<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">Dear </span></span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">Sajjad,</span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, sans-serif; background-color: transparent; font-style: normal; "><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; "><br></span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, sans-serif; background-color: transparent; font-style: normal; "><span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">> I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days
:(</span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; "><br></span></span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, sans-serif; background-color: transparent; font-style: normal; "><span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">In order to avoid such a mistake, you can use init_mbj_lapw script twice. This script automatically (in its second run) edits case.in0 and sets indxc to 28 and copes case.in0 to case.ino_grr and sets indxc to 50 in case.in0_grr. For more information see 4.5.9 section of the users guide.</span></span></div><div></div><div> </div><div>Sincerely yours,<br>S. Jalali<br></div><div style="color: rgb(0, 0, 0); font-size: 16px;
font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div dir="ltr"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Muhammad Sajjad <sajjadpu@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, September 3, 2013 1:15 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Error in mBJGGA<br> </font> </div> <div class="y_msg_container"><br><div id="yiv6657629738"><div dir="ltr">Dear <span style="font-size: 13px; font-family: arial, sans-serif; ">F. Tran</span><div style=""><span style="font-size:
13px; font-family: arial, sans-serif; ">Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days :(</span></div>
<div style=""><span style="font-size: 13px; font-family: arial, sans-serif; "><br></span></div><div style=""><span style="font-size: 13px; font-family: arial, sans-serif; ">True Regards</span></div><div style=""><span style="font-size: 13px; font-family: arial, sans-serif; ">M. Sajjad</span></div>
</div><div class="yiv6657629738gmail_extra"><br><br><div class="yiv6657629738gmail_quote">On Tue, Sep 3, 2013 at 3:57 PM, <span dir="ltr"><<a rel="nofollow" ymailto="mailto:tran@theochem.tuwien.ac.at" target="_blank" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="yiv6657629738gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi,<br>
<br>
you have probably not selected the correct value for indxc in case.in0 or<br>
case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr.<br>
I guess that you did it correctly for 0.25 doping.<br>
<br>
F. Tran<div class="yiv6657629738HOEnZb"><div class="yiv6657629738h5"><br>
<br>
On Tue, 3 Sep 2013, Muhammad Sajjad wrote:<br>
<br>
<blockquote class="yiv6657629738gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear Wien2k users<br>
<br>
I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping<br>
is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no<br>
error, but for 0.75 doping the following error is appearing. <br>
<br>
<br>
[msajjad@msajjad SCF75]$ runsp_lapw -cc 0.00001 -in1new 2 -i 100 -NI<br>
forrtl: severe (24): end-of-file during read, unit 60, file<br>
/home/msajjad/3rdpaper/MgVTe/<u></u>SCF75/SCF75.inhf<br>
Image PC Routine Line Source <br>
lapw0 00000000005405AD Unknown Unknown Unknown<br>
lapw0 000000000053F0B5 Unknown Unknown Unknown<br>
lapw0 00000000004DF760 Unknown Unknown Unknown<br>
lapw0 000000000049E7AA Unknown Unknown Unknown<br>
lapw0 000000000049DFA0 Unknown Unknown Unknown<br>
lapw0 00000000004BDE9C Unknown Unknown Unknown<br>
lapw0 0000000000441273 MAIN__ 255 lapw0.F<br>
lapw0 0000000000403BAC Unknown Unknown Unknown<br>
libc.so.6 00000034BF01ECDD Unknown Unknown Unknown<br>
lapw0 0000000000403AA9 Unknown Unknown Unknown<br>
<br>
> stop error<br>
<br>
<br>
Please help me to overcome this problem.<br>
<br>
With thanks<br>
M. Sajjad<br>
<br>
</blockquote>
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