SCCS

Hanieh Ghodrati

unread,

Jul 27, 2020, 12:31:03 PM7/27/20

to cp2k

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

bp-h2o.inp

bp-h2o.out

Krack Matthias (PSI)

unread,

Jul 28, 2020, 5:28:18 AM7/28/20

to cp...@googlegroups.com

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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1b7ef122-6017-46e5-9a86-44db0236f73ao%40googlegroups.com.

Hanieh Ghodrati

unread,

Jul 28, 2020, 12:49:08 PM7/28/20

to cp2k

Thank you so much. It is working well.

Best wishes,

Hanieh

On Tuesday, 28 July 2020 11:28:18 UTC+2, Matthias Krack wrote:

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...@googlegroups.com <cp...@googlegroups.com> On Behalf Of Hanieh Ghodrati
Sent: Montag, 27. Juli 2020 18:31
To: cp2k <cp...@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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp...@googlegroups.com.

Reply all

Reply to author

Forward