[CP2K-user] [CP2K:15353] GEO_OPT and CELL_OPT difference

[sumit agrawal]

Hii,

Now I have done cell_opt for my 2x2x2 lattice system. I prepared an argon
lattice. There will be 32 argon atoms on my lattice. Now I replace one
argon atom with a CO molecule (Carbon dioxide).  I again do the cell_opt
for this system.

After optimization I want to do vibrational analysis for this system. My
calculation stopped when SCF started.  I don't know what I am doing wrong.
Can you please suggest something?

The error message is:

SCF PARAMETERS         Density guess:
RESTART

--------------------------------------------------------
                        max_scf:
  100
                        max_scf_history:
    0
                        max_diis:
   4

--------------------------------------------------------
                        eps_scf:
 1.00E-06
                        eps_scf_history:
 0.00E+00
                        eps_diis:
1.00E-01
                        eps_eigval:
1.00E-05

--------------------------------------------------------
                        level_shift [a.u.]:
0.00

--------------------------------------------------------
                        Mixing method:
DIRECT_P_MIXING

--------------------------------------------------------
                        Outer loop SCF in use
                        No variables optimised in outer loop
                        eps_scf
1.00E-06
                        max_scf
  15
                        No outer loop optimization
                        step_size
5.00E-01
"ar31-co.out" 120L, 8381C



Here I attached my input and out files.


On Fri, May 14, 2021 at 9:36 AM sumit agrawal <sumitag... at gmail.com>
wrote:

> Thanks Matthias for the information.
>
> On Thu, May 13, 2021 at 3:03 PM Krack Matthias (PSI) <
> matthi... at psi.ch> wrote:
>
>> Hi Sumit
>>
>>
>>
>> CELL_OPT includes GEO_OPT. It is up to you if you want to relax the cell
>> of your surface or bulk system in addition to all atomic positions.
>>
>>
>>
>> M.
>>
>>
>>
>> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *sumit
>> agrawal
>> *Gesendet:* Donnerstag, 13. Mai 2021 11:11
>> *An:* cp... at googlegroups.com
>> *Betreff:* Re: [CP2K:15352] GEO_OPT and CELL_OPT difference
>>
>>
>>
>> Thanks Matthias,
>>
>>
>>
>> One more query: If i want to calculate binding energy for "A molecule
>> inside the crystal lattice and a molecule on the crystal surface". Then I
>> need to do both the operation (CELL_OPT first then GEO_OPT) or only
>> GEO_OPT/CELL_OPT is enough?
>>
>>
>>
>> Please let me know.
>>
>>
>>
>> THanks ,
>>
>> Sumit
>>
>>
>>
>> On Thu, May 13, 2021 at 2:30 PM Krack Matthias (PSI) <
>> matthi... at psi.ch> wrote:
>>
>> Yes. GEO_OPT relaxes only the atomic positions while the cell parameters
>> are kept fixed. CELL_OPT relaxes both concurrently.
>>
>>
>>
>> M.
>>
>>
>>
>> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *sumit
>> agrawal
>> *Gesendet:* Donnerstag, 13. Mai 2021 10:05
>> *An:* cp... at googlegroups.com
>> *Betreff:* [CP2K:15350] GEO_OPT and CELL_OPT difference
>>
>>
>>
>> Hi everyone,
>>
>>
>>
>> What is the difference between RUN TYPE: GEO_OPT and CELL_OPT ? Since
>> both are doing optimization.
>>
>>
>>
>> Can we do GEO_OPT for crystal lattice ?
>>
>>
>>
>>
>>
>> Thanks,
>>
>> Sumit
>>
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>
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