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<p><font face="Times New Roman">A couple comments:</font></p>
<p><font face="Times New Roman">1) To remove the "<font
color="#ff0000">emacs: Command not found</font>", you could
install emacs. For example, something like "sudo apt-get
install emacs25" on Ubuntu [
<a class="moz-txt-link-freetext" href="https://askubuntu.com/questions/851633/emacs-25-on-ubuntu-16-10">https://askubuntu.com/questions/851633/emacs-25-on-ubuntu-16-10</a>
]. Or in .bashrc, you could change</font></p>
<p><font face="Times New Roman">export EDITOR="emacs"</font></p>
<font face="Times New Roman">to another text editor like vi (or
gedit, nano, etc.)</font><font face="Times New Roman"><font
face="Times New Roman"> [
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Category:Linux_text_editors">https://en.wikipedia.org/wiki/Category:Linux_text_editors</a> ]<br>
</font></font><br>
<font face="Times New Roman"><font face="Times New Roman">export
EDITOR="vi"</font></font><br>
<p><font face="Times New Roman">2) WIEN2k 18.2 should have:</font></p>
<p><font face="Times New Roman">username@computername:~$ cat
$WIENROOT/WIEN2k_VERSION<br>
WIEN2k_18.2 (Release 17/7/2018)<br>
username@computername:~$ grep "The program symmetso"
$WIENROOT/initso_lapw<br>
The program symmetso <font color="#ff6600">detects</font> the
proper symmetry and creates new struct and<br>
</font></p>
<p><font face="Times New Roman">The misspelled "<font
color="#ff6600">dedects</font>" indicates that you are likely
using an older WIEN2k version. Older versions had some issues
with or improvements made for spin orbit (SO) calculations.
Full details can be found on the WIEN2k updates page [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ]. For
example:</font></p>
<p><font face="Times New Roman">VERSION_18.1: 1.6.2018</font></p>
<p><font face="Times New Roman">...</font></p>
<p><font face="Times New Roman">SRC_symmetso: extensive fixes for
writing correct files with modified symmetry. Corrects also r2v,
vresp files (if present); tol=1.e-4<br>
</font></p>
<div class="moz-cite-prefix">On 11/8/2018 2:45 AM, Anup Shakya
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMp+1sNw5uN9Rd-AD75vD34+q4HviBseA8K+A-3p=o3QfYjQnw@mail.gmail.com">
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<div>Dear Prof. Blaha,</div>
<div><br>
</div>
<div>I have used the following structure file for
non-magnetic calculations with U and J. The U and
J was used for the Sm atom and the calculations
were fine. I performed the calculations using
runsp_c_lapw -orb -p.<br>
</div>
<div><br>
</div>
<div>Title<br>
P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m<br>
MODE OF CALC=RELA unit=ang<br>
7.812131 7.812131 7.812131 90.000000 90.000000
90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 2<br>
Sm1 NPT= 781 R0=0.00001000 RMT=
2.50000 Z: 62.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.20700000 Y=0.50000000 Z=0.50000000<br>
MULT= 6 ISPLIT=-2<br>
-2: X=0.79300000 Y=0.50000000 Z=0.50000000<br>
-2: X=0.50000000 Y=0.20700000 Z=0.50000000<br>
-2: X=0.50000000 Y=0.79300000 Z=0.50000000<br>
-2: X=0.50000000 Y=0.50000000 Z=0.20700000<br>
-2: X=0.50000000 Y=0.50000000 Z=0.79300000<br>
B 1 NPT= 781 R0=0.00010000 RMT=
1.61 Z: 5.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
0.0000000 1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000<br>
48 NUMBER OF SYMMETRY OPERATIONS</div>
<div><br>
</div>
<div>After this I performed GGA+SOC+U calculations.
The direction of magnetization is chosen along
001. (Even if I change the direction of
magnetization to 010 or 100 the structure files
looks the same as below). <br>
</div>
<div><br>
</div>
<div>Title s-o
calc. M|| 0.00 0.00 1.00<br>
P 3 221<br>
RELA<br>
7.812131 7.812131 7.812131 90.000000 90.000000
90.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT=-2<br>
Sm1 NPT= 781 R0=.000010000 RMT=
2.50000 Z: 62.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.20700000 Y=0.50000000 Z=0.50000000<br>
MULT= 4 ISPLIT= 8<br>
-2: X=0.79300000 Y=0.50000000 Z=0.50000000<br>
-2: X=0.50000000 Y=0.20700000 Z=0.50000000<br>
-2: X=0.50000000 Y=0.79300000 Z=0.50000000<br>
B 1 NPT= 781 R0=.000100000 RMT=
1.61000 Z: 5.00000<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
0.0000000 1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM -3: X=0.50000000 Y=0.50000000 Z=0.20700000<br>
MULT= 2 ISPLIT=-2<br>
-3: X=0.50000000 Y=0.50000000 Z=0.79300000<br>
B 1 NPT= 781 R0=.000100000 RMT=
1.61000 Z: 5.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
16 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.0000000<br>
0 1 0 0.0000000<br>
0 0 1 0.0000000</div>
<div>The command that I used is <br>
</div>
<div>initso_lapw</div>
<div>Magnetization direction 0 0 1, Emax default 5
Ryd<br>
</div>
<div>-->Add RLO for NONE, ALL, CHOOSE elements?
(N/a/c) : c<br>
p-Energy parameters for Sm1 atom is :<br>
1 -1.58 0.002 CONT 1<br>
1 0.30 0.000 CONT 1<br>
</div>
<div>No RLO chosen for B atom</div>
<div>In spinpolarized case SO may reduce symmetry. <br>
The program symmetso <font color="#ff6600">dedects</font>
the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become
inequivalent in some cases). <br>
</div>
<div>Do you have a spinpolarized case (and want to
run symmetso) ? (y/N)y<br>
90.0000000000000 90.0000000000000
1.57079632679490 T<br>
1.00000000000000 0.000000000000000E+000
0.000000000000000E+000<br>
6.123233995736766E-017 1.00000000000000
0.000000000000000E+000<br>
6.123233995736766E-017 6.123233995736766E-017
1.00000000000000 <br>
0.1u 0.0s 0:00.27 74.0% 0+0k 2232+4776io 6pf+0w<br>
<font color="#ff0000">emacs: Command not found.</font><br>
A new structure for SO calculations has been
created (_so).<br>
If you commit it will create new
smb6UJ7eV.struct, in1(c), in2c, inc,<br>
clmsum/up/dn, vspup/dn and vnsup/dn files.
(Please SAVE any previous<br>
calculations)<br>
NOTE: Files for -orb
(smb6UJ7eV.indm(c),inorb,dmatup/dn) must be
adapted manually<br>
Do you want to use the new structure for SO
calculations ? (y/N)y<br>
We run KGEN to generate a new kmesh for the SO
calculation:<br>
Number of Kpoint in smb6UJ7eV.klist is : 1000</div>
<div>Spinorbit is now ready to run.<br>
</div>
<div>Then I used the following command:<br>
</div>
<div>runsp_c_lapw -so -orb -p.</div>
<div><br>
</div>
<div>If you need any more information, then please
let me know. Looking forward to hearing from you.</div>
<div><br>
</div>
<div>Sincerely,</div>
<div>
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<div dir="ltr" style="font-size:12.8px"><font
color="#333333"><font face="tahoma,
sans-serif">Anup Pradhan Sakhya
(Ph.D.)</font></font></div>
<div dir="ltr" style="font-size:12.8px"><font
face="tahoma, sans-serif"
color="#333333">Visiting Post-Doctoral
Fellow</font></div>
<div dir="ltr" style="font-size:12.8px"><font
face="tahoma, sans-serif"
color="#333333">DCMP&MS, TIFR,
Mumbai</font></div>
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</blockquote>
<br>
<blockquote type="cite"
cite="mid:CAMp+1sNw5uN9Rd-AD75vD34+q4HviBseA8K+A-3p=o3QfYjQnw@mail.gmail.com"></blockquote>
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