<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">Hello </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">I work with wien2k_09 </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">I work on beta Ga2O3 (monoclinic) </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">I used cif fille and 'cif 2struct' command for to provide Ga2O3.struct </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">and I edited struct fille,I setted CXZ and changed beta to ghama(defalt wien2k) </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">alfa =beta=90,gama=103.83 </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">,a(new)=c(old) x(new)=z(old) </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">,b(new)=a(old) y(new)=x(old) </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">,c(new)=b(old) z(new)=y(old) </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">frist I didn't change RMT and I take error </font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">ERROR !!!!!!!!!!!!!!!</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">RMT( 1)=2.00000 AND RMT( 2)=2.00000</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">SUMS TO 4.00000 GT NNN-DIST= 1.53630</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">then I setted RMT automatically with 1 percent and error disappeared.</font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">IN lstart process first I choosed -6.0Ry and I taked warning</font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">:WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!!!</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">:WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size)</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">:WARNING: ORBITAL: 3S -10.865 -10.864</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">:WARNING: ORBITAL: 3P* -7.425 -7.423</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">:WARNING: ORBITAL: 3P -7.158 -7.157</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">THEN I change -6.0 to -11.0Ry and I taked error</font></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">lstart 000000000042554A Unknown Unknown Unknown</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">lstart 00000000004427D1 Unknown Unknown Unknown</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">lstart 0000000000440500 Unknown Unknown Unknown</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">lstart 000000000040F050 MAIN__ 64 lstart.f</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">lstart 000000000040340C Unknown Unknown Unknown</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">libc.so.6 0000003428A1D974 Unknown Unknown Unknown</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">lstart 0000000000403319 Unknown Unknown Unknown</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 9pt"><font face="Times New Roman">0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w</font></span></p>
<p style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="FONT-SIZE: 14pt"><font face="Times New Roman">error: command /root/wien2k/lstart lstart.def failed</font></span></p>
<div style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">please guide me</font></div>
<div style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">I attach Ga2O3.struct after edit with 1percent RMT</font></div>
<div style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><font size="3" face="Times New Roman">-------------------------------------------------------</font></div>
<div style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="LINE-HEIGHT: 115%; FONT-FAMILY: Calibri; FONT-SIZE: 11pt; mso-bidi-font-family: Calibri; mso-ansi-language: EN" lang="EN"><span lang="EN">CXZ</span></span></div>
<div style="MARGIN: 5pt 0in; mso-pagination: none; mso-layout-grid-align: none" class="MsoNormal"><span style="LINE-HEIGHT: 115%; FONT-FAMILY: Calibri; FONT-SIZE: 11pt; mso-bidi-font-family: Calibri; mso-ansi-language: EN" lang="EN"><span lang="EN"> LATTICE,NONEQUIV.ATOMS: 5 12 C2/m </span></span></div>
<p>MODE OF CALC=RELA unit=bohr </p>
<p>10.956821 23.081115 5.739287 90.000000 90.000000103.830000 </p>
<p>ATOM -1: X=0.20540000 Y=0.90950000 Z=0.00000000</p>
<p>MULT= 2 ISPLIT= 8</p>
<p>-1: X=0.79460000 Y=0.09050000 Z=0.00000000</p>
<p>Ga1 NPT= 781 R0=0.00005000 RMT= 0.7600 Z: 31.0 </p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -2: X=0.18598000 Y=0.84134000 Z=0.00000000</p>
<p>MULT= 2 ISPLIT= 8</p>
<p>-2: X=0.81402000 Y=0.15866000 Z=0.00000000</p>
<p>Ga2 NPT= 781 R0=0.00005000 RMT= 0.7600 Z: 31.0 </p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -3: X=0.89020000 Y=0.83550000 Z=0.00000000</p>
<p>MULT= 2 ISPLIT= 8</p>
<p>-3: X=0.10980000 Y=0.16450000 Z=0.00000000</p>
<p>O 1 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0 </p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -4: X=0.43680000 Y=0.82670000 Z=0.00000000</p>
<p>MULT= 2 ISPLIT= 8</p>
<p>-4: X=0.56320000 Y=0.17330000 Z=0.00000000</p>
<p>O 2 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0 </p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -5: X=0.24340000 Y=0.00410000 Z=0.00000000</p>
<p>MULT= 2 ISPLIT= 8</p>
<p>-5: X=0.75660000 Y=0.99590000 Z=0.00000000</p>
<p>O 3 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0 </p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>