[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

[Mohammad Moaddeli]

 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
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