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Hi Gavin,</div>
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Thank you very much for detailed explanation. I am indeed using intel 2016.0.3.210. Could you please let me know which version is the least buggy version? </div>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">I am not sure if the problem is with lapwso. All the output files from lapw1 and </span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">lapwso
(case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines:</span></div>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">----------</span></div>
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<div>case.scf2up</div>
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<div> TEMP.-SMEARING WITH 0.00500 Ry</div>
<div> -S / Kb = -5.64060904</div>
<div> -(T*S)/2 = -0.00705076</div>
<div> Chem Pot = 0.25857200</div>
<div> Bandranges (emin - emax) and occupancy:</div>
<div>:WARN :BAN00001: 1 -9.849452 -7.837911 1.00000000</div>
<div>------------</div>
<br>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"><br>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with
different systems </span><span style="font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; font-size: 16px; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">with spin-orbit coupling</span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"> (some </span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">supercells
containing</span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"> </span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">more </span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">than
25</span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">0 atoms) but I didn't have problem with this version of intel.</span></div>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">Thanks,</span></div>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">Fhokrul</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Thursday, April 19, 2018 2:55 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation</font>
<div> </div>
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<blockquote type="cite">
<div style="color:rgb(0,0,0); background-color:rgb(255,255,255)"><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Thanks, for the reply. I am using intel 2016. I did apply the patch
<span style="color:rgb(0,0,0); font-family:courier,"courier new",monospace; font-size:14.875px; font-style:normal; font-weight:400">
get_nloat.patch </span>in SRC_lapwso but I still have the same problem.</span></div>
</blockquote>
<br>
Which 2016 ifort? I haven't used Update 3 (16.0.3.210) but that version seemed particularly bad in mailing list posts probably because of the unformatted file I/O bug [
<a class="x_moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3">
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3</a> ].<br>
<br>
Every so often it happens to me that I think I recompiled a change to the code, but I make as mistake and the change doesn't get compiled into the executable. Though, maybe this doesn't happen to you. When I get paranoid about that, I remove the existing
<font color="#006600">executable</font> and <font color="#663300">.o</font> files using '<font color="#000099">make clean</font>'.<br>
<br>
In this case for example:<br>
<br>
username@computername:~/Desktop$ cd $WIENROOT<br>
username@computername:~/WIEN2k$ ls -l lapwso<br>
-rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso<br>
username@computername:~/WIEN2k$ <font color="#006600">rm lapwso</font><br>
username@computername:~/WIEN2k$ cd SRC_lapwso<br>
username@computername:~/WIEN2k/SRC_lapwso$ <font color="#000099">make clean</font><br>
rm -f *<font color="#663300">.o</font> _tmp_.* *.P .real .complex .sequential .parallel *.mod<br>
username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f<br>
-rw-rw-r-- 1 username username 682 Apr 2 2014 get_nloat.f<br>
username@computername:~/WIEN2k/SRC_lapwso$ wget <a class="x_moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch">
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch</a><br>
...<br>
username@computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f get_nloat.patch <br>
patching file get_nloat.f<br>
username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f<br>
-rw-rw-r-- 1 username username 1782 Apr 18 20:12 get_nloat.f <font color="#ff0000">
<- Notice how the </font><font color="#ff0000">get_nloat.f file changes from </font>
<font color="#ff0000">682 to</font><font color="#ff0000"> 1782 after the patch </font>
<br>
username@computername:~/WIEN2k/SRC_lapwso$ cd ..<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
Selection: R<br>
...<br>
***********************************************************************<br>
* Compile/Recompile programs *<br>
***********************************************************************<br>
<br>
A Compile all programs<br>
S Select program<br>
<br>
Q Quit<br>
<br>
Selection: S<br>
Which program to recompile? lapwso<br>
...<br>
Compile time errors (if any) were:<br>
<br>
<br>
Check file compile.msg in the corresponding SRC_* directory for the <br>
compilation log and more info on any compilation problem.<br>
<br>
Press RETURN to continue<br>
...<br>
username@computername:~/WIEN2k$ ls -l lapwso<br>
-rwxrwxr-x 1 username username 1520752 Apr 18 20:16 lapwso <font color="#ff0000">
<- Notice how </font><font color="#ff0000">the lapwso file size decreases from 1533555 to 1520752. However, file sizes for the executable generated by the compiler specifically for your system might be of different sizes.<br>
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