[CP2K-user] [CP2K:21143] Graphene nano stripe (GNS) optimisation

[Giuseppe Zollo]

Hello,

thank you so much for your time.

Unfortunately setting the wavefunctions to REAL  was the only way to make 
the simulation proceed. Indeed if a do not include this flag (so as to 
assume complex wavefunctions) the simulation hangs, as reported here, at 
the initials of the first SCF loop and the run crashes.

I'm using quite a lot memory so I assume that should not be a memory 
problem, should it be?


*******************************************************************************

                  Iteration          Convergence                     Energy 
[au]

 *******************************************************************************

                          1        0.240530                      
-6.658276883875

                          2        0.153299                      
-6.681113186074

                          3        0.339530E-02                  
-6.698173661406

                          4        0.134821E-03                  
-6.698181647940

                          5        0.672005E-06                  
-6.698181660696


 Energy components [Hartree]           Total Energy ::           
-6.698181660696

                                        Band Energy ::           
-1.311151959578

                                     Kinetic Energy ::            
3.482441966707

                                   Potential Energy ::          
-10.180623627403

                                      Virial (-V/T) ::            
2.923415156586

                                        Core Energy ::           
-8.233425335600

                                          XC Energy ::           
-2.899318720305

                                     Coulomb Energy ::            
4.434562395209

                       Total Pseudopotential Energy ::          
-11.749206534330

                       Local Pseudopotential Energy ::          
-12.352996294377

                    Nonlocal Pseudopotential Energy ::            
0.603789760047

                                        Confinement ::            
0.333392320232


 Orbital energies  State     L     Occupation   Energy[a.u.]          
Energy[eV]


                       1     0          2.000      -0.483136          
-13.146798


                       1     1          2.000      -0.172440           
-4.692332



 Total Electron Density at R=0:                                         
4.671964

 Re-scaling the density matrix to get the right number of electrons

                  # Electrons              Trace(P)               Scaling 
factor

                          252               252.000                        
1.000



 SCF WAVEFUNCTION OPTIMIZATION


  Step     Update method      Time    Convergence         Total energy    
Change

  
------------------------------------------------------------------------------


Il giorno giovedì 13 febbraio 2025 alle 10:44:01 UTC+1 Jürg Hutter ha 
scritto:

> Hi
> I don't have time to look closer into your problem but a quick inspection 
> of the input file shows a major problem in your definition for the k-points.
> The Wavefunction REAL option should not be used in you case, as the correct
> WFN for a MP Grid of 1 1 8 will have complex wavefunctions.
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Giuseppe Zollo <1saq... at gmail.com>
> Sent: Tuesday, February 11, 2025 12:15 PM
> To: cp2k
> Subject: [CP2K:21135] Graphene nano stripe (GNS) optimisation
>
> Dear All,
> I've been working for long time with QE.
> Now I'm trying to get some results with CP2K (I'm new of this nice code).
> A problem seems to arise for an edge patterned GNS I'm interested in. I 
> hope to get some results with hybrid functionals that is very hard to 
> obtain with plane waves as the unit cell is large.
> I get easy convergence only by using kpoints (no other attempt has been 
> successful) and full periodic system (partial periodicity does not converge 
> and system without kpoints and two unit cells along the stripe does not 
> converge as well).
> But the point Is that the structure, that I know is stable from plane 
> waves QE calculations, is completely destroyed after few optimisation steps.
> Maybe I'm missing something.
> Here I attach input, output and optimisation coordinates
> Any help will be appreciated,
> Regards
>
>
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