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Dear Dr. Blaha and Wien2k Users,</div>
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I am interested in the constraint excited states calculation a few eV about the Fermi level, so I have to add a few local orbitals at those higher energies (see my case.in1 below). I also use LAPW basis instead of APW (which is not flexible for delocalized
states). But since wien2k is restricted to one local basis for each atom, I can not increase anymore. As a result, WIEN2k gave me </div>
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FERMI - Error. The program stops at LAPW2, with uplapw2.error as <br>
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<span>Error in LAPW2<br>
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<div> 'FERMI' - EFERMI OUT OF ENERGY RANGE<br>
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<div> 'FERMI' - STOP IN EFI<br>
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<div> 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 <br>
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<div> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 <br>
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<div> 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 <br>
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<div> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 <br>
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<div> 'FERMI' - ADD 69.72319
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<div> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
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<div> 'FERMI' - NOS **************************************************
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<div>** testerror: Error in Parallel LAPW2<br>
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I can see that the number of states are not counted correctly. <span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">My question is whether there are other ways to eliminate Fermi errors. Would using TEMP instead
of Tetra in in2 work? </span></div>
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Any help is greatly appreciate!</div>
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The following is my case.in1</div>
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<span>WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF) <br>
</span>
<div> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>
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<div> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
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<div> 0 0.30 0.000 CONT 0 <br>
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<div> 0 -6.50 0.001 STOP 0 <br>
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<div> 1 0.30 0.000 CONT 0 <br>
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<div> 1 -3.97 0.001 STOP 0 <br>
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<div> 2 0.30 0.005 CONT 0 <br>
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<div> 2 1.00 0.000 CONT 0 <br>
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<div> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
<br>
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<div> 0 0.30 0.000 CONT 0 <br>
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<div> 0 -7.93 0.001 STOP 0 <br>
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<div> 1 0.30 0.000 CONT 0 <br>
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<div> 1 -4.96 0.001 STOP 0 <br>
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<div> 2 0.30 0.005 CONT 0 <br>
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<div> 2 1.20 0.000 CONT 0 <br>
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<div> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
<br>
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<div> 0 0.30 0.000 CONT 0 <br>
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<div> 0 -7.93 0.001 STOP 0 <br>
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<div> 1 0.30 0.000 CONT 0 <br>
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<div> 1 -4.96 0.001 STOP 0 <br>
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<div> 2 0.30 0.005 CONT 0 <br>
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<div> 2 1.20 0.000 CONT 0 <br>
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<div>K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) / nband <br>
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Thank you so much!</div>
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Best regards,</div>
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Guoping</div>
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