[CP2K-user] [CP2K:21145] Graphene nano stripe (GNS) optimisation

[Frederick Stein]

Dear Giuseppe,
Have you already tried to run a series of test calculations with a smaller 
k-point grid, especially 1x1x1 with complex wave functions? CP2K prints 
some memory info at each MD step (Estimated peak process memory) and at the 
very end of a successful run. Do you have more output files such as from 
your batch system pointing to OOM-events?
Best,
Frederick

Giuseppe Zollo schrieb am Donnerstag, 13. Februar 2025 um 11:16:41 UTC+1:

> 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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>>
>>
>

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