<div dir="ltr"><div><div><div><div><div>Dear QE exparts,<br><br>Thanks a lot for the replies. I am new to QE and the answers are helping me a lot to learn the program.<br><br>Sorry. Somehow I skipped the line as Mr. <span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi">Paolo Giannozzi pointed. But I understand the problem now. </span></span><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi">I
have changed the input code in order to rectify the geometry. And if I
check the input in Xcrysden the structure seems fine. Also I am using <br></span></span></div><div><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi">PBE pseudo-potentials this time.<br><br></span></span></div><div><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi"></span></span></div></div><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi">But still it is not converging after ~250 iterations, and the total energy is very high.<br><br></span></span></div><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi">Please tell what are the mistakes I am doing this time. I am attaching the input file herewith.<br> <br></span></span></div><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi">Thanking you,<br><br></span></span></div><span class="gmail-m_-7562859985867705448gmail-gI"><span class="gmail-m_-7562859985867705448gmail-gD" name="Paolo Giannozzi"> Sayan Chaudhuri<br><br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%<br><br><b>&control<span class="gmail-im"><br> prefix='fts',<br> calculation = 'scf',<br> verbosity = 'low',<br> pseudo_dir = '/home/ltp/Desktop/espresso-5.<wbr>4.0/pseudo',<br> outdir = './tmp',<br> /<br> &system<br></span> ibrav=0,<br> nat=35,<br> ntyp=3,<br> <br> nspin=2,<br> ecutwfc=30.0,<br> ecutrho = 150,<br> starting_magnetization(1) = 0.5,<br> starting_magnetization(2) = 0.5,<br> starting_magnetization(3) = 0.5, <br><span class="gmail-im"> occupations='tetrahedra',<br> <br> /<br> &electrons<br></span> electron_maxstep = 300,<span class="gmail-im"><br> diagonalization = 'david',<br> mixing_mode = 'plain',<br> conv_thr = 1e-8,<br> mixing_beta=0.1,<br> /<br>ATOMIC_SPECIES<br></span> Sn 118.71 Sn.pbe-mt_fhi.UPF<br> Fe 55.845 Fe.pbe-mt_fhi.UPF<br> Ti 47.867 Ti.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS {ANGSTROM}<br>Sn 0.000000 0.000000 0.000000<br>Sn 0.000000 0.000000 6.070000<br>Sn 0.000000 6.070000 0.000000<br>Sn 0.000000 6.070000 6.070000<br>Sn 6.070000 0.000000 0.000000<br>Sn 6.070000 0.000000 6.070000<br>Sn 6.070000 6.070000 0.000000<br>Sn 6.070000 6.070000 6.070000<br>Sn 0.000000 3.035000 3.035000<br>Sn 6.070000 3.035000 3.035000<br>Sn 3.035000 0.000000 3.035000<br>Sn 3.035000 6.070000 3.035000<br>Sn 3.035000 3.035000 0.000000<br>Sn 3.035000 3.035000 6.070000<br>Fe 1.517500 1.517500 1.517500<br>Fe 4.552500 4.552500 4.552500<br>Fe 4.552500 4.552500 1.517500<br>Fe 1.517500 1.517500 4.552500<br>Fe 4.552500 1.517500 4.552500<br>Fe 1.517500 4.552500 1.517500<br>Fe 1.517500 4.552500 4.552500<br>Fe 4.552500 1.517500 1.517500<br>Ti 3.035000 3.035000 3.035000<br>Ti 3.035000 0.000000 0.000000<br>Ti 3.035000 0.000000 6.070000<br>Ti 3.035000 6.070000 0.000000<br>Ti 3.035000 6.070000 6.070000<br>Ti 0.000000 3.035000 0.000000<br>Ti 0.000000 3.035000 6.070000<br>Ti 6.070000 3.035000 0.000000<br>Ti 6.070000 3.035000 6.070000<br>Ti 0.000000 0.000000 3.035000<br>Ti 0.000000 6.070000 3.035000<br>Ti 6.070000 0.000000 3.035000<br>Ti 6.070000 6.070000 3.035000<br>CELL_PARAMETERS <br> 11.478195655 0.0000000000 0<br> 0.0000000000 11.478195655 0<br> 0.00000000000 0.000000000 11.478195655</b></span></span></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 15, 2016 at 5:41 PM, sayan chaudhuri <span dir="ltr"><<a href="mailto:csayan895@gmail.com" target="_blank">csayan895@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear QE exparts,<br><br>Thanks a lot for the replies. I am new to QE and the answers are helping me a lot to learn the program.<br><br>Sorry. Somehow I skipped the line as Mr. <span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD">Paolo Giannozzi pointed. But I understand the problem now. </span></span><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD">I have changed the input code in order to rectify the geometry. And if I check the input in Xcrysden the structure seems fine. Also I am using <br></span></span></div><div><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD">PBE pseudo-potentials this time.<br><br></span></span></div><div><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD"></span></span></div></div><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD">But still it is not converging after ~250 iterations, and the total energy is very high.<br><br></span></span></div><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD">Please tell what are the mistakes I am doing this time. I am attaching the input and output file herewith.<br> <br></span></span></div><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD">Thanking you,<br><br></span></span></div><span class="m_-7562859985867705448gmail-gI"><span name="Paolo Giannozzi" class="m_-7562859985867705448gmail-gD"> Sayan Chaudhuri<br><br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%<br><br>&control<span class=""><br> prefix='fts',<br> calculation = 'scf',<br> verbosity = 'low',<br> pseudo_dir = '/home/ltp/Desktop/espresso-5.<wbr>4.0/pseudo',<br> outdir = './tmp',<br> /<br> &system<br></span> ibrav=0,<br> nat=35,<br> ntyp=3,<br> <br> nspin=2,<br> ecutwfc=30.0,<br> ecutrho = 150,<br> starting_magnetization(1) = 0.5,<br> starting_magnetization(2) = 0.5,<br> starting_magnetization(3) = 0.5, <br><span class=""> occupations='tetrahedra',<br> <br> /<br> &electrons<br></span> electron_maxstep = 300,<span class=""><br> diagonalization = 'david',<br> mixing_mode = 'plain',<br> conv_thr = 1e-8,<br> mixing_beta=0.1,<br> /<br>ATOMIC_SPECIES<br></span> Sn 118.71 Sn.pbe-mt_fhi.UPF<br> Fe 55.845 Fe.pbe-mt_fhi.UPF<br> Ti 47.867 Ti.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS {ANGSTROM}<br>Sn 0.000000 0.000000 0.000000<br>Sn 0.000000 0.000000 6.070000<br>Sn 0.000000 6.070000 0.000000<br>Sn 0.000000 6.070000 6.070000<br>Sn 6.070000 0.000000 0.000000<br>Sn 6.070000 0.000000 6.070000<br>Sn 6.070000 6.070000 0.000000<br>Sn 6.070000 6.070000 6.070000<br>Sn 0.000000 3.035000 3.035000<br>Sn 6.070000 3.035000 3.035000<br>Sn 3.035000 0.000000 3.035000<br>Sn 3.035000 6.070000 3.035000<br>Sn 3.035000 3.035000 0.000000<br>Sn 3.035000 3.035000 6.070000<br>Fe 1.517500 1.517500 1.517500<br>Fe 4.552500 4.552500 4.552500<br>Fe 4.552500 4.552500 1.517500<br>Fe 1.517500 1.517500 4.552500<br>Fe 4.552500 1.517500 4.552500<br>Fe 1.517500 4.552500 1.517500<br>Fe 1.517500 4.552500 4.552500<br>Fe 4.552500 1.517500 1.517500<br>Ti 3.035000 3.035000 3.035000<br>Ti 3.035000 0.000000 0.000000<br>Ti 3.035000 0.000000 6.070000<br>Ti 3.035000 6.070000 0.000000<br>Ti 3.035000 6.070000 6.070000<br>Ti 0.000000 3.035000 0.000000<br>Ti 0.000000 3.035000 6.070000<br>Ti 6.070000 3.035000 0.000000<br>Ti 6.070000 3.035000 6.070000<br>Ti 0.000000 0.000000 3.035000<br>Ti 0.000000 6.070000 3.035000<br>Ti 6.070000 0.000000 3.035000<br>Ti 6.070000 6.070000 3.035000<br>CELL_PARAMETERS <br> 11.478195655 0.0000000000 0<br> 0.0000000000 11.478195655 0<br> 0.00000000000 0.000000000 11.478195655<span class=""><br> K_POINTS {automatic}<br> 2 2 2 0 0 0<br></span></span></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Dec 14, 2016 at 8:24 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>On Wednesday, 14 December 2016 19:49:28 CET sayan chaudhuri wrote:<br>
> It is in the second mail in this thread. Mr. Lorenzo Paulatto said the<br>
> problem may be because the unit cell is too small.<br>
<br>
</span>I cannot say for sure it is too small, for sure it does look quite small to<br>
me... An its density is 33 g/cm^3 which is 4 times that of Iron or Tin, 5<br>
times that of Antimonium and 7 times that of Titanium. So unless you just<br>
predicted a new super-dense alloy, there is a problem with your input..<br>
<br>
The solution is easy: check you geometry<br>
<br>
hth<br>
<span><br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Université Paris 6<br>
</span>+33 (0)1 44 275 084 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paul<wbr>atto/</a><br>
<div class="m_-7562859985867705448HOEnZb"><div class="m_-7562859985867705448h5">23-24/4é16 Boîte courrier 115,<br>
4 place Jussieu 75252 Paris Cédex 05<br>
<br>
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