<div dir="ltr">Dear all,<div><br clear="all"><div><div dir="ltr">I am trying to optimize the BaRuO3 perovskite structure (after the completion of the usual convergence tests). Through lattice parameter optimization (ev.x) I found celldm(1) should be 7.61 Bohr.</div><div dir="ltr"><br></div><div dir="ltr">When I have tried to do vc-relax, I got the message "<span style="color:rgb(0,0,0)">noncollinear stress + GGA not implemented</span>". Following the previous post (<a href="http://qe-forge.org/pipermail/pw_forum/2011-April/094510.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2011-April/094510.html</a>) with similar message, I have tried to just relax the structure (instead of vc-relax) by giving the below flags in Ions section. </div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr">! bfgs_ndim = 3,</div><div dir="ltr">! pot_extrapolation = "second_order",</div><div dir="ltr">! wfc_extrapolation = "second_order",</div></div><div dir="ltr"><br></div><div dir="ltr">But, always I got zero forces (I have varied celldm(1) from 6.0 to 7.61 to check).</div><div dir="ltr"><br>Would it possible to suggest how can I relax the structure and proceed further?</div><div dir="ltr"><br></div><div dir="ltr">Thanking you for your support,</div><div dir="ltr">Sincerely,</div><div dir="ltr">Sharma.</div><div dir="ltr"><br><div style="color:rgb(0,0,0)">Input file is given below. I have used espresso 5.0 version</div><div dir="ltr" style="color:rgb(0,0,0)"> &CONTROL</div><div dir="ltr" style="color:rgb(0,0,0)"> title = 'baruo3_3c' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> calculation = 'relax' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> restart_mode = 'from_scratch' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> outdir = './tmp/' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/',</div><div dir="ltr" style="color:rgb(0,0,0)"> prefix = 'baruo3_3c' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> etot_conv_thr = 1.0D-5 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> forc_conv_thr = 1.0D-4 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> nstep = 200 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> verbosity = 'high' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &SYSTEM</div><div dir="ltr" style="color:rgb(0,0,0)"> ibrav = 1,</div><div dir="ltr" style="color:rgb(0,0,0)"> celldm(1) = 7.61 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> nat = 5,</div><div dir="ltr" style="color:rgb(0,0,0)"> ntyp = 3,</div><div dir="ltr" style="color:rgb(0,0,0)"> ecutwfc = 70 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> ecutrho = 560,</div><div dir="ltr" style="color:rgb(0,0,0)"> occupations = 'smearing' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> degauss = 0.01,</div><div dir="ltr" style="color:rgb(0,0,0)"> smearing = 'marzari-vanderbilt' ,</div><div dir="ltr" style="color:rgb(0,0,0)">! lspinorb = .true.</div><div dir="ltr" style="color:rgb(0,0,0)">! noncolin = .true.</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &ELECTRONS</div><div dir="ltr" style="color:rgb(0,0,0)"> electron_maxstep = 150,</div><div dir="ltr" style="color:rgb(0,0,0)"> conv_thr = 1.D-6 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> mixing_beta = 0.7 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &IONS</div><div dir="ltr" style="color:rgb(0,0,0)"> ion_dynamics = 'bfgs' ,</div><div dir="ltr" style="color:rgb(0,0,0)">! bfgs_ndim = 3,</div><div dir="ltr" style="color:rgb(0,0,0)">! pot_extrapolation = "second_order",</div><div dir="ltr" style="color:rgb(0,0,0)">! wfc_extrapolation = "second_order",</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &CELL</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"><br></div><div dir="ltr" style="color:rgb(0,0,0)">ATOMIC_SPECIES</div><div dir="ltr" style="color:rgb(0,0,0)"> Ba 137.3270 Ba.pbe-nsp-van.UPF</div><div dir="ltr" style="color:rgb(0,0,0)"> Ru 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style="color:rgb(0,0,0)"> O 15.99940 O.pbe-van_bm.UPF</div><div dir="ltr" style="color:rgb(0,0,0)"><br></div><div dir="ltr" style="color:rgb(0,0,0)">ATOMIC_POSITIONS crystal</div><div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"> Ba 0.00000000 0.00000000 0.00000000</font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"> Ru 0.50000000 0.50000000 0.50000000</font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"> O 0.00000000 0.50000000 0.50000000</font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"> O 0.50000000 0.00000000 0.50000000</font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"> O 0.50000000 0.50000000 0.00000000</font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"><br></font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000">K_POINTS automatic</font></div><div style="font-family:arial,sans-serif;font-size:12.8000001907349px"><font color="#000000"> 6 6 6 1 1 1</font></div></div><div><font color="#000000"><br></font></div></div></div></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br><br><br><br><br><br><br></font>********************************************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:'times new roman',serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></div></div>
<br><div class="gmail_quote">On Thu, Sep 25, 2014 at 2:15 PM, SRKC Sharma Yamijala <span dir="ltr"><<a href="mailto:sharmajncasr@gmail.com" target="_blank">sharmajncasr@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br clear="all"><div><div dir="ltr">I am trying to optimize the BaRuO3 perovskite structure (after the completion of the usual convergence tests). Through lattice parameter optimization (ev.x) I found celldm(1) should be 7.61 Bohr.</div><div dir="ltr"><br></div><div dir="ltr">When I have tried to do vc-relax, I got the message "<span style="color:rgb(0,0,0)">noncollinear stress + GGA not implemented</span>". Following the previous post (<a href="http://qe-forge.org/pipermail/pw_forum/2011-April/094510.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2011-April/094510.html</a>) with similar message, I have tried to just relax the structure (instead of vc-relax) by giving the below flags in Ions section. </div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr">! bfgs_ndim = 3,</div><div dir="ltr">! pot_extrapolation = "second_order",</div><div dir="ltr">! wfc_extrapolation = "second_order",</div></div><div dir="ltr"><br></div><div dir="ltr">But, always I got zero forces (I have varied celldm(1) from 6.0 to 7.61 to check).</div><div dir="ltr"><br>Would it possible to suggest how can I relax the structure and proceed further?</div><div dir="ltr"><br></div><div dir="ltr">Thanking you for your support,</div><div dir="ltr">Sincerely,</div><div dir="ltr">Sharma.</div><div dir="ltr"><br><div style="color:rgb(0,0,0)">Input file is given below:</div><div dir="ltr" style="color:rgb(0,0,0)"> &CONTROL</div><div dir="ltr" style="color:rgb(0,0,0)"> title = 'baruo3_3c' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> calculation = 'relax' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> restart_mode = 'from_scratch' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> outdir = './tmp/' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/',</div><div dir="ltr" style="color:rgb(0,0,0)"> prefix = 'baruo3_3c' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> etot_conv_thr = 1.0D-5 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> forc_conv_thr = 1.0D-4 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> nstep = 200 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> verbosity = 'high' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &SYSTEM</div><div dir="ltr" style="color:rgb(0,0,0)"> ibrav = 1,</div><div dir="ltr" style="color:rgb(0,0,0)"> celldm(1) = 7.61 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> nat = 5,</div><div dir="ltr" style="color:rgb(0,0,0)"> ntyp = 3,</div><div dir="ltr" style="color:rgb(0,0,0)"> ecutwfc = 70 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> ecutrho = 560,</div><div dir="ltr" style="color:rgb(0,0,0)"> occupations = 'smearing' ,</div><div dir="ltr" style="color:rgb(0,0,0)"> degauss = 0.01,</div><div dir="ltr" style="color:rgb(0,0,0)"> smearing = 'marzari-vanderbilt' ,</div><div dir="ltr" style="color:rgb(0,0,0)">! lspinorb = .true.</div><div dir="ltr" style="color:rgb(0,0,0)">! noncolin = .true.</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &ELECTRONS</div><div dir="ltr" style="color:rgb(0,0,0)"> electron_maxstep = 150,</div><div dir="ltr" style="color:rgb(0,0,0)"> conv_thr = 1.D-6 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> mixing_beta = 0.7 ,</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &IONS</div><div dir="ltr" style="color:rgb(0,0,0)"> ion_dynamics = 'bfgs' ,</div><div dir="ltr" style="color:rgb(0,0,0)">! bfgs_ndim = 3,</div><div dir="ltr" style="color:rgb(0,0,0)">! pot_extrapolation = "second_order",</div><div dir="ltr" style="color:rgb(0,0,0)">! wfc_extrapolation = "second_order",</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"> &CELL</div><div dir="ltr" style="color:rgb(0,0,0)"> /</div><div dir="ltr" style="color:rgb(0,0,0)"><br></div><div dir="ltr" style="color:rgb(0,0,0)">ATOMIC_SPECIES</div><div dir="ltr" style="color:rgb(0,0,0)"> Ba 137.3270 Ba.pbe-nsp-van.UPF</div><div dir="ltr" style="color:rgb(0,0,0)"> Ru 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style="color:rgb(0,0,0)"> O 15.99940 O.pbe-van_bm.UPF</div><div dir="ltr" style="color:rgb(0,0,0)"><br></div><div dir="ltr" style="color:rgb(0,0,0)">ATOMIC_POSITIONS crystal</div><div><div><font color="#000000"> Ba 0.00000000 0.00000000 0.00000000</font></div><div><font color="#000000"> Ru 0.50000000 0.50000000 0.50000000</font></div><div><font color="#000000"> O 0.00000000 0.50000000 0.50000000</font></div><div><font color="#000000"> O 0.50000000 0.00000000 0.50000000</font></div><div><font color="#000000"> O 0.50000000 0.50000000 0.00000000</font></div><div><font color="#000000"><br></font></div><div><font color="#000000">K_POINTS automatic</font></div><div><font color="#000000"> 6 6 6 1 1 1</font></div><div style="color:rgb(204,51,204)"><br></div></div><br><br><br><font color="#cc33cc">********************************************************</font><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:'times new roman',serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></div></div>
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