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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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