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<div apple-content-edited="true">Hi Emine and all.</div>
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<div style="direction: ltr; font-family: Tahoma; font-size: 10pt; ">One thing i do to understand if it is something about gipaw.x or pw.x, is to increase the threshold to the same of the gipaw calculation, (1d-14 in your case) in the pw run and see if one is
really in the "noise range" of the calculation due to cutoffs/pseudos/XC.<span class="Apple-converted-space"> </span><br>
Works well for me, especially for small systems.<br>
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<div>Thanks for advice E. I tried to increase PW's conv_thr to 1d-14 and luckily i was able to reach that particular convergence after adding of extra bands and change of mixing_mode for my small gap system (17 atoms). Then I launched the gipaw.x module and
g-tensor...</div>
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Possible reasons of this warning has been discussed many, many times in this forum so i will skip.<br>
But if it is a GIPAW specific problem, for example if the pw calculation is done with a setting that GIPAW doesnt understand therefore cannot solve the correct hamiltonian the wavefunctions are read for, (I think this was happening for the isolated system corrections
like martyna-tuckermann )<span class="Apple-converted-space"> </span><br>
then please write again and we can discuss more in detail.<br>
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<div>and during the magnetic susceptibility calc. the only attentions were following:</div>
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<div> k-point # 3 of 20 pool # 1</div>
<div> ATTENTION: ik= 3 ibnd= 63 eigenvalues differ too much!</div>
<div> 5.0101 4.7121</div>
<div> ATTENTION: ik= 3 ibnd= 64 eigenvalues differ too much!</div>
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<div> k-point # 4 of 20 pool # 1</div>
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<div>I do not believe that this could be a pw calculation error because similar input for system which contains wider gap works smoothly. What is a good thing is that now i do not get any error of c_band convergence. But should I be worry about ibnd attentions? </div>
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<div>Gipaw's ethr is 1d-14 as a default. Can that be reduced and does it make any sense?</div>
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<div>Thanks again & BR,</div>
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<div>Jarkko</div>
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<div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div>Jarkko Vähäkangas (Ph.D. cand.)</div>
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<div>Department of Physics, NMR-group, University of Oulu,</div>
<div>P.O.Box 3000,</div>
<div>FI-90014 UNIVERSITY OF OULU, FINLAND,</div>
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