[CP2K-user] [CP2K:13672] SCCS

[Krack Matthias (PSI)]

Hi Hanieh

Try a smaller value for EPS_DEFAULT, at least 1.0E-12, and 1.0E-4 and 1.0E-5 for RHO_MAX and RHO_MIN, respectively. A cutoff of 280 Ry should be sufficient, since the GTH-PP of P is quite soft, which will accelerate the run.
Try also an earlier start of the SCCS by increasing EPS_SCF, e.g. to 1.0E-3, in the SCCS section.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Hanieh Ghodrati
Sent: Montag, 27. Juli 2020 18:31
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13672] SCCS

Dear CP2K Users,

I am trying to use SCCS implicit solvent model for monolayer phosphorene but the SCF does not converge. I have already tested sccs model on the isolated water molecule and it is done successfully.

For monolayer phosphorene, I have tried different values of RHO_MAX and RHO_MIN but it fails in convergence of scf.

Here are the values of tested RHOs

RHO_MAX 0.0155        RHO_MIN  0.00010
RHO_MAX 0.0015        RHO_MIN  0.00010
RHO_MAX 0.0200        RHO_MIN  0.00010
RHO_MAX 0.0030        RHO_MIN  0.00030
RHO_MAX 0.0003        RHO_MIN  0.00003

The input and output files of phosphorene (for RHO_MAX 0.0030        RHO_MIN  0.00030) is attached here and I greatly appreciate your advice.

Kind regards,
Hanieh

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