Dear all,
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):
======================
.
.
.
atomic mag. moment = 0.73782
N of occupied +U levels = 33.261853
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 92 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1 of 60
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (281):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
.
.
.
======================
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.
This error still exists even by changing the number of threads (16, 8, ...)
Any suggestions will be appreciated.
I have all inputs attached.
Sincerely
Mohammad Moaddeli,
Department of Materials Science and Engineering, School of Engineering,
Shiraz University
hp_lno_prim.in
Description: Binary data
scf_lno_prim.in
Description: Binary data
hp_lno_221.in
Description: Binary data
scf_lno_221.in
Description: Binary data
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