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Try a setrmt reduction of 5%. I didn't run the entire calculation,
but it seems to start off well with that:<br>
<br>
<font color="#999999">username@computername:~/Desktop$</font> cd
~/wiendata<br>
<font color="#999999">username@computername:~/wiendata$</font> mkdir
NiO<br>
<font color="#999999">username@computername:~/wiendata$</font> cd
NiO<br>
<font color="#999999">username@computername:~/wiendata/NiO$</font>
makestruct_lapw<br>
<font color="#999999">...</font><br>
<font color="#999999">TITLE :</font>NiO<br>
<font color="#999999">...</font><br>
<font color="#999999">Would you like to enter Spacegroup or Lattice
(S/L)(def=S)?</font> S<br>
<font color="#999999">SPACE GROUP: (type ENTER or give first LETTER
for a list) <br>
give SPACE GROUP as SYMBOL or NUMBER:</font> 225<br>
<font color="#999999"> Info: space group is : 225 F Fm-3m -F4;2;3<br>
<br>
Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):</font>b<br>
<font color="#999999">Lattice PARAMETERS as a b c (1 or 3 numbers -
if you specify only 1 number, a cubic system is assumed):</font><br>
7.664157<br>
<font color="#999999">ANGLES BETWEEN lattice vectors, as alpha beta
gamma (def=90.0 90.0 90.0):</font>90 90 90<br>
<font color="#999999">NUMBER INEQUEVALENT ATOMS :</font>2<br>
<font color="#999999">ATOM 1 (ELEMENT):</font> Ni<br>
<font color="#999999">POSITION OF ATOM Ni as X,Y,Z (def=0 0 0) :</font>0
0 0<br>
<font color="#999999">ATOM 2 (ELEMENT):</font> O<br>
<font color="#999999">POSITION OF ATOM O as X,Y,Z (def=0 0 0) :</font>0.5
0.5 0.5<br>
<font color="#999999">...</font><br>
<font color="#999999">SETTING UP SPHERE RadII:<br>
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)</font><br>
5 <font color="#000099"><- Here is where I sent 5% for setrmt</font><br>
<font color="#999999">...<br>
atom Z RMT-max RMT <br>
1 28.0 1.95 1.95 <br>
2 8.0 1.67 1.67 <br>
file init.struct_setrmt generated <br>
rerun setrmt ?(y,N) (def=N): </font><br>
N<br>
<font color="#999999">The file init.struct has been created</font><br>
<br>
<font color="#999999"> for modifications of your input you can also
edit file datastruct and run<br>
Tmaker / setrmt init -r X individually</font><br>
<br>
<font color="#999999">username@computername:~/wiendata/NiO$</font>
cp init.struct NiO.struct<br>
<font color="#999999">username@computername:~/wiendata/NiO$</font>
init_lapw -b -sp<br>
<font color="#999999">...<br>
init_lapw finished ok</font> <br>
<font color="#999999">username@computername:~/wiendata/NiO$</font> x
optimize<br>
<font color="#999999"> ********************************************<br>
GENERATES STRUCT-FILES AND optimize.job<br>
PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:<br>
<br>
[1] VARY VOLUME with CONSTANT RATIO A:B:C<br>
...</font><br>
1<br>
<br>
<font color="#999999">***************************************************<br>
Using
NiO_initial.struct
as template.<br>
***************************************************<br>
<br>
NUMBER OF STRUCTURE CHANGES ?</font><br>
5<br>
<font color="#999999"> PLEASE ENTER VALUE 1 (IN %) </font><br>
-8<br>
<font color="#999999"> PLEASE ENTER VALUE 2 (IN %) </font><br>
-6<br>
<font color="#999999">PLEASE ENTER VALUE 3 (IN %) </font><br>
0<br>
<font color="#999999">PLEASE ENTER VALUE 4 (IN %) </font><br>
6<br>
<font color="#999999">PLEASE ENTER VALUE 5 (IN %) </font><br>
8<br>
<font color="#999999">...</font><br>
<font color="#999999"> Now run optimize.job</font><br>
<br>
<font color="#999999">username@computername:~/wiendata/NiO$</font>
sed -i 's/run_lapw/runsp_lapw/g' optimize.job<br>
<font color="#999999">username@computername:~/wiendata/NiO$</font>
./optimize.job <br>
<font color="#999999">running dstart in single mode<br>
DSTART ENDS<br>
7.1u 0.0s 0:07.21 99.7% 0+0k 0+360io 0pf+0w<br>
...<br>
running dstart in single mode<br>
DSTART ENDS<br>
8.0u 0.0s 0:08.04 99.6% 0+0k 0+376io 0pf+0w<br>
0.0u 0.0s 0:00.03 100.0% 0+0k 0+336io 0pf+0w<br>
clmextrapol_lapw has generated a new NiO.clmdn<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW2 END<br>
LAPW2 END<br>
CORE END<br>
CORE END<br>
MIXER END<br>
in cycle 2 ETEST: 0 CTEST: 0<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW2 END<br>
LAPW2 END<br>
CORE END<br>
CORE END<br>
MIXER END</font><br>
<font color="#999999">...</font><br>
<br>
I have seen a = 4.169 ang [
<a class="moz-txt-link-freetext" href="https://www.researchgate.net/post/How_can_I_calculate_NiO_band_structure_with_Materials_Studio">https://www.researchgate.net/post/How_can_I_calculate_NiO_band_structure_with_Materials_Studio</a>
]. So it might be that your lattice constant a = 4.056 = 7.664157
bohr could be a little too short resulting in the need for a higher
setrmt reduction to avoid overlapping RMT spheres.<br>
<br>
<div class="moz-cite-prefix">On 5/19/2018 3:48 AM, Arvind Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+CaqC4h=E3NLGE66EAKbzcP4KHqGJMn+Fg_qXrH6jgTALCz4w@mail.gmail.com">
<div dir="ltr">
<div><span
style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px;background-color:rgb(255,255,255);float:none;display:inline">Dear
Prof. Blaha and Wien2k users,</span><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255);float:none;display:inline">
<br>
</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255);float:none;display:inline"><br>
</span></div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">
I am trying to volume optimization of NiO
and other related compounds but it shows error during run scf</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><br>
</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">
<pre>ERROR status in NiO_vol___-8.00
> stop error
NN - Error
LAPW0 END
hup: Command not found.
clmextrapol_lapw has generated a new NiO.clmdn
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.08 99.5% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new NiO.clmup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.06 100.0% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new NiO.clmsum
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.07 99.5% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.79 99.4% 0+0k 0+352io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.78 100.0% 0+0k 0+352io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.79 100.0% 0+0k 0+360io 0pf+0w
DSTART ENDS
running dstart in single mode</pre>
<br>
</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">
<div><br>
</div>
<div><br>
</div>
<div>I am running these calculation by Wien2k 17.1 version
compiled in HP laptop having 8GB RAM and 1 TB harddisk with
mkl library with ifort+ cc compiler.</div>
<div><br>
</div>
<div><br>
</div>
<div>NiO struct file as below:</div>
<div>NiO <wbr> <wbr>
<br>
F LATTICE,NONEQUIV.ATOMS: 2
225_Fm-3m <wbr> <br>
MODE OF CALC=RELA unit=ang <wbr>
<br>
7.664157 7.664157 7.664157 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000
Z=0.00000000 <wbr> <br>
MULT= 1 ISPLIT=
2 <wbr> <br>
Ni NPT= 781 R0=0.00005000 RMT= 2.1100 Z:
28.000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000 <wbr> <br>
0.0000000 1.0000000
0.0000000 <wbr> <br>
0.0000000 0.0000000
1.0000000 <wbr> <br>
ATOM 2: X=0.50000000 Y=0.50000000
Z=0.50000000 <wbr> <br>
MULT= 1 ISPLIT=
2 <wbr> <br>
O NPT= 781 R0=0.00010000 RMT= 1.8100 Z:
8.000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000 <wbr> <br>
0.0000000 1.0000000
0.0000000 <wbr> <br>
0.0000000 0.0000000
1.0000000 <wbr> <br>
48 NUMBER OF SYMMETRY OPERATIONS </div>
</div>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Dr. Arvind Kumar
<div>Assistant Professor</div>
<div>Department of Physics</div>
<div>Atma Ram Sanatan Dharma College</div>
<div>(University of Delhi)</div>
<div>Dhaula Kuan, New Delhi-110021</div>
</div>
</div>
</div>
</blockquote>
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