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<div dir="ltr"><div>Dear all,</div><div><br></div><div>I am trying to
calculate the U parameter for Ni in LiNiO2. The hp.x (qe_6.5) runs without
any error for the primitive cell, however the "problems computing
cholesky" error occurs for running a 2×2×1 supercell (This supercell is created for doping):</div><div>======================</div><div>.</div><div>.</div><div>.<br></div><div>atomic mag. moment = 0.73782<br>N of occupied +U levels = 33.261853<br> --- exit write_ns ---<br> Atomic wfc used for LDA+U Projector are orthogonalized<br> Starting wfcs are 92 atomic wfcs<br><br> Band Structure Calculation<br> Davidson diagonalization with overlap<br><br> Computing kpt #: 1 of 60<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (281):<br> problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>.</div><div>.</div><div>.</div><div>
======================</div><div><br></div><div>Since I got the error
for second q (everything goes well for q # 1 = ( 0.0000000
0.0000000 0.0000000 )), I changed the number of kps, q points and also
kp shift, but the error still appears.</div><div><br></div><div>This error still exists even by changing the number of threads (16, 8, ...)<br></div><div><br></div><div>
Any suggestions will be appreciated.
</div><div><br></div><div>I have all inputs attached.</div><div><br></div><div>
Sincerely</div><font color="#888888"><font color="#888888"><div>Mohammad Moaddeli,</div><div>
Department of Materials Science and Engineering, School of Engineering, Shiraz University
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