[CP2K-user] [CP2K:21147] Graphene nano stripe (GNS) optimisation

[Frederick Stein]

That sounds pretty odd. It is also interesting that you can run a few MD 
steps. For debugging:-
- If you have compiled CP2K yourself, can you compile a pdbg? Or do you 
have pdbg available? Can you run your input file with this executable?
- If that is not available or the result not promissing enough: Can you add 
the TRACE and TRACE_MASTER keywords to your GLOBAL section and provide the 
last ca. 100 lines of the output (the actual output file will be pretty 
large). This would help to narrow down the error.

Giuseppe Zollo schrieb am Donnerstag, 13. Februar 2025 um 11:47:43 UTC+1:

> Hello Frederick.
> thanks for you reply.
> I've just done what you suggest but I've got exactly the same issue.
> And what is really strange is that no error or output from the scheduler 
> si produced. 
> This typically happens when you have memory problems but here I'm using 
> 460 GB, that I think is more than enough 
>
> Il giorno giovedì 13 febbraio 2025 alle 11:28:01 UTC+1 Frederick Stein ha 
> scritto:
>
>> 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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