[CP2K-user] [CP2K:21153] Graphene nano stripe (GNS) optimisation

[Giuseppe Zollo]

Dear all of the staff. 
Thank you for your help. I've figured out the problem. It was caused by 
linking against MKL libraries (I really don't know why: they behave quite 
well and reliably for QE and SIESTA, f.i.). 
Now linking against AMD linear algebra libraries everything goes well: the 
usage of  complex wfc does not crash and a quick convergence is attained 
together with the correct stable structure that is extremely close to the 
one obtained with plane waves.
I write also to warn people about this problem that might possibly occur in 
AMD based HPCs.
Thanks again 
Giuseppe
Il giorno giovedì 13 febbraio 2025 alle 12:24:25 UTC+1 Giuseppe Zollo ha 
scritto:

> Thanks. I've tried right now to export OMP_STACKSIZE up to 1GB and it 
> continues to crush 
>
> Il giorno giovedì 13 febbraio 2025 alle 11:59:53 UTC+1 Krack Matthias ha 
> scritto:
>
> Hi
>
>  
>
> Did you already try to increase the OMP_STACKSIZE (e.g. export 
> OMP_STACKSIZE=64MB)? Your original output shows that you are using the 
> default size which might be too small.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Giuseppe Zollo <1saq... at gmail.com>
> *Date: *Thursday, 13 February 2025 at 11:16
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:21143] Graphene nano stripe (GNS) optimisation
>
> 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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