<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, sans-serif; "><div>Thank you very much, Layla.</div><div><br></div><div>Trinh</div><div><br></div><span id="OLK_SRC_BODY_SECTION"><div style="font-family:Calibri; font-size:11pt; text-align:left; color:black; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM: 0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid; BORDER-RIGHT: medium none; PADDING-TOP: 3pt"><span style="font-weight:bold">From: </span> Layla Martin-Samos <<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br><span style="font-weight:bold">Date: </span> Wed, 15 Feb 2012 01:49:34 -0800<br><span style="font-weight:bold">To: </span> JPL <<a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a>><br><span style="font-weight:bold">Cc: </span> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><span style="font-weight:bold">Subject: </span> Re: [Pw_forum] How to generatie all kpoints for the case ibrav=0<br></div><div><br></div>Dear Trinh, ibrav=0 mean no sym, or you use the automatic way of defining the kpoint grid <br>K_POINTS automatic<br>nkx nky nkz shiftx shifty shiftz <br><br>or if you can just write by hand a uniform kpoint grid (Monkhorst-Pack), as following:<br><br>integer :: ikz, iky, ikx, nk<br>real :: weight<br>real :: shiftx, shifty, shiftz<br><br>read(*,*) nkx, nky, nkz, shiftx, shifty, shiftz<br><br>nk=nkx*nky*nkz<br>weight=1.0/real(nk)<br>write(*,*) nk<br>do ikz=1,nkz<br>
do iky=1,nky<br>do ikx=1,nkx<br><br>write(*,"(4f15.9)") (real(ikx)-real(1.0)+shiftx)/real(nkx), (real(iky)-real(1.0)+shifty)/real(nky), &<br> (real(ikz)-real(1.0)+shiftz)/real(nkz), weight<br><br>enddo<br>
enddo<br>enddo<br><br>the program uses crystal coordinates. So from the output in the pwscf input file you should write<br><br>K_POINTS crystal<br>.......<br><br>bests<br><br>Layla<br><br><div class="gmail_quote">2012/2/15 Vo, Trinh (388C) <span dir="ltr"><<a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a>></span><br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="font-size:14px;font-family:Calibri,sans-serif;word-wrap:break-word"><div><div>Dear All,</div><div><br></div><div>I run a scf calculation for a system, which is base center orthorhombic, (space group #36). In the output file, I obtained a list of kpoits in irreducible BZ. For ibrav > 0, I can use "kpoint.x" to generate the whole kpoint list in the BZ. For the case ibrav=0, is there a way that I can obtain something similar?</div><div><br></div><div>Thank you very much,</div><div><br></div><div>Trinh Vo</div><div>Computing group</div><div>JPL/CalTech </div></div></div><br>_______________________________________________<br>
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