<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_1465342770509_3786" dir="ltr">Thank you Paolo for replying. Why did you use smearing for a gap structure, TiS3 is non-metal. </div><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <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 face="Arial" size="2"> On Saturday, June 4, 2016 3:59 AM, Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br></font></div> <br><br> <div class="y_msg_container"> 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"><div class="yqt5311269115" id="yqtfd47234"><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</div><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="yqt5311269115" id="yqtfd07506"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>