<html><head><meta http-equiv="Content-Type" content="text/html; charset=gb2312"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Thanks so much ! When I fix that with qe-6.0, a new problem occurs：</div><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><br class=""></div><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><b class=""> stopping ...</b></div><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><b class=""> Error in routine electrons (1):</b></div><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><b class=""> dexx is negative! Check that exxdiv_treatment is appropriate for the system</b></div><div class=""><br class=""></div><div class="">So I am confused that what <b class=""> exxdiv_treatment </b>should I use ?</div><div class="">Currently my setting is below:</div><div class=""><br class=""><div class="">&control<br class=""> title='scf',<br class=""> calculation='scf',<br class="">pseudo_dir='/home-research/shuyang/pseudo',<br class="">prefix='eus',<br class=""> outdir='./tmp',<br class=""> tprnfor=.true.,<br class=""> etot_conv_thr=0.0001,<br class="">/<br class="">&system<br class=""> input_dft='hse',<br class=""> nbnd = 24,<br class=""> ecutwfc=60,<br class="">ecutfock=100,<br class=""> ibrav=0,<br class=""> nat=2,<br class=""> ntyp=2, starting_magnetization(1)=1,</div><div class=""> exxdiv_treatment= gygi-baldereschi<br class="">/<br class="">&electrons<br class=""> conv_thr=1.0e-10,<br class=""> mixing_beta=0.7,<br class="">/<br class="">&ions<br class="">/<br class="">&cell<br class="">/<br class="">ATOMIC_SPECIES<br class="">Eu 151.964 Eu.pbe-tm-dc.UPF<br class="">S 32.065 S.pbe-tm-gipaw-new-dc.UPF<br class="">ATOMIC_POSITIONS crystal<br class="">Eu 0 0 0<br class="">S 0.5 0.5 0.5<br class="">K_POINTS automatic<br class=""> 4 4 4 0 0 0 <br class="">CELL_PARAMETERS angstrom<br class="">-0.00000000 2.985 2.985<br class="">2.985 -0.00000000 2.985<br class="">2.985 2.985 0.00000000<br class=""><div><br class=""></div><div><br class=""><blockquote type="cite" class=""><div class="">在 2018年4月19日，下午4:13，Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> 写道：</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">On Sun, Apr 15, 2018 at 2:53 PM, Shuyang Yang <span dir="ltr" class=""><<a href="mailto:shuyang1@andrew.cmu.edu" target="_blank" class="">shuyang1@andrew.cmu.edu</a>></span> wrote:<br class=""><br class=""><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br class="">
Error in routine mp_start_bands (1):<br class="">
n. of band groups must be equal to parent_nproc if 3D-FFTs are used. To remove that restriction, recompile without __USE_3D_FFT flag. <br class=""></blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br class="">
How can I fix this ?<br class=""></blockquote><div class=""><br class=""></div><div class="">it looks like you have compiled with flag -D__USE_3D_FFT flag, that works only if you have one band per processor. So you should follow what it says: either recompile without that flag,or use a single band per processor<br class=""><br class=""></div><div class="">Paolo<br class=""></div><div class=""><br class=""><br class=""> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Thanks so much !<br class="">
<br class="">
Best,<br class="">
Sunny<br class="">
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</blockquote></div><br class=""><br clear="all" class=""><br class="">-- <br class=""><div class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""></div></div></div></div></div>
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