<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt">Greetings.
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<div style="margin-bottom: 0cm">I'm currently studying a 56 atoms
supercell.</div>
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<div style="margin-bottom: 0cm">In different runs I'm getting the same
problem, there is no convergency at 110 cycles. The value</div>
<div style="margin-bottom: 0cm">ETEST oscilates between 0.03-5.0 Ry.</div>
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<div style="margin-bottom: 0cm">I have already looked up for a possible
solution to this problem in the Mailing-list and followed the</div>
<div style="margin-bottom: 0cm">suggestions (changes in case.inm ) but after several
attempts, there is NO CONVERGENCY at 110</div>
<div style="margin-bottom: 0cm">cycles.</div>
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<div style="margin-bottom: 0cm">This is my last case.inm <br></div><div style="margin-bottom: 0cm">- - - - - -
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<div style="margin-bottom: 0cm">MSEC1 0.0 YES (BROYD/PRATT, extra
charge (+1 for additional e), norm)</div>
<div style="margin-bottom: 0cm">0.10 mixing FACTOR for
BROYD/PRATT scheme</div>
<div style="margin-bottom: 0cm">1.00 1.00 PW and CLM-scaling
factors</div>
<div style="margin-bottom: 0cm">9999 16 idum, HISTORY</div>
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</div>
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<div style="margin-bottom: 0cm">Other data:</div>
<div style="margin-bottom: 0cm">V_{xc}=LDA</div>
<div style="margin-bottom: 0cm">K_max=5.0</div>
<div style="margin-bottom: 0cm">L_max=10</div>
<div style="margin-bottom: 0cm">G_max=20</div>
<div style="margin-bottom: 0cm">K_point=3000(for testing)</div>
<div style="margin-bottom: 0cm">RMT_min=1.4 (O)</div>
<div style="margin-bottom: 0cm">RMT_max=2.4(Bi)</div>
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</div>
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</div>
<br>
<div style="margin-bottom: 0cm">What is this problem due to? Do you
have any suggestions?</div>
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<div style="margin-bottom: 0cm">I appreciate your help.</div>
<div> </div><div><span style="font-style:italic;">José A. Camargo Martínez</span><br>Estudiante Doctorado en Ciencias - Física<br><span style="font-weight:bold;">DEPARTAMENTO DE FÍSICA</span><br style="font-weight:bold;"><span style="font-weight:bold;">CINVESTAV - MÉXICO D.F.<br></span></div></div></body></html>