br> diagonalization = 'cg'<br>/<br>&IONS<br> ds = 2.0d0,<br> opt_scheme = "broyden",<br> num_of_images = 5,<br> k_max = 0.4,<br>
k_min = 0.3,<br> CI_scheme = "no-CI"<br> pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br> path_thr = 0.1d0<br>/<br>CELL_PARAMETERS<br>
10.476 0 0<br>0 9.0727 0<br>0 0 40.215<br>ATOMIC_SPECIES<br>Pt 195.08 Pt.pw91-n-van.UPF <br>O 15.999 O.pw91-van_ak.UPF<br>C 12.011 C.pw91-van_ak.UPF <br>ATOMIC_POSITIONS {bohr}<br>first_image<br>Pt 0.000000000 0.000000000 0.000000000 <br>
Pt 5.238100000 0.000000000 0.000000000 <br>Pt 2.619050000 4.536328000 0.000000000 <br>Pt 7.857150000 4.536328000 0.000000000 <br>Pt 2.619088571 1.512240622 4.513968243<br>Pt 7.857077843 1.512255365 4.514105935<br>
Pt 5.238032011 6.048542598 4.513881620<br>Pt 10.476075613 6.048536230 4.513989805<br>Pt 0.000134895 3.029013846 9.028523678<br>Pt 5.238095443 3.029034864 9.028457281<br>Pt 2.619088295 7.565397431 9.028126889<br>
Pt 7.857080929 7.565358308 9.028145500<br>C 7.857080929 7.565358308 11.5281455 <br>O 7.857080929 7.565358308 13.7013455 <br>O 2.619050000 4.536328000 11.5281455<br>
last_image<br>Pt 0.000000000 0.000000000 0.000000000 <br>Pt 5.238100000 0.000000000 0.000000000 <br>Pt 2.619050000 4.536328000 0.000000000 <br>Pt 7.857150000 4.536328000 0.000000000 <br>
Pt 2.619088571 1.512240622 4.513968243<br>Pt 7.857077843 1.512255365 4.514105935<br>Pt 5.238032011 6.048542598 4.513881620<br>Pt 10.476075613 6.048536230 4.513989805<br>Pt 0.000134895 3.029013846 9.028523678<br>
Pt 5.238095443 3.029034864 9.028457281<br>Pt 2.619088295 7.565397431 9.028126889<br>Pt 7.857080929 7.565358308 9.028145500<br>C 3.9286 5.2972 20.000<br>O 3.9286 3.1240 20.0<br>
O 3.9286 7.4704 20.0 <br>K_POINTS {automatic}<br> 6 6 3 0 0 0<br>^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^<br><br></div><div class="im"><div><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>
<font style="font-family: Georgia,Default Serif,serif; font-weight: bold;" color="#0000ff"><font color="#999900">Savita Pundlik</font></font><br style="font-family: Georgia,Default Serif,serif;"><span style="font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Computational Materials </font></font></span><font color="#999900">Applied Research Group</font><br style="font-family: Georgia,Default Serif,serif;">
<span style="font-family: Georgia,Default Serif,serif; font-weight: bold;"><font><font color="#999900">Computational Research Laboratories Ltd.,</font></font></span><br style="font-family: Georgia,Default Serif,serif;"><span style="font-style: italic; font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Taco House, Damle Path, Off Law College Road</font></font></span><br style="font-style: italic; font-family: Georgia,Default Serif,serif;">
<span style="font-style: italic; font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Pune - 411004, India.</font></font></span><br><br></div></font><br></div></div></font><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="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>
<br></blockquote></div><br>