<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Dear Prof. Blaha and Dear wien2k user,</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"></font> </div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I am studying the effect of pressure on Fe. I am using FPLAPW method within LSDA formalism. The calculations are spin polarized and spin –orbit coupling is also included.
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">For a particular case, when we have for iron lattice constant a=5.1898 bohr. The QTL-B > 8 Ryd. To remove this QTL-B value, I have changed E-parameter to
0.70 from 0.30 (as is recommended by FAQ on WIEN2K website, we can change this parameter to a value less than 0.2 to the value of Fermi energy, Fermi energy in this case is 0.98108). Here is my *.in1 file.</font></p>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">@phydst/home/manish/NGH/b300> more *.in1</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">WFFIL<span style="mso-spacerun: yes"> </span>(WFPRI, SUPWF)</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>9.00<span style="mso-spacerun: yes"> </span>12<span style="mso-spacerun: yes"> </span>4 (R-MT*K-MAX; MAX L IN WF, V-NMT
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0.70<span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes">
</span>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>0.70<span style="mso-spacerun: yes"> </span>0.000 CONT 1
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>-3.96<span style="mso-spacerun: yes"> </span>0.005 STOP 1
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>0.70<span style="mso-spacerun: yes"> </span>0.010 CONT 1
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0.70<span style="mso-spacerun: yes"> </span>0.000 CONT 1
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<font face="Times New Roman">K-VECTORS FROM UNIT:4<span style="mso-spacerun: yes"> </span>-7.0<span style="mso-spacerun: yes"> </span>1.5<span style="mso-spacerun: yes"> </span>emin/emax window</font></p></div>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">After doing so, QTL-B reduces to 1.1Ryd. But, I am not able to calculate DOS for Fe in this case. I am getting DOS up to -0.81 eV energy even after having maximum range of energy in *.in1 file. Means for positive energies, DOS is not calculated.
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Please help me in this matter. </font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I am also sending a part of my scf file in this case which shows the energy eigen value in last iteration. <span style="mso-spacerun: yes"> </span>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">(part of *.scf file)<span style="mso-spacerun: yes"> </span></font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>SPIN-ORBIT EIGENVALUES:</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>K=<span style="mso-spacerun: yes"> </span>0.00000<span style="mso-spacerun: yes"> </span>0.00000
<span style="mso-spacerun: yes"> </span>0.00000<span style="mso-spacerun: yes"> </span>1</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>MATRIX SIZE=<span style="mso-spacerun: yes"> </span>18<span style="mso-spacerun: yes"> </span>
WEIGHT= 1.00</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>EIGENVALUES ARE:</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>-3.0005323<span style="mso-spacerun: yes"> </span>-2.9690503<span style="mso-spacerun: yes">
</span>-2.9110500<span style="mso-spacerun: yes"> </span>-2.8059650<span style="mso-spacerun: yes"> </span>-2.7748502</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>-2.7506495<span style="mso-spacerun: yes"> </span>0.3010189<span style="mso-spacerun: yes">
</span><span style="mso-spacerun: yes"> </span>0.3389701<span style="mso-spacerun: yes"> </span>0.7930817<span style="mso-spacerun: yes"> </span>0.7949422</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0.7973929<span style="mso-spacerun: yes"> </span>0.9063007<span style="mso-spacerun: yes">
</span>0.9089454<span style="mso-spacerun: yes"> </span>0.9191243<span style="mso-spacerun: yes"> </span>0.9193052</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0.9212721<span style="mso-spacerun: yes"> </span>1.0729991<span style="mso-spacerun: yes">
</span>1.0736555</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>********************************************************</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">:GMA<span style="mso-spacerun: yes"> </span>: POTENTIAL AND CHARGE CUT-OFF<span style="mso-spacerun: yes"> </span>14.00 Ry**.5</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>Energy to separate semicore and valencestates:<span style="mso-spacerun: yes"> </span>0.25102
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"> </font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">:NOE<span style="mso-spacerun: yes"> </span>: NUMBER OF ELECTRONS<span style="mso-spacerun: yes"> </span>=<span style="mso-spacerun: yes">
</span>14.000</font></p>
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<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">:FER<span style="mso-spacerun: yes"> </span>: F E R M I - ENERGY(TETRAH.M.)=<span style="mso-spacerun: yes"> </span>0.98108</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"></font> </div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">With Best Regards-</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Manish Kumar</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Physics Department</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I.I.T. Roorkee</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Roorkee (U.A.)</font></div>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">INDIA</font></div>