[gpaw-users] gpaw-users Digest, Vol 176, Issue 14

[DAMEGARIN SAMBIANI]

*Subject*: Request for Assistance in Extracting LCAO Basis Functions in GPAW

Dear GPAW Developers,

I am writing to seek your assistance regarding the extraction of LCAO
(Linear Combination of Atomic Orbitals) basis functions in GPAW. My goal is
to use these basis functions to construct a transformation matrix from the
LCAO basis to real space.

I have consulted the documentation but have not found a clear method to
directly access these functions. Could you please guide me on how to
extract them, or is there a feature in GPAW that allows this type of
transition?

Thank you in advance for your assistance and expertise on this matter.

Best regards,

SAMBIANI

University of Lomé

Le jeu. 19 sept. 2024 à 14:19, <gpaw-users-request at listserv.fysik.dtu.dk> a
écrit :

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> Today's Topics:
>
>    1. ???  Assistance Required: Memory Consumption Issue in GPAW
>       Calculations (=?gb18030?B?QWRpbA==?=)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 19 Sep 2024 22:16:07 +0800
> From: "=?gb18030?B?QWRpbA==?=" <weicaocn at qq.com>
> To: "=?gb18030?B?Z3Bhdy11c2Vycw==?="
>         <gpaw-users at listserv.fysik.dtu.dk>
> Subject: [gpaw-users] ???  Assistance Required: Memory Consumption
>         Issue in GPAW Calculations
> Message-ID: <tencent_D08BA734D346F4202D07036B690D0A7A9D09 at qq.com>
> Content-Type: text/plain; charset="gb18030"
>
> Dear Jens J?rgen
>
>
> I would like to begin by expressing my sincere gratitude for the advice
> you have offered.
>
>
> Regarding the suggestion you made about the parallel parameters, I have
> taken note of the documentation which states that if parameters such as
> domain are not specified, the calculator will automatically select an
> appropriate value. Given this, I have decided against manually setting
> these parameters to avoid any potential misconfiguration.
>
>
> Additionally, I have attached my computation script and output files for
> your comprehensive review. Should you have any further suggestions or
> require more information, please do not hesitate to let me know.
>
>
>
> Thank you once again for your support and assistance.
>
> Best regards,
>
> Wei Cao
>
> Jinan University, China
>
>
>
> ------------------ ???? ------------------
> ???:
>                                                   "Jens J?rgen Mortensen"
>
>       <jjmo at dtu.dk>;
> ????: 2024?9?19?(???) ??2:34
> ???: "Adil"<weicaocn at qq.com>;"gpaw-users"<
> gpaw-users at listserv.fysik.dtu.dk>;
>
> ??: Re: [gpaw-users] Assistance Required: Memory Consumption Issue in
> GPAW Calculations
>
>
>
> On 9/18/24 21:57, Adil via gpaw-users wrote:
> > Dear gpaw developers
> >
> > I hope this message finds you well. I am writing to seek your
> expertise
> > regarding an issue I've encountered while performing calculations
> with
> > GPAW.I meet a question about memory consumption recently when I try
> to
> > optimize the geometry of a 80-atoms slab.
> >
> > The question arise because I find the memory consumption of this task
> is
> > extremely high. When I try to use /--dry-run/ to estimate the memory,
> > the anticipated memory consumption was around 500 MiB. However,
> during
> > the actual computation, each process consumed a minimum of 1 GiB of
> > memory, and it continued to escalate as the calculation progressed.
> > After ten steps of optimization, the memory usage even alarmingly
> > reached 7 GiB in some processes.
> >
> > Could you please provide some guidance on whether this level of
> memory
> > consumption is expected for calculations of this scale and
> complexity?
> > If it is not, I would appreciate any recommendations on how to
> optimize
> > the memory usage or any potential modifications to the calculation
> > parameters that might help.
> >
> > I understand that memory management can be a complex issue, and any
> > insights you can offer would be invaluable. If there are any specific
> > logs or additional information you need from me to better diagnose
> the
> > problem, please let me know.
>
> Can you send us the text output from the calculation (or the Python
> script you use).
>
> GPAW can parallelize over domain, k-points and bands.  Parallelizing
> more over domain will sometimes reduce memory use:
>
>    parallel={'domain': ...}
>
> Jens J?rgen
>
> > Thank you in advance for your time and assistance. I look forward to
> > your response.
> >
> > Best regards,
> > Wei Cao
> > Jinan University, China
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
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