<div dir="ltr"><div>Dear everyone:</div><div>I'm sorry to disturb but I'm now confused for problems computing cholesky when I do vc calculation with QE.</div><div>The CRASH file is as following:</div><div>    </div><div> " task #        16<br>     from  cdiaghg  : error #       185<br>      problems computing cholesky"</div><div>Then I also find that if I decrease the value of " ecutwfc" to 70, vc  calculation with QE can be executed successfully.</div><div>Any guidence and comments will be appreciated.</div><div>【The input is just as the following 】<br>&CONTROL<br>         calculation = 'vc-relax' ,<br>        restart_mode = 'from_scratch' ,<br>              prefix = 'Na3Bi_1' ,<br>              outdir = '/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm/tmp' ,<br>          pseudo_dir = '/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm' ,<br>       etot_conv_thr = 1.0E-5 ,<br>       forc_conv_thr = 1.0E-4 ,<br> /<br> &SYSTEM<br>                       ibrav = 0 ,<br>                         nat = 8 ,<br>                        ntyp = 2 ,<br>                     ecutwfc = 80 ,<br>                     ecutrho = 640 ,<br>                 occupations = 'smearing' ,<br>                    smearing = 'methfessel-paxton' ,<br>                     degauss = 0.05 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0E-8 ,<br> /<br> &IONS<br> /<br> &CELL<br>               cell_dynamics = 'bfgs' ,<br>                       press = 1 ,<br> /</div><div>K_POINTS automatic<br>  7 7 5   0 0 0<br></div><div><br></div></div>