<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1465371096690_3093"><span id="yui_3_16_0_ym19_1_1465371096690_3092">This is valuable, many thanks.</span></div><div id="yui_3_16_0_ym19_1_1465371096690_3094"><span><br></span></div><div id="yui_3_16_0_ym19_1_1465371096690_3095"><span>Jaret.</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Tuesday, June 7, 2016 11:34 PM, Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br></font></div> <br><br> <div class="y_msg_container">Because it wasn't converging well, if I remember correctly. Sometimes<br clear="none">even in insulators there are band crossings during the<br clear="none">self-consistency. A broadening smooothens the "jumps" that make<br clear="none">self-consistency slow to converge.<br clear="none"><br clear="none">Paolo<br clear="none"><br clear="none">On Wed, Jun 8, 2016 at 2:03 AM, Jaret Qi <<a shape="rect" ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> wrote:<br clear="none">> Thank you Paolo for replying. Why did you use smearing for a gap structure,<br clear="none">> TiS3 is non-metal.<br clear="none">><br clear="none">><br clear="none">> On Saturday, June 4, 2016 3:59 AM, Paolo Giannozzi <<a shape="rect" ymailto="mailto:p.giannozzi@gmail.com" href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br clear="none">> wrote:<br clear="none">><br clear="none">><br clear="none">> I have run your input with<br clear="none">> - a smearing and a less dense k-point grid<br clear="none">> - reduced cutoffs (30 and 300)<br clear="none">> on a small PC with no problem, apart from the fact that the final cell<br clear="none">> is very different in form (not in volume) from the initial one<br clear="none">><br clear="none">> Paolo<br clear="none">><br clear="none">> On Fri, Jun 3, 2016 at 8:20 AM, Jaret Qi <<a shape="rect" ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> wrote:<br clear="none">>> Dear QE users,<br clear="none">>> I am relaxing monoclinic TiS3 but I got an error after 5 steps says:<br clear="none">>> problems computing cholesky<br clear="none">>> I included the input below, please any suggestions:<br clear="none">>> &control<br clear="none">>> calculation = 'vc-relax'<br clear="none">>> restart_mode = 'from_scratch'<br clear="none">>> pseudo_dir = './'<br clear="none">>> outdir = './'<br clear="none">>><br clear="none">>> /<br clear="none">>> &system<br clear="none">>> ibrav= 12,<br clear="none">>> celldm(1) = 9.41273,<br clear="none">>> celldm(2) = 0.681,<br clear="none">>> celldm(3) = 1.7888,<br clear="none">>> celldm(4) = 0,<br clear="none">>> vdw_corr='dft-D'<br clear="none">>> nat=8<br clear="none">>> ntyp=2<br clear="none">>> ecutwfc=60<br clear="none">>> ecutrho=600<br clear="none">>> occupations = 'fixed'<br clear="none">>> degauss=0.00<br clear="none">>> /<br clear="none">>> &electrons<br clear="none">>> conv_thr = 1e-8,<br clear="none">>> mixing_beta=0.1,<br clear="none">>> electron_maxstep=200<br clear="none">>> /<br clear="none">>> &IONS<br clear="none">>> /<br clear="none">>> &CELL<br clear="none">>> /<br clear="none">>><br clear="none">>> ATOMIC_SPECIES<br clear="none">>> Ti 47.867 Ti.pw91-sp-van_ak.UPF<br clear="none">>> S 32.065 S.pw91-van_ak.UPF<br clear="none">>><br clear="none">>> ATOMIC_POSITIONS {crystal}<br clear="none">>> S 0.250000 0.104252 0.199565<br clear="none">>> S 0.750000 0.895748 0.800435<br clear="none">>> S 0.750000 0.758849 0.453327<br clear="none">>> S 0.250000 0.241151 0.546673<br clear="none">>> S 0.750000 0.489814 0.800644<br clear="none">>> S 0.250000 0.510186 0.199356<br clear="none">>> Ti 0.250000 0.722972 0.641355<br clear="none">>> Ti 0.750000 0.277028 0.358645<br clear="none">>> K_POINTS {automatic}<br clear="none">>> 7 7 7 0 0 0<br clear="none">>><br clear="none">>><br clear="none">>> -------------------<br clear="none">>> Jaret Q.<br clear="none">>> ASU<br clear="none">><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>> _______________________________________________<br clear="none">>> Pw_forum mailing list<br clear="none">>> <a shape="rect" ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">>> <a shape="rect" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br clear="none">><br clear="none">><br clear="none">><br clear="none">> --<br clear="none">> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br clear="none">> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br clear="none">> Phone +39-0432-558216, fax +39-0432-558222<div class="yqt2518362387" id="yqtfd78179"><br clear="none">><br clear="none">><br clear="none">><br clear="none"><br clear="none"><br clear="none"><br clear="none">-- <br clear="none">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br clear="none">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br clear="none">Phone +39-0432-558216, fax +39-0432-558222<br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>