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Thanks for your reply, I did a "min", but after that I did a normal mBJ and after mBJ iniciation I ran;<br>
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nohup runsp -orb -so -p -NI -i 100 &</div>
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Pablo<br>
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<div dir="auto">Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious for mBJ) or PRATTO ? Just guessing.<br>
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<div>---<br>
Prof Laurence Marks<br>
"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div>
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<div dir="ltr" class="x_gmail_attr">On Wed, Mar 10, 2021, 13:40 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br>
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Dear WIEN2k comunity;</div>
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I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms.</div>
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I put <br>
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RxK = 7</div>
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500 k points</div>
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This system is an insulator, so after converging I did a mBJ, but the calculation stoped at cycle 18;</div>
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in cycle 15 ETEST: .1324769100000000 CTEST: .0181758
<div>in cycle 16 ETEST: .0251105300000000 CTEST: .0179594</div>
<div>in cycle 17 ETEST: .0506797250000000 CTEST: .0143033</div>
<div>in cycle 18 ETEST: .0556184350000000 CTEST: .0130839</div>
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the last lines in the nohup.out were;<br>
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SUMPARA END
<div> CORE END</div>
<div> CORE END</div>
<div>Mixer - Error. no feasible step small enough, check RMT and model</div>
<div>grep: No existe correspondencia. (there is no correspondence)</div>
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<div>I tried to continue the calculation and it stoped again after one cycle.</div>
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<div>What can I do?</div>
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<div>Pablo<br>
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