<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><div>Per my previous message ----</div><div>Why is case.intra always empty after I run x joint with SWITCH=6?</div><div><br></div><div>Thanks,</div><div><br></div><div>Jianxin</div><div><br></div>Dear Jailton, Prof. Blaha and other wien2k users,</span></font> <div><br></div><div><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><font class="Apple-style-span" size="4"><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">I saw Jailton's answer to the question raised by</span></font><span class="Apple-style-span" style="font-size: 16px;"> </span></font><span class="Apple-style-span" style="font-family: Times; font-style: italic; "><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 16px;">Amy Lazicki </span></font></span><span class="Apple-style-span" style="font-family: Times; "><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 16px;">about how to run x kram.</span></font></span><span class="Apple-style-span" style="font-family: Times; font-size: 16px; "> </span></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">I encountered the similar difficulty even if I put in two plasma frequencies in the case.inkram. </span></font></div><div><span class="Apple-style-span" style="font-family: Times; font-size: 16px; ">As follows are my input files. I am using wien2k.08.3. </span></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">There are no errors appearing in running x optic and x joint. </span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">The error appearing in the stage of x kram is attached immediately below. </span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">It occurs when I chose 1 for the option in the 3rd line (add intraband contributions). It complains with syntax error in case.inkram. </span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">I couldn't figured out the reason. [If I chose 0 for this option, x kram runs ok.] Please note I have already run x joint </span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><span class="Apple-style-span" style="font-family: Helvetica; font-size: 12px; "><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px; ">with SWITCH=6 to get the plasma frequency and then </span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">run again x joint with SWITCH=4. </span></font></div></span></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><span class="Apple-style-span" style="font-family: Times; font-size: 16px; ">Your help is appreciated. </span></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">Jianxin</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div>############################################################################################################</div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">1/ case.inop</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><div>99999 1 number of k-points, first k-point</div><div>-5.0 2.2 Emin, Emax for matrix elements</div><div>2 number of choices (columns in *outmat) - 0: MME into case.mme</div><div>1 Re xx</div><div>3 Re zz</div><div>OFF ON/OFF writes MME to unit 4</div><div><br></div></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">2/ case.injoint</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"> 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"> 0.0000 0.00100 2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">eV : output units eV / ryd / cm-1</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"> 4 : SWITCH</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"> 2 : NUMBER OF COLUMNS</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"> 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">ONLY)</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"> </span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;">3/ case.inkram</span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><div> 0.1 Gamma: broadening of interband spectrum</div><div> 0.0 energy shift (scissors operator)</div><div> 1 add intraband contributions? yes/no: 1/0</div><div> 4.2449 4.6764 plasma frequencies (from joint, opt 6)</div><div> 0.20 Gammas for Drude terms</div><div><br></div></span></font></div><div><br></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><span class="Apple-style-span" style="font-family: Helvetica; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; "><pre style="font-family: Courier, fixed; "> xx
zz
Energy units: [eV]
Lorentzian broadening with gamma: 0.100000000000000 [eV]
2001 data points
ENERGY INCREMENT: 1.361000000000000E-002
Message Catalog System: corrupt file.Message Catalog System: corrupt file.forrtl: severe (59): list-directed I/O syntax error, unit 5, file /Users/jxzhu/PtHeavy/PtHeavy.inkram
Image PC Routine Line Source
kram 00069CD1 Unknown Unknown Unknown
kram 00069123 Unknown Unknown Unknown
kram 0003F15E Unknown Unknown Unknown
kram 00015FA6 Unknown Unknown Unknown
kram 00015BA2 Unknown Unknown Unknown
kram 0002C439 Unknown Unknown Unknown
kram 0002AF4A Unknown Unknown Unknown
kram 000077A0 Unknown Unknown Unknown
kram 00002042 Unknown Unknown Unknown
kram 00001FFC Unknown Unknown Unknown
kram 00001F29 Unknown Unknown Unknown
Unknown 00000002 Unknown Unknown Unknown
0.003u 0.001s 0:00.00 0.0% 0+0k 0+1io 16pf+0w
error: command /Users/jxzhu/wien2k.08.3/kram kram.def failed</pre></span></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% </div><span class="Apple-style-span" style="font-family: Times; font-size: 16px; "><pre>Dear Amy,
For crystals having cubic symmetry one only needs to calculate the
optical properties along one direction. So, I see no reason to
have two components in case.inop file. If you do so, you should have
2 plasma frequencies in the case.inkram file. This is the reason the program
crashes.
Best regards,
Jailton</pre></span></div>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></body></html>