<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000">thank you.<br>how ever, what do i set for occupation?<br><br><hr id="zwchr" data-marker=""><div data-marker=""><b>From: </b>"Stefano Baroni" <baroni@sissa.it><br><b>To: </b>"Quantum Espresso users Forum" <users@lists.quantum-espresso.org><br><b>Sent: </b>Sunday, September 16, 2018 4:40:16 PM<br><b>Subject: </b>Re: [QE-users] electric field<br></div><br><div data-marker="">that’s because macroscopic polarization is a property of insulators ... SB<br><br><div id="AppleMailSignature"><div><span style="background-color: ;">___</span></div><div><span style="background-color: ;">Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a></span></div></div><div><br>On 16 Sep 2018, at 10:42, Sabike Ghasemi <<a href="mailto:s.ghasemi@du.ac.ir" target="_blank">s.ghasemi@du.ac.ir</a>> wrote:<br><br></div><blockquote><div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000">thank you for reply,<br>but when ocupation = smearing then i face wiht an error:<br> Berry Phase/electric fields only for insulators!<br><br><hr id="zwchr"><div><b>From: </b>"Stefano Baroni" <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>><br><b>To: </b>"Quantum Espresso users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br><b>Sent: </b>Saturday, urself September 15, 2018 12:10:26 PM<br><b>Subject: </b>Re: [QE-users] electric field<br></div><br><div>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 class=""><div class="">On 15 Sep 2018, at 01:21, Sabike Ghasemi <<a href="mailto:s.ghasemi@du.ac.ir" class="" target="_blank">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 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 class=""></div><div class="">input is :<br class=""></div><div class=""><br 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 class=""></div><div class="">please help me.<br class=""></div></div></div>_______________________________________________<br class="">users mailing list<br class=""><a href="mailto:users@lists.quantum-espresso.org" class="" target="_blank">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></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="" target="_blank">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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