<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv2865164356"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;">Thanks for the suggestions.....<br>I have checked the structure using Xcrysden and then compared with the literature. I find that there is no problem with the structure, so I`m sure that the it is right.<br>About the parameter of pseudopotential, Prevously I have calculate LiFeSiO4 with the same parameters that I use here and the calculation is succesfull. But I dont know why for this case is not.<br clear="none"><div class="yiv2865164356yahoo_quoted" id="yiv2865164356yui_3_13_0_ym1_6_1385736945330_12" style="display: block;"> <br clear="none"> <br clear="none"> <div class="yiv2865164356yui_3_13_0_ym1_1_1385736945330_5160" style="font-family:times new roman, new york, times,
serif;font-size:12pt;"> <div class="yiv2865164356yui_3_13_0_ym1_1_1385736945330_5161" style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div class="yiv2865164356yqt4336115324" id="yiv2865164356yqt41966"><div dir="ltr"> <font face="Arial" size="2"> On Friday, 29 November 2013 4:46 PM, Vikan Manmathan <vikanmanmathan1@gmail.com> wrote:<br clear="none"> </font> </div> <div class="yiv2865164356y_msg_container"><div id="yiv2865164356"><div><div dir="ltr"><div><div>Dear <span class="yiv2865164356"><span class="yiv2865164356" style="">Ganjar</span> <span class="yiv2865164356" style="">Kurniawan</span>,<br clear="none"></span></div><span class="yiv2865164356">Read the input structure first.<br clear="none">
<a rel="nofollow" shape="rect" target="_blank" href="http://www.quantum-espresso.org/">http://www.quantum-espresso.org/</a><span class="yiv2865164356" style="">wp</span>-content/uploads/Doc/INPUT_PW.html#id3119661<br clear="none"></span></div><span class="yiv2865164356">Try to visualize the structure before running the calculations, using some graphical software like <span class="yiv2865164356" style="">Xcrysden</span>. <br clear="none">
</span></div><div class="yiv2865164356gmail_extra"><br clear="none"><br clear="none"><div class="yiv2865164356gmail_quote">On Fri, Nov 29, 2013 at 1:37 PM, Axel Kohlmeyer <span dir="ltr"><<a rel="nofollow" shape="rect" ymailto="mailto:akohlmey@gmail.com" target="_blank" href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>></span> wrote:<br clear="none">
<blockquote class="yiv2865164356gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="yiv2865164356im">On Fri, Nov 29, 2013 at 8:20 AM, Ganjar Kurniawan <<a rel="nofollow" shape="rect" ymailto="mailto:zargan88@yahoo.com" target="_blank" href="mailto:zargan88@yahoo.com">zargan88@yahoo.com</a>> wrote:<br clear="none">
> Dear QE user...<br clear="none">
> I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but<br clear="none">
> the result said that the " convergence NOT achieved after 100 iterations:<br clear="none">
> stopping ". I have used the atomic position from the literature.<br clear="none">
> here it is the input that i use<br clear="none">
<br clear="none">
</div>hmm... you seem to be using norm-conserving pseudopotentials, but use<br clear="none">
wavefunction/density cutoff values that are commonly used for<br clear="none">
ultra-soft pseudo-potentials. is there are specific reason for this?<br clear="none">
<br clear="none">
axel.<br clear="none">
<div><div class="yiv2865164356h5"><br clear="none">
<br clear="none">
> &CONTROL<br clear="none">
> calculation = 'relax',<br clear="none">
> restart_mode = 'from_scratch',<br clear="none">
> nstep = 50<br clear="none">
> outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax'<br clear="none">
> pseudo_dir = '/share/apps/espresso-5.0.2/pseudo',<br clear="none">
> prefix='files_lar'<br clear="none">
> tprnfor = .true.<br clear="none">
> tstress = .true.<br clear="none">
> etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2<br clear="none">
> /<br clear="none">
> &SYSTEM<br clear="none">
> ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC =<br clear="none">
> 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240,<br clear="none">
> occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015,<br clear="none">
> nspin=1<br clear="none">
> /<br clear="none">
> &ELECTRONS<br clear="none">
><br clear="none">
> conv_thr = 1.0D-8<br clear="none">
> diagonalization = 'david', mixing_beta = 0.7, startingpot = 'atomic',<br clear="none">
> startingwfc = 'random', tqr = .true.<br clear="none">
> /<br clear="none">
> &IONS<br clear="none">
> ion_dynamics = 'bfgs'<br clear="none">
> /<br clear="none">
> ATOMIC_SPECIES<br clear="none">
> Li 6.9410 Li.pbe-mt_fhi.UPF<br clear="none">
> Fe 55.847 Fe.pbe-mt_fhi.UPF<br clear="none">
> Si 28.085 Si.pbe-mt_fhi.UPF<br clear="none">
> O 15.999 O.pbe-mt_fhi.UPF<br clear="none">
> CELL_PARAMETERS alat<br clear="none">
><br clear="none">
> 1.000 0.000 0.000<br clear="none">
> 0.000 1.000 0.000<br clear="none">
> 0.000 0.000 1.000<br clear="none">
><br clear="none">
> ATOMIC_POSITIONS alat<br clear="none">
><br clear="none">
> Li 0.2498 0.3307 0.8023<br clear="none">
> Li 0.2501 0.6693 0.3023<br clear="none">
> Li 0.7498 0.6693 0.3023<br clear="none">
> Li 0.7501 0.3307 0.8023<br clear="none">
> Fe 0.5000 0.8261 0.7960<br clear="none">
> Fe 0.0000 0.1738 0.2960<br clear="none">
> Si 0.0000 0.8297 0.8112<br clear="none">
> Si 0.5000 0.1702 0.3112<br clear="none">
> O 0.2145 0.6849 0.7013<br clear="none">
> O 0.2854 0.3150 0.2013<br clear="none">
> O 0.7145 0.3150 0.2013<br clear="none">
> O 0.7854 0.6849 0.7013<br clear="none">
> O 0.0000 0.1231 0.7118<br clear="none">
> O 0.5000 0.8768 0.2118<br clear="none">
> O 0.5000 0.1794 0.6417<br clear="none">
> O 0.0000 0.8205 0.1417<br clear="none">
><br clear="none">
> K_POINTS automatic<br clear="none">
> 2 4 4 0 0 0<br clear="none">
><br clear="none">
> what wrong with my input???<br clear="none">
> anybody can correct it??<br clear="none">
><br clear="none">
> Best regard<br clear="none">
> Ganjar Kurniawan<br clear="none">
> Bandung Institute of Technology, Indonesia<br clear="none">
><br clear="none">
><br clear="none">
><br clear="none">
</div></div>> _______________________________________________<br clear="none">
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<span class="yiv2865164356HOEnZb"><font color="#888888"><br clear="none">
<br clear="none">
<br clear="none">
--<br clear="none">
Dr. Axel Kohlmeyer <a rel="nofollow" shape="rect" ymailto="mailto:akohlmey@gmail.com" target="_blank" href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a rel="nofollow" shape="rect" target="_blank" href="http://goo.gl/1wk0">http://goo.gl/1wk0</a><br clear="none">
International Centre for Theoretical Physics, Trieste. Italy.</font></span><div class="yiv2865164356yqt0821086661" id="yiv2865164356yqtfd18602"><br clear="none">
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</blockquote></div><br clear="none"><br clear="all"><br clear="none">-- <br clear="none"><div dir="ltr"><div><span style="background-color:rgb(255,255,255);"><i><b><font>NANDHA KUMAR V.</font></b></i></span><br clear="none"></div><span style="background-color:rgb(238,238,238);"><span></span></span><font color="#0b5394"><font face="tahoma,sans-serif">Research scholar,<br clear="none">
</font></font><div><div><div><div><div><span style="color:rgb(32,18,77);">IISER, PUNE.</span><div class="yiv2865164356yqt0821086661" id="yiv2865164356yqtfd23382"><span style="background-color:rgb(0,0,0);"><span></span></span><span style="background-color:rgb(243,243,243);"><span></span></span></div><div class="yiv2865164356yqt0821086661" id="yiv2865164356yqtfd44019"><br clear="none">
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