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<div class="moz-cite-prefix">The calculation in
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf">http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf</a> is from
an older version of WIEN2k. So it probably cannot be reproduced
exactly with the latest WIEN2k version (14.2), but you should be
able to get a result close to it. <br>
<br>
Try the attached script that gave me 0.441 Ry with WIEN2k 14.2,
which is quite close to the 0.438 Ry.<br>
<br>
At least on my system, the entire calculation ran from the
beginning to the end by executing the script in a terminal using:<br>
<br>
username@computername:~/wiendata$ mv NiO.sh.txt NiO.sh<br>
username@computername:~/wiendata$ dos2unix NiO.sh<br>
username@computername:~/wiendata$ chmod 777 NiO.sh<br>
username@computername:~/wiendata$ ./NiO.sh<br>
...<br>
in 1 files:<br>
NiO.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.4780996800<br>
NiO.scf::3DD001: 3D* 0.109629972 Ry<br>
NiO.scf::3D 001: 3D 0.126221709 Ry<br>
in 1 files:<br>
NiO.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.5181842639<br>
NiO.scf::3DD001: 3D* -0.292400769 Ry<br>
NiO.scf::3D 001: 3D -0.274004694 Ry<br>
F_eff =
(4*0.109629972+5*0.126221709)/9-(4*-0.292400769+5*-0.274004694)/9-0.4780996800+0.5181842639<br>
<br>
F_eff = .4411129148 Ry<br>
<br>
If you open the attached file in a text editor (e.g., gedit
NiO.sh), you can see that it contains mostly just a list of WIEN2k
and Linux commands that could be entered into a terminal.<br>
<br>
On 6/16/2016 6:40 AM, SOHAN LAL wrote:<br>
</div>
<blockquote cite="mid:1466074816.S.45663.21374.f4mail-235-241.rediffmail.com.1466080845.455@webmail.rediffmail.com" type="cite"><span style="font-family: sans-serif; font-size: 14px;
background-color: rgb(255, 255, 255);">Respected Dr. P. Blaha</span><span style="font-family: sans-serif; font-size: 14px;
background-color: rgb(255, 255, 255);">,</span>
<div><font face="sans-serif"><span style="font-size: 14px;"><br>
</span></font>
<div style="position: static; font-family: sans-serif;
font-size: 14px; background-color: rgb(255, 255, 255);
background-repeat: no-repeat;"> Thank you for your
reply. I tried to reproduce the effective U for NiO according
to the procedure given in the textbook section of <a moz-do-not-send="true" href="http://wien2k.at" target="_blank" rel="external">wien2k.at</a>. I computed the
value of U=0.09 Ry, which is much less than as mentioned in
notes where U=0.438 Ry. I think some mistake may be done in
modifying the various files like in1, in2 and inc etc. I have
attached the separate file containing these modified files and
the procedure to calculate U. Please shed a light on this. I
shall be thankful to you for your kindness.</div>
<div style="position: static; font-family: sans-serif;
font-size: 14px; background-color: rgb(255, 255, 255);
background-repeat: no-repeat;">Thanks & Regards</div>
<div style="position: static; font-family: sans-serif;
font-size: 14px; background-color: rgb(255, 255, 255);
background-repeat: no-repeat;">Sohan</div>
</div>
</blockquote>
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