<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume that the system is an insulator, so that it does not search any Fermi energy. That keyword is somewhat clashing with the “degauss” and “smearing” keywords. Do not know exactly what the code does in this case, but there is something you have to clean up in your input file and, possibly, in your understanding of the code. Also, we usually love to see the name and affiliation of those who post to this forum. Best wishes — Stefano B<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 15 Sep 2018, at 01:21, Sabike Ghasemi <<a href="mailto:s.ghasemi@du.ac.ir" class="">s.ghasemi@du.ac.ir</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;" class=""><div class="">hello<br data-mce-bogus="1" class=""></div><div class="">i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy?<br data-mce-bogus="1" class=""></div><div class="">input is :<br data-mce-bogus="1" class=""></div><div class=""><br data-mce-bogus="1" class=""></div><div class=""> &CONTROL<br class=""> calculation = 'scf' ,<br class=""> restart_mode = 'from_scratch' ,<br class=""> wf_collect = .true. ,<br class=""> outdir = './out' ,<br class=""> wfcdir = './out' ,<br class=""> pseudo_dir = './' ,<br class=""> verbosity = 'high' ,<br class=""> etot_conv_thr = 1.0D-6 ,<br class=""> forc_conv_thr = 1.0D-2 ,<br class=""> tstress = .true. ,<br class=""> tprnfor = .true. ,<br class=""> lelfield=.true., <br class=""> nberrycyc=3 ,<br class=""> gdir=3 , <br class="">nppstr=1 ,<br class=""> /<br class=""> &SYSTEM<br class=""> ibrav = 4,<br class=""> celldm(1) = 4.511848446,<br class=""> celldm(3) = 9.462870616,<br class=""> nat = 4,<br class=""> ntyp = 1,<br class=""> ecutwfc = 30 ,<br class=""> ecutrho = 180 ,<br class=""> input_dft = 'vdW-DF' ,<br class=""> occupations = 'fixed' ,<br class=""> degauss = 0.02 ,<br class=""> smearing = 'methfessel-paxton' , <br class=""> <br class=""> /<br class=""> &ELECTRONS<br class=""> electron_maxstep = 200,<br class=""> conv_thr = 1.0D-6 ,<br class=""> startingwfc = 'atomic+random' ,<br class=""> mixing_beta = 0.3 ,<br class=""> diagonalization = 'cg' ,<br class="">efield_cart(1) = 0.d0,<br class=""> efield_cart(2) = 0.d0,<br class=""> efield_cart(3) = 0.019447d0,<br class=""> /<br class=""><br class="">ATOMIC_SPECIES<br class=""> C 12.00000 C.blyp-mt.UPF <br class="">ATOMIC_POSITIONS (crystal)<br class="">C 0.333333330 0.666666660 0.572649573 <br class="">C 1.000000000 0.000000000 0.572649573 <br class="">C 0.666666660 0.333333330 0.427350427 <br class="">C 1.000000000 0.000000000 0.427350427 <br class="">K_POINTS automatic <br class=""> 12 12 1 0 0 0 <br class=""><br data-mce-bogus="1" class=""></div><div class="">please help me.<br data-mce-bogus="1" class=""></div></div></div>_______________________________________________<br class="">users mailing list<br class=""><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote></div><br class=""><div class="">
<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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