<html><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:8pt"><div><span>Dear Sir </span></div><div style="color: rgb(0, 0, 0); font-size: 11px; font-family: verdana, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span>I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up</span></div><div style="color: rgb(0, 0, 0); font-size: 11px; font-family: verdana, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span>and it give this error. Why the calculation show problem in </span><span style="font-size: 8pt;">Nd3Si1.25Se7.energyup thoup I used -p</span></div><div style="color: rgb(0, 0, 0); font-size: 8pt; font-family: verdana, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span style="font-size: 8pt;"><br></span></div><div style="background-color: transparent;">forrtl:
severe (24): end-of-file during read, unit 30, file /auto/scratch/khan/job_3984107.arien.ics.muni.cz/Nd3Si1.25Se7/<span>Nd3Si1.25Se7.energyup</span></div><div style="background-color: transparent;">Image PC Routine Line Source</div><div style="background-color: transparent;">lapw2c 000000000061249A Unknown Unknown Unknown</div><div style="background-color: transparent;">lapw2c 0000000000610F96 Unknown Unknown Unknown</div><div style="background-color: transparent;">lapw2c 00000000005BAF80 Unknown
Unknown Unknown</div><div style="background-color: transparent;">lapw2c 00000000005753FF Unknown Unknown Unknown</div><div style="background-color: transparent;">lapw2c 0000000000574907 Unknown Unknown Unknown</div><div style="background-color: transparent;">lapw2c 0000000000594996 Unknown Unknown Unknown</div><div style="background-color: transparent;">lapw2c 0000000000432A5E fermi_ 43 fermi_tmp_.F</div><div style="background-color: transparent;">lapw2c
0000000000473A83 MAIN__ 296 lapw2_tmp_.F</div><div style="background-color: transparent;">lapw2c 000000000040418C Unknown Unknown Unknown</div><div style="background-color: transparent;">libc.so.6 00002B2A06156C8D Unknown Unknown Unknown</div><div style="background-color: transparent;">lapw2c 0000000000404089 Unknown Unknown Unknown</div><div style="background-color: transparent;"><span></span></div><div style="background-color: transparent;">~</div><div><br></div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div style="font-family: verdana, helvetica,
sans-serif; font-size: 8pt;"> <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 Thursday, February 6, 2014 9:48 AM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container">Hi,<br clear="none"><br clear="none">For a parallel calculation (-p), the orbitals energies are printed<br clear="none">in case.energyup_1, case.energyup_2, etc. (the same for dn).<br clear="none"><br clear="none"><div class="yqt3936402737" id="yqtfd78514"><br clear="none">On Thu, 6 Feb 2014, Saleem Ayaz wrote:<br clear="none"><br clear="none">> Dear users <br clear="none">> I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. <br clear="none">> I used the command runsp_lapw -p -ec 0.00001 -orb and converged the energy. The calculations<br
clear="none">> are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. <br clear="none">> Please help me what is the problem.<br clear="none">> <br clear="none">></div><br>_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt3936402737" id="yqtfd08374"><br clear="none"></div><br><br></div> </div> </div>
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