<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>
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