<br><div class="gmail_quote">Dear Users<br><br>I am calculating electronic structure of LiFePO4 in spin polarization mode. I tried many times but i could not get through the scf cycle. It always show L2main - QTL-B Error
.<br><br>case.scf2up shows it just like that:<br><br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.43929<br><br>QTL-B VALUE .EQ. ********** in Band of energy -3.43059 ATOM= 3 L= 0<br> Check for ghostbands or EIGENVALUES BELOW XX messages<br>
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!<br><br>The fermi energy is already close to linearization with the default energy in Case.in1 which is 0.3 Ry. I also changed the value to 0.23 Ry which is about 0.2 below the fermi energy but same problem occurs. I have checked the scf.1 file also but could not figure out the problem.<br>
<br>Here is the case.in1 file.<br><br>WFFIL (WFPRI, SUPWF)<br> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 0.30 0.000 CONT 1<br>
0 -3.45 0.005 STOP 1<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 0.30 0.000 CONT 1<br> 0 -6.46 0.005 STOP 1<br> 1 0.30 0.000 CONT 1<br> 1 -3.96 0.005 STOP 1<br>
2 0.30 0.010 CONT 1<br> 0.20 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 1 0.20 0.000 CONT 1<br> 1 -8.81 0.005 STOP 1<br> 0 -0.79 0.010 CONT 1<br> 0 0.20 0.000 CONT 1<br>
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 -1.53 0.010 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 -1.53 0.010 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 -1.53 0.010 CONT 1<br> 0 0.30 0.000 CONT 1<br>
1 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -13.0 2.0 253 emin/emax/nband<br><br>I tried almost everything which is described in FAQs but could not solve the problem. Can any one help?<br><br>P.S: Please find the attached files of case.structure,case.in1 and case.scf2up<br>
<br>regards,<br><font color="#888888"><br clear="all">SHAHID RASUL <br>Doctoral Student<br>Department of Materials Engineering<br>Mob:+81-80-3435-1632<br><a href="http://www.brainyquote.com/quotes/authors/g/george_carlin.html" target="_blank">George Carlin</a> - "Electricity is really just organized lightning."
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