<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div style="margin-top:1.2pt;margin-right:0in;margin-bottom:1.2pt;margin-left:0in" id="yui_3_16_0_1_1450677059337_9717" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9719" class="">Good Morning Everybody,<o:p id="yui_3_16_0_1_1450677059337_9721" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4526" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9724" class=""><o:p id="yui_3_16_0_1_1450677059337_9726" class=""> </o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4557" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9729" class="">I need some help with
the interpretation of vc-relax output and conversion from alat to bohr<o:p id="yui_3_16_0_1_1450677059337_9731" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4557" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1450677059337_10896">I want to do vc-relax calculation for a monoclinic system but i decide to start with silicon a face-centered cubic system to understand the concept of vc-relax properly </span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4525" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9734" class="">I tried vc-relax for
silicon and i got the following output <o:p id="yui_3_16_0_1_1450677059337_9736" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4200" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9739" class="">Begin Final Coordinate<o:p id="yui_3_16_0_1_1450677059337_9741" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9744" class="">New Unit Cell volume =
276.90769au^3<o:p id="yui_3_16_0_1_1450677059337_9746" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9749" class="">CELL
PARAMETERS(alat=10.60660172)<o:p id="yui_3_16_0_1_1450677059337_9751" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9754" class="">-0.487685488
-0.000000000 0.487685488<o:p id="yui_3_16_0_1_1450677059337_9756" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9759" class=""> 0.000117363
0.487685488 0.487685488<o:p id="yui_3_16_0_1_1450677059337_9761" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9764" class="">-0.487685488
0.487685488 -0.000000000<o:p id="yui_3_16_0_1_1450677059337_9766" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9769" class="">ATOMIC
POSITIONS(alat)<o:p id="yui_3_16_0_1_1450677059337_9771" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9774" class="">si
-0.035697193 -0.035697193 -0.035697193<o:p id="yui_3_16_0_1_1450677059337_9776" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9779" class="">si
0.208182292 0.208182292 0.208182292<o:p id="yui_3_16_0_1_1450677059337_9781" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9784" class="">End
of Final coordinate<o:p id="yui_3_16_0_1_1450677059337_9786" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9789" class=""><o:p id="yui_3_16_0_1_1450677059337_9791" class=""> </o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9794" class="">My
input file has <o:p id="yui_3_16_0_1_1450677059337_9796" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9799" class=""><o:p id="yui_3_16_0_1_1450677059337_9801" class=""> </o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9804" class="">ibrav=0
nat=2 ntyp=2<o:p id="yui_3_16_0_1_1450677059337_9806" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9809" class=""><o:p id="yui_3_16_0_1_1450677059337_9811" class=""> </o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9814" class="">CELL
PARAMETER cubic<o:p id="yui_3_16_0_1_1450677059337_9816" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9819" class="">-7.5000
0.0000 7.5000<o:p id="yui_3_16_0_1_1450677059337_9821" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9824" class="">0.0000
7.5000 7.5000<o:p id="yui_3_16_0_1_1450677059337_9826" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9829" class="">-7.5000
7.5000 0.0000<o:p id="yui_3_16_0_1_1450677059337_9831" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9834" class=""><o:p id="yui_3_16_0_1_1450677059337_9836" class=""> </o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9839" class="">How exactly do we derive our celldm(1) and how do we convert to bohr<o:p id="yui_3_16_0_1_1450677059337_9841" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" class=""><br></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" id="yui_3_16_0_1_1450677059337_9844" class="">Do we need to convert the atomic position from alat to Bohr or Angstrom<o:p id="yui_3_16_0_1_1450677059337_9846" class=""></o:p></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class=""><span style="font-size: 11pt; font-family: Helvetica, sans-serif;" class=""><br></span></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class="" dir="ltr"><font face="Helvetica, sans-serif" id="yui_3_16_0_1_1450677059337_11772"><span style="font-size: 14.6666669845581px;" id="yui_3_16_0_1_1450677059337_11773">must i use bohr as the unit of CELL PARAMETERS or i can use Angstrom and declare it as CELL PARAMETER(angstrom) </span></font></div><div style="margin: 1.2pt 0in;" id="yui_3_16_0_1_1450677059337_4051" class="" dir="ltr"><font face="Helvetica, sans-serif"><span style="font-size: 14.6666669845581px;"><br></span></font></div><div>
</div><div class="" dir="ltr" id="yui_3_16_0_1_1450677059337_9848"><br></div><div class="" dir="ltr" id="yui_3_16_0_1_1450677059337_9848"><o:p class="" id="yui_3_16_0_1_1450677059337_11042">Agbaoye Ridwan Olamide</o:p></div><div class="" dir="ltr" id="yui_3_16_0_1_1450677059337_9848"><o:p class="" id="yui_3_16_0_1_1450677059337_11041">Federal University of Agriculture, Abeokuta</o:p></div><div class="" dir="ltr" id="yui_3_16_0_1_1450677059337_9848"><o:p class="">M.Sc.(in view)</o:p></div><div class="" dir="ltr" id="yui_3_16_0_1_1450677059337_9848"><o:p class="">agbaoyeridwan@yahoo.com</o:p></div></div></body></html>