<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span>Hello,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>Is there any chance that anyone has an insight on this restart problem in phcg v5.02 which generated some mpi error as mentioned in my earlier thread? </span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style:
normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>If not, i will probably have to try the ph or use VASP instead. Any suggestions will be very much appreciated.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>Thanks,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color:
transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>wee liat</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>Carnegie Mellon Uni</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, 'Helvetica
Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Saturday, January 4, 2014 12:56 PM, weeliat <owl1sg@yahoo.com> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv6619207500"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><div id="yiv6619207500"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><div id="yiv6619207500"><div id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_28605"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_28461" id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_28604" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,
'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><div id="yiv6619207500"><div id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_26255"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_26113 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28462" id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_26254" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><div id="yiv6619207500"><div id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23929"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23751 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26114 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28463" id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23928" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande',
sans-serif; font-size: 12pt;"><div id="yiv6619207500"><div id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13642"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13497" id="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13641" style="background-color:rgb(255, 255, 255);"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23753 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26116 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28465" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><span id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_16">Dear All,</span></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13498 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23754 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26117 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28466"
id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;"><span id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_19"><br clear="none"></span></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13499 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23755 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26118 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28467" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;"><span id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_22">Thanks for the reply. I have since compiled v5.0.2 but got the
same error upon restart.</span></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13500 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23756 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26119 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28468" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;"><span id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_28"><br clear="none" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_34"></span></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13501 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23757 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26120 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28469" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica
Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;"><span id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_31">The initial output from the phcg run is shown below. I stopped it prematurely to test the restart capability:</span></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13502 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23758 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26121 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28470" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent; font-style: normal;"><span id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_40" style="font-size:12pt;"><br clear="none" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_46"></span></div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23760 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26123 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28472" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23761 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26124 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28473" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Program PHCG
v.5.0.2 (svn rev. 9392) starts on 3Jan2014 at 13:20:23 </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23762 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26125 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28474" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23763 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26126 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28475" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> This program is part of the open-source Quantum ESPRESSO suite</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23764 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26127 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28476" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> for quantum simulation of materials; please cite</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23765 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26128 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28477" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23766 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26129 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28478" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> URL http://www.quantum-espresso.org", </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23767 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26130 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28479" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> in publications or presentations arising from this work. More details at</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23768 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26131 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28480" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> http://www.quantum-espresso.org/quote.php</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23769 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26132 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28481" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23770 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26133
yiv6619207500yui_3_13_0_ym1_1_1388855276675_28482" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Parallel version (MPI), running on 32 processors</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23771 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26134 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28483" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> R & G space division: proc/nbgrp/npool/nimage = 32</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23772 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26135
yiv6619207500yui_3_13_0_ym1_1_1388855276675_28484" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23773 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26136 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28485" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Info: using nr1, nr2, nr3 values from input</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23774 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26137 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28486" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10"
style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23775 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26138 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28487" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Info: using nr1s, nr2s, nr3s values from input</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23776 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26139 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28488" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande',
sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23777 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26140 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28489" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> IMPORTANT: XC functional enforced from input :</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23778 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26141 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28490" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;">
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23779 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26142 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28491" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> EXX-fraction = 0.00</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23780 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26143 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28492" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;
background-color: transparent;">
Any further DFT definition will be discarded</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23781 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26144 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28493" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Please, verify this is what you really want</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23782 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26145 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28494" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23783 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26146 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28495" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> file H.pz-vbc.UPF: wavefunction(s) 1S renormalized</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23784 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26147 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28496" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23785
yiv6619207500yui_3_13_0_ym1_1_1388855276675_26148 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28497" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Parallelization info</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23786 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26149 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28498" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> --------------------</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23787 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26150 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28499"
id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> sticks: dense smooth PW G-vecs: dense smooth PW</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23788 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26151 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28500" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Min 1118 1118 280 159290 159290 19920</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23789 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26152 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28501" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Max 1120 1120
282 159300 159300 19926</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23790 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26153 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28502" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Sum 35781 35781 8969 5097465 5097465 637483</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23791 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26154 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28503" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial,
'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> Tot 17891 17891
4485</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23792 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26155 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28504" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23793 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26156 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28505" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23794 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26157
yiv6619207500yui_3_13_0_ym1_1_1388855276675_28506" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** Starting Conjugate Gradient minimization ***</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23795 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26158 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28507" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** pol. # 1 : 138 iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23796 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26159
yiv6619207500yui_3_13_0_ym1_1_1388855276675_28508" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** pol. # 2 : 138 iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23797 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26160 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28509" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** pol. # 3 : 136 iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23798 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26161 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28510"
id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23799 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26162 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28511" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;">ATOMIC_POSITIONS</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23800 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26163 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28512" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida
Grande', sans-serif; font-size: 12pt; background-color: transparent;">Se 0.000244440 0.000055869 0.221532863</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23801 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26164 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28513" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;">Co -0.000378387 0.106617176 0.320298820</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23802 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26165 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28514" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;
background-color: transparent;">Se
0.142919561 0.083743738 0.333072366</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23803 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26166 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28515" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;">P 0.010001498 0.214824211 0.249814145</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23804 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26167 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28516" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><span
id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_391" style="background-color:transparent;font-size:12pt;">.(edited)</span><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23806 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26169 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28518" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;">.</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23807 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26170 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28519" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><span
id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_14" style="background-color:transparent;font-size:12pt;">.</span><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23809 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26172 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28521" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;">.</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23810 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26173 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28522" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** Starting Conjugate Gradient
minimization ***</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23811 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26174 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28523" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> d2ion: alpha = 0.50</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23812 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26175 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28524" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 1 : using asr</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23813 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26176 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28525" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 2 : using asr</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23814 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26177 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28526" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 3 : using asr</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23815
yiv6619207500yui_3_13_0_ym1_1_1388855276675_26178 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28527" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 4 : 126 iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23816 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26179 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28528" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 5 : 124 iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23817 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26180
yiv6619207500yui_3_13_0_ym1_1_1388855276675_28529" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 6 : 126
iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23818 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26181 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28530" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"> *** mode # 7 : 118 iterations</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23819 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26182 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28531" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt; background-color: transparent;"><br clear="none" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_394"></div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13580 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23820 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26183 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28532" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;"><br clear="none" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_397"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13581 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23821 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26184 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28533" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent;
font-style: normal;">Everything in the initial run seems fine. The restart phcg.x ouput shows
this:</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Program PHCG v.5.0.2 (svn rev. 9392) starts on 4Jan2014 at
12:29:52 </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> This program is part of the open-source Quantum ESPRESSO suite</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> for quantum simulation of materials; please cite</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> URL http://www.quantum-espresso.org", </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> in publications or presentations arising from this work. More details at</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> http://www.quantum-espresso.org/quote.php</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582"
id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Parallel version (MPI), running on 32 processors</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> R & G space division: proc/nbgrp/npool/nimage = 32</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Info: using nr1, nr2, nr3 values from input</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10"
style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Info: using nr1s, nr2s, nr3s values from input</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> IMPORTANT: XC functional enforced from input :</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)</div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> EXX-fraction = 0.00</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Any further DFT definition will be discarded</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Please, verify this is what you really want</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582"
id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> file H.pz-vbc.UPF: wavefunction(s) 1S renormalized</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Parallelization info</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> --------------------</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> sticks: dense
smooth PW G-vecs: dense smooth PW</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Min 1118 1118 280 159290 159290 19920</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Max 1120 1120 282 159300 159300 19926</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Sum
35781 35781 8969 5097465 5097465 637483</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> Tot 17891 17891 4485</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13582" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"> </div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23856 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26219 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28568" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_26" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;"><br clear="none"></div></div><div
class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23857 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26220 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28569" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;">The output stops here with a error msg from the pbs:</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23858 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26221 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28570" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; background-color: transparent; font-style: normal;"><br
clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;">An error occurred in MPI_Allreduce</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;">on communicator MPI COMMUNICATOR 9 SPLIT FROM 7</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;">MPI_ERR_TRUNCATE: message truncated</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_13583" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_10" style="background-color:transparent;">MPI_ERRORS_ARE_FATAL (your MPI job will now
abort)</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23864 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26227 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28576" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_136" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23865 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26228 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28577" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_136" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;">I am not sure if this error is due to my compilers or mpi software (seems less probable as the initial run is ok) or is there something with the restart function in
phcg?</div><div class="yiv6619207500yqt9096036150" id="yiv6619207500yqtfd32221"><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23866 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26229 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28578" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_136" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23867 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26230 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28579" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_136" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;">Thanks,</div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23868
yiv6619207500yui_3_13_0_ym1_1_1388855276675_26231 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28580" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_136" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;"><br clear="none"></div><div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_23869 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26232 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28581" id="yiv6619207500yui_3_13_0_ym1_10_1388855276675_136" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px; font-style: normal;">wee liat</div></div></div><div class="yiv6619207500yqt9096036150" id="yiv6619207500yqtfd09945"><div class="yiv6619207500yqt2449248197" id="yiv6619207500yqt21025"><div class="yiv6619207500yqt0476330912" id="yiv6619207500yqt45187"><div
class="yiv6619207500yqt3649058825" id="yiv6619207500yqt20199"><div class="yiv6619207500yqt2169872247" id="yiv6619207500yqt63350"><div class="yiv6619207500yqt5125811141 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23870 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26233 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28582" id="yiv6619207500yqt10174" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><div class="yiv6619207500yahoo_quoted" id="yiv6619207500yui_3_13_0_ym1_7_1388855276675_12" style="display: block;"> <br clear="none"> <br clear="none"> <div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_4080 yiv6619207500yui_3_13_0_ym1_1_1388855276675_13585 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23872 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26235 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28584" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica,
Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div class="yiv6619207500yui_3_13_0_ym1_1_1388855276675_4081 yiv6619207500yui_3_13_0_ym1_1_1388855276675_13586 yiv6619207500yui_3_13_0_ym1_1_1388855276675_23873 yiv6619207500yui_3_13_0_ym1_1_1388855276675_26236 yiv6619207500yui_3_13_0_ym1_1_1388855276675_28585" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"><br clear="none"></div> </div> </div> </div></div></div></div></div></div> </div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><br></div> </div> </div> </div> </div></body></html>