<div dir="ltr"><div><div><div><div><div><div>Dear Expert,<br><br></div>I was getting the below error while trying to vc-relax a doped graphene.<br></div>can you please suggest why is it occurring??<br><br><br>     iteration #  9     ecut=    30.00 Ry     beta=0.70<br>     Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg (261):<br>      problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22<br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20<br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4<br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2<br><br><br><br><br></div>Sincerely,<br><br></div>B S Bhushan,<br></div>Ph.D scholar,<br></div>ABV-IIITM Gwalior, India.<br></div>