[CP2K-user] [CP2K:21150] Graphene nano stripe (GNS) optimisation
Giuseppe Zollo
1saqquara at gmail.com
Thu Feb 13 11:24:24 UTC 2025
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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