<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>Dear Julia,</span></div><div><br><span></span></div><div><span>Welcome to the QE community!</span></div><div><br><span></span></div><div><span>In order to understand that you are doing something in the right way first you should do simple tests. Download examples files and explore them. <br></span></div><div><span>If you feel that you understand what you got then you can try more advanced jobs.</span></div><div><br><span></span></div><div><span>Nevertheless, you can contact me directly, but no guarantee that I will reply immediately.</span></div><div><br><span></span></div><div><span>Bests,</span></div><div><span>Eyvaz.<br></span></div><div> </div><div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM),
Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Юля Филичева <djulriya@mail.ru><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Wednesday, July 27, 2011 3:46 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] Question about geometry relaxation<br></font><br>Dear QE users,<br><br>I'm a new user of QE.<br>Now I try to provide the geometry relaxation of carbon diamond-like structure, but I'm not sure that I'm doing it right.<br>It would be kind of you, if you advise
me what type of optimizer or some parameters which I don't use here should I use to achieve the best results?<br>Below I will give an example of my input file.<br><br> &control<br> calculation = 'vc-relax'<br> restart_mode='from_scratch',<br> prefix='carbon',<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = './',<br> outdir='./'<br>wf_collect=.true.,<br>etot_conv_thr = 1.0D-6,<br>forc_conv_thr = 1.0D-4,<br>nstep = 500,<br><br> /<br> &system<br> nosym = .false.,<br> ibrav = 1,<br> celldm(1) = 8.0907,<br> nat = 16,<br>
ntyp = 1,<br> occupations = 'smearing',<br> ecutwfc = 60,<br> degauss = 0.05,<br> /<br> &ELECTRONS<br> diagonalization = 'cg' ,<br> electron_maxstep = 150,<br> /<br> &IONS<br> ion_dynamics='bfgs',<br> pot_extrapolation = "first_order",<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> cell_factor = 1.6,<br> press = 0 ,<br> !cell_dofree = 'xyz',<br>press_conv_thr = 0.5D-1, <br> /<br>ATOMIC_SPECIES<br> C 12 C.pbe-van_ak.UPF<br>ATOMIC_POSITIONS crystal<br>...<br>K_POINTS automatic <br> 8 8 8 0 0 0<br><br><br>Thank you in advice.<br>Sincerely yours<br>Julia Filicheva<br><br><br>/First year of master degree
study<br>Moscow Institute of Physics and Technology/<br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" 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><br></div></div></div></body></html>