Density of State Calculation for graphite (DOS)

[Nimali Rathnayake]

Dear Developers,

I am trying to do DOS calculations for graphite with d-space 3.35 angstrom and this has 6 layers.

However, It gave a error which shows below.

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/    Cholesky decompose failed: the matrix is not positive definite or *
 *    |                              ill-conditioned.                          *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                  fm/cp_fm_cholesky.F:94 *
 *******************************************************************************

Herewith, I have attached my input file for your reference. Can anyone explain me the reason for this error and suggest a solution to solve this problem?

I am very grateful for your help.

--

Thank you,

Best Regards,

Nimali

[Patrick Gono]

Dear Nimali,

The problem lies in the way you specify your cell parameters.

The keyword SYMMETRY HEXAGONAL in section &FORCE_EVAL &SUBSYS &CELL assumes (a = b ≠ c, α = β = 90°, γ = 60°) (as per the input manual). However, you chose to orient your hexagonal cell along the y axis. It is this clash that results in the rather cryptic error. Consider reorienting your cell; or simply remove the SYMMETRY HEXAGONAL keyword.

By the way, orthogonal cells, apparently, result in faster calculations. Since you plan to simulate a large system (1200 atoms), you could also consider to transform your hexagonal cell into an orthogonal one.

Yours sincerely,

Patrick Gono

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