From asifbillah010 at gmail.com  Fri Jul  3 05:32:08 2026
From: asifbillah010 at gmail.com (Asif Billah)
Date: Thu, 2 Jul 2026 22:32:08 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22301] CP2K 2024.1: HSE/ADMM UKS SCF cycling for
 neutral Be_Ga C2v-like state in periodic GaN
Message-ID: <8ad340df-9ae1-4879-902f-a28ece69d9ccn@googlegroups.com>

Dear CP2K community,

I am trying to get results similar to those in a paper titled 
"Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of 
acceptors in GaN." They are doing VASP HSE hybrid functional calculations 
to obtain both deep localized polaronic states and shallow delocalized 
states of Be in GaN. Be acts as an AX center in GaN. Now, I want to do the 
same calculations using CP2K. I also want to use the HSE hybrid functional 
calculation. My immediate goal is to demonstrate the existence of shallow 
and deep Be states using CP2K HSE hybrid functional simulations.

Now, I am trying to converge a neutral Be substitutional acceptor in 
wurtzite GaN, targeting a metastable C2v-like configuration with an 
anisotropically delocalized basal plane hole.

My immediate goal is state discovery and structural relaxation. I am not 
yet using this small cell for quantitative formation energies or final 
transition levels.

System and method:
- CP2K version: 2024.1
- Periodic 3x3x2 wurtzite GaN supercell, 72 atoms
- One Ga substituted by Be
- Gamma point calculation
- Neutral open shell defect:
    CHARGE 0
    UKS TRUE
    MULTIPLICITY 2
  Total electrons: N_alpha = 320, N_beta = 319

- HSE-type screened hybrid setup:
    HF FRACTION 0.31
    POTENTIAL_TYPE SHORTRANGE
    OMEGA 0.10584 bohr^-1  (= 0.20 Angstrom^-1)

- GTH-PBE0 pseudopotentials with q13 Ga, q5 N, q4 Be
- DZVP-MOLOPT-PBE0-GTH basis sets with ADMM auxiliary basis sets
- Four-center HFX with ADMM; no RI-HFX approximation
- MGRID CUTOFF 600 Ry, REL_CUTOFF 60 Ry

The C3v-like axial polaron seed converges with the same general setup. It 
has one long axial Be-N bond and the unpaired spin localizes primarily on 
the axial N atom, as expected for the deep state. The simulation has 
converged when I changed ALPHA from 0.20 to 0.05. At first, it was cycling 
for neutral Be_Ga C3v-like state with ALPHA 0.20.

The problem appears specifically for my intended shallow C2v-like seed.

C2v-like initial geometry:
I perturb Be laterally within the basal plane so that two adjacent basal 
Be-N bonds are changed symmetrically. For the seed:
- selected basal Be-N bonds: 1.9033 and 1.9033 Angstrom
- third basal Be-N bond:     2.0433 Angstrom
- axial Be-N bond:           1.9573 Angstrom

The two selected basal N atoms are assigned a separate N kind only to 
provide an initial shared spin bias:

    &KIND N_PAIR
      ELEMENT N
      MAGNETIZATION 0.5
      BASIS_SET DZVP-MOLOPT-PBE0-GTH-q5
      BASIS_SET AUX_FIT admm-dz-q5
      POTENTIAL GTH-PBE0-q5
    &END KIND

There are no geometry, charge, spin, or orbital constraints after the 
initial atomic guess.

SCF issue:
I use diagonalization plus Broyden mixing:

    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 160
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.05
        BETA 1.50
        NBUFFER 8
      &END MIXING
    &END SCF

The first run reached residuals in the low 10^-4 range repeatedly, but did 
not converge after ~160 iterations. Its final residual was approximately 
1.8E-4.

I then restarted from the saved WFN with:

    WFN_RESTART_FILE_NAME seed_from_previous-RESTART.wfn
    SCF_GUESS RESTART
    ALPHA 0.01

Here, I changed ALPHA from 0.05 to 0.01. The restart confirms:

    SCF PARAMETERS Density guess: RESTART

but it continues to oscillate. It occasionally reaches residuals around 
1.6E-4 to 1.7E-4, then returns to 10^-3 or occasionally 10^-2. The 
continuation has not reached EPS_SCF = 1.0E-6.

The calculation is otherwise technically stable:
- no OOM, MPI, or node errors
- peak memory is about 5.7 GiB per MPI task
- 8 MPI ranks, 128 GB requested
- four-center HFX setup completes normally

Questions:
1. For this type of near degenerate open shell defect state, would you 
recommend a different SCF strategy than diagonalization plus Broyden mixing?

2. Would orbital transformation, a temporary small electronic smearing, 
level shifting, a different mixing method, or occupation/orbital following 
control be the most appropriate next step in CP2K?

3. Is there a recommended way in CP2K to stabilize a targeted metastable 
spin-polarized defect state without artificially constraining the final 
state?

4. Does the paired basal bond geometry and shared initial spin seed seem 
like a reasonable way to search for a C2v-like basin, or is there a more 
appropriate initialization strategy?

5. CP2K also prints the following type of warning:

   "*** Periodic Hartree Fock calculation
   *** requested with use of a truncated or shortrange potential. The cutoff
   *** radius is larger than half the minimal cell dimension..."

   The output reports:

       Interaction Potential: SHORTRANGE
       Omega: 0.10584
       Cutoff Radius [angstrom]: 14.8112

I understand this may be less problematic for an HSE-type screened 
potential than for an explicitly truncated Coulomb calculation, but I would 
appreciate guidance on whether this warning should affect the reliability 
or SCF stability of this small cell state discovery test.

Please address my approach and the issues I am facing. Any suggestions for 
improvement regarding my approach or other details would be 
appreciated. Thank you for your time and help!

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From cp2k at googlegroups.com  Tue Jul  7 08:20:38 2026
From: cp2k at googlegroups.com (=?UTF-8?B?J+iIkuWknCcgdmlhIGNwMms=?=)
Date: Tue, 7 Jul 2026 01:20:38 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22302] Question about charge settings and binding
 energy calculations for oleate/carboxylate adsorption on CsPbBr3 slabs in
 CP2K
Message-ID: <964c77e8-3b8c-4748-a9b0-407e0e9a6accn@googlegroups.com>



Dear all,

I am a beginner with CP2K. Recently, I have been trying to calculate the 
adsorption/binding energy of carboxylate ligands on a CsPbBr3 perovskite 
slab surface. Specifically, I would like to model the interaction between 
deprotonated carboxylate ligands, such as oleate (OA?) or benzoate (BA?), 
and surface Pb sites, and compare the relative binding strengths of 
different ligands.

The main issue I am facing is how to properly treat the charge of the 
deprotonated ligand in CP2K, and how to define a reliable binding energy.

So far, I have tested several models:

   1. 
   
   I removed the H atom from the carboxyl group of the acid molecule and 
   placed the deprotonated ligand near a surface Pb site of the CsPbBr3 slab, 
   while setting the total charge of the whole system to 0.
   The energy can converge in this case, but the ligand structure becomes 
   significantly distorted after geometry optimization. Therefore, I am not 
   sure whether this ?H-removed but neutral total charge? model is physically 
   meaningful.
   2. 
   
   I treated the deprotonated carboxylate ligand as an anion and set the 
   total charge of the whole system to -1.
   In this case, the SCF/energy convergence shows strong oscillations, and 
   the calculated binding energy becomes abnormally large. The ligand may also 
   become distorted during optimization.
   3. 
   
   I also tried setting the slab periodicity to XY and modifying the 
   Poisson/electrostatic boundary condition settings, but I am still not sure 
   what the correct setup should be for a slab + charged adsorbate system.
   
I would like to ask the following questions:

   1. 
   
   What is the recommended way to model the adsorption of carboxylate 
   ligands such as OA?/BA? on a CsPbBr3 slab surface in CP2K?
   2. 
   
   For a deprotonated carboxylate ligand, should I directly calculate a 
   charged slab + ligand anion system? Or is it more appropriate to construct 
   an overall neutral dissociative adsorption model, for example:
   
   neutral slab + neutral acid ? slab?carboxylate + H_surf
   
   where the H atom from the carboxylic acid is transferred to a surface Br 
   site, so that the whole system remains at CHARGE 0?
   3. 
   
   If a charged system such as slab + OA? is used, how should CHARGE, 
   PERIODIC, POISSON, and possible dipole/electrostatic corrections be set in 
   CP2K? Would the adsorption energy obtained from such a charged slab system 
   be reliable?
   4. 
   
   For the binding energy, which reference state is more appropriate?
   
   E_ads = E(slab + OA?) - E(slab) - E(OA?)
   
   or
   
   E_ads^diss = E(slab?OA? + H_surf) - E(slab) - E(neutral OA)
   
I would greatly appreciate any suggestions on the proper modeling strategy 
and binding energy definition.

Best regards,
Haotian Chen

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From jacopo.lupi at unifi.it  Mon Jul  6 13:46:36 2026
From: jacopo.lupi at unifi.it (Jacopo Lupi)
Date: Mon, 6 Jul 2026 06:46:36 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22301] cp2k and mace
Message-ID: <9b9dc965-56c1-4230-9a49-b9aea4d22a1cn@googlegroups.com>



Dear CP2K community and developers,

I am planning to use CP2K to train and fine-tune machine learning 
interatomic potentials using the MACE architecture.

Specifically, I am wondering if there is currently an established and 
tested workflow to call MACE models from CP2K to run geometry optimizations 
and NEB calculations.

Any insights, documentation, or hints would be greatly appreciated.

Best regards,

Jacopo

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From bnzmichela at gmail.com  Tue Jul  7 13:49:27 2026
From: bnzmichela at gmail.com (Michela Cavalieri)
Date: Tue, 7 Jul 2026 06:49:27 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22304] Troubleshooting: changing periodicity and
 index to radix array not found
Message-ID: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>

Hello everyone!
I have tried to troubleshoot this on my own for the past two weeks with no 
success. Could I get some advice? Here is my process:

   1. I prepared a 256 Ga atom slab with XYZ periodicity.
   The stress tensor and pressure fluctuations matched my calculated 
   fluctuation values. I got good convergence for temperature.
      1. I creating a bulk structure of my desired final dimensions. Vacuum 
      padding was 1/2 of the interatomic distance of Ga-Ga bond (ca 1.35 A). 
      GEO_OPT.
      2. NVT MD
      3. NPT MD
      4. Added vacuum layer in the z-direction to form a surface.
      5. NPT MD. (last restart, stress trajectory and output: 
      *Ga1_NPT_vac_15-1.restart* *Ga1_NPT_vac_15-1.stress* *18202783.out*)
   2. I prepared an explicit solvent structure using Maestro Schrodinger 
   and added it on top. (*Ga_solvent.xyz*). Total 1690 atoms. 
   I have been trying since to run GEO_OPT with XY periodicity to no avail (*geoopt 
   (2).in*). All of my attempts result in the Index to Radix Array Not 
   Found error.
   See *18821106.out* for example.

So far, I have tried to:

   - Reduce CUTOFF and REL_CUTOFF from 600, 60 to 400, 40.
   - Rounding off my unit cell dimensions.
   - Changed FFT library.
   - Added vacuum in Z.
   - Switched POISSON_SOLVER from WAVELET to MT.

And I am still getting the same error. I have hit a wall with my 
understanding of the software and I am hoping someone will help me 
understand what is going on. Is my only option to do XYZ periodicity? 

Thank you very much,

Michela Cavalieri

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From f.stein at hzdr.de  Thu Jul  9 15:24:52 2026
From: f.stein at hzdr.de (Stein, Dr. Frederick)
Date: Thu, 09 Jul 2026 17:24:52 +0200
Subject: [CP2K-user] [CP2K:22304] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
Message-ID: <ximss-52850335@cg6.fz-rossendorf.de>

Dear Michela,
Sorry for the long time to respond. I guess it is just a very special 
question.
Your system may be too large for the internal FFT library. Please consider 
PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 but 
replaced your system with hydrogen such that the underlying FFT-grids should 
be the same. If you still observe an error, could you increase the print 
level and send a suitable output file.
Best,
Frederick

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From hutter at chem.uzh.ch  Fri Jul 10 12:20:46 2026
From: hutter at chem.uzh.ch (=?iso-8859-1?Q?J=FCrg_Hutter?=)
Date: Fri, 10 Jul 2026 12:20:46 +0000
Subject: [CP2K-user] [CP2K:22305] cp2k and mace
In-Reply-To: <9b9dc965-56c1-4230-9a49-b9aea4d22a1cn@googlegroups.com>
References: <9b9dc965-56c1-4230-9a49-b9aea4d22a1cn@googlegroups.com>
Message-ID: <ZR0P278MB0759344BADCF65C6B2A692A19FFD2@ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM>

Hi

AFAIK there is currently no possibility to run MACE models from CP2K,
but I think the functionality might be included in the near future.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jacopo Lupi <jacopo.lupi at unifi.it>
Sent: Monday, July 6, 2026 3:46 PM
To: cp2k
Subject: [CP2K:22301] cp2k and mace

Dear CP2K community and developers,

I am planning to use CP2K to train and fine-tune machine learning interatomic potentials using the MACE architecture.

Specifically, I am wondering if there is currently an established and tested workflow to call MACE models from CP2K to run geometry optimizations and NEB calculations.

Any insights, documentation, or hints would be greatly appreciated.

Best regards,

Jacopo

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From qier893 at gmail.com  Fri Jul 10 21:44:07 2026
From: qier893 at gmail.com (qier)
Date: Fri, 10 Jul 2026 14:44:07 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22306] GTH-POTENTIAL ERROR in cp2k 2026.1
Message-ID: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>

Hello all,

I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked 
before. However it keep showing error of:

The requested atomic potential <GTH-PBE-q6> for element <O> was not *

 *  \___/                       found in the potential file



I have checked the GTH-POTENTIAL file and O is there, and format is 
correct. I even removed O and it will show error for the next element not 
found. not sure why. I also copied the new GTH-POTENTAIL file from the data 
folder, but did not resolve this error. Any advise will be helpful! Here is 
more information on how that part is set up:


POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS



   &KIND O

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-PBE-q6

    &END KIND

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From f.stein at hzdr.de  Sat Jul 11 08:21:31 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Sat, 11 Jul 2026 01:21:31 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22308] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
Message-ID: <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>

Dear qier,
Did you double-check the spelling of the files. I am asking because you 
used at least four different spellings of the same file. Can you also try 
what happens if you copy the file into your working directory and change 
the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data 
directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop 
the path in your input file.
Best,
Frederick

qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:

> Hello all,
>
> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked 
> before. However it keep showing error of:
>
> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
>
>  *  \___/                       found in the potential file
>
>
>
> I have checked the GTH-POTENTIAL file and O is there, and format is 
> correct. I even removed O and it will show error for the next element not 
> found. not sure why. I also copied the new GTH-POTENTAIL file from the data 
> folder, but did not resolve this error. Any advise will be helpful! Here is 
> more information on how that part is set up:
>
>
> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>
>
>
>    &KIND O
>
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>
>       POTENTIAL GTH-PBE-q6
>
>     &END KIND
>
>

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From qier893 at gmail.com  Sat Jul 11 13:30:15 2026
From: qier893 at gmail.com (qier)
Date: Sat, 11 Jul 2026 09:30:15 -0400
Subject: [CP2K-user] [CP2K:22308] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
 <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>
Message-ID: <CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>

Hi Frederick,
Thanks for taking time to reply to my questions. Sorry about the typo. They
are all GTH_POTENTIALS in the input file. I tried the two suggestions your
have provided:

1.copy the file into working directory and change the POTENTIAL_FILE_NAME
./GTH_POTENTIALS
I got error like:
[image: Screenshot 2026-07-11 at 8.51.47?AM.png]

2.Pass the data directory by calling `export
CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input file
I still got error like:
[image: Screenshot 2026-07-11 at 8.58.10?AM.png]

I also tried to assign a different O potential like GTH-PB-q6 or
GTH-BLYP-q6,  and the error is similar to the O potential not found.

Since this exact input file worked for cp2k 7.1 in a different HPC cluster,
I am going to compile the 7.1 version and see what happens, unless you have
other suggestions.
Best,
qier

On Sat, Jul 11, 2026 at 4:21?AM Frederick Stein <f.stein at hzdr.de> wrote:

> Dear qier,
> Did you double-check the spelling of the files. I am asking because you
> used at least four different spellings of the same file. Can you also try
> what happens if you copy the file into your working directory and change
> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data
> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop
> the path in your input file.
> Best,
> Frederick
>
> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:
>
>> Hello all,
>>
>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked
>> before. However it keep showing error of:
>>
>> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
>>
>>  *  \___/                       found in the potential file
>>
>>
>>
>> I have checked the GTH-POTENTIAL file and O is there, and format is
>> correct. I even removed O and it will show error for the next element not
>> found. not sure why. I also copied the new GTH-POTENTAIL file from the data
>> folder, but did not resolve this error. Any advise will be helpful! Here is
>> more information on how that part is set up:
>>
>>
>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>>
>>
>>
>>    &KIND O
>>
>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>
>>       POTENTIAL GTH-PBE-q6
>>
>>     &END KIND
>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

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From f.stein at hzdr.de  Sat Jul 11 14:44:07 2026
From: f.stein at hzdr.de (Stein, Dr. Frederick)
Date: Sat, 11 Jul 2026 16:44:07 +0200
Subject: [CP2K-user] [CP2K:22309] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com><8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com><CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>
Message-ID: <ximss-53294485@cg5.fz-rossendorf.de>

Hi qier,
Thank you for the clarification. Just that we do not miss anything, could 
you send the full input file and the corresponding output file with CP2K 
2026.1 and version 7.1?
Best,
Frederick

Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <qier893 at gmail.com>:
> Hi Frederick,
> Thanks for taking time to reply to my questions. Sorry about the typo. They
> are all GTH_POTENTIALS in the input file. I tried the two suggestions your
> have provided:
> 
> 1.copy the file into working directory and change the POTENTIAL_FILE_NAME
> ./GTH_POTENTIALS
> I got error like:
> [image: Screenshot 2026-07-11 at 8.51.47?AM.png]
> 
> 2.Pass the data directory by calling `export
> CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input file
> I still got error like:
> [image: Screenshot 2026-07-11 at 8.58.10?AM.png]
> 
> I also tried to assign a different O potential like GTH-PB-q6 or
> GTH-BLYP-q6,  and the error is similar to the O potential not found.
> 
> Since this exact input file worked for cp2k 7.1 in a different HPC cluster,
> I am going to compile the 7.1 version and see what happens, unless you have
> other suggestions.
> Best,
> qier
> 
> On Sat, Jul 11, 2026 at 4:21?AM Frederick Stein <f.stein at hzdr.de> wrote:
> 
>> Dear qier,
>> Did you double-check the spelling of the files. I am asking because you
>> used at least four different spellings of the same file. Can you also try
>> what happens if you copy the file into your working directory and change
>> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data
>> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop
>> the path in your input file.
>> Best,
>> Frederick
>>
>> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:
>>
>>> Hello all,
>>>
>>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked
>>> before. However it keep showing error of:
>>>
>>> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
>>>
>>>  *  \___/                       found in the potential file
>>>
>>>
>>> I have checked the GTH-POTENTIAL file and O is there, and format is
>>> correct. I even removed O and it will show error for the next element not
>>> found. not sure why. I also copied the new GTH-POTENTAIL file from the data
>>> folder, but did not resolve this error. Any advise will be helpful! Here is
>>> more information on how that part is set up:
>>>
>>>
>>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>>>
>>>
>>>    &KIND O
>>>
>>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>>
>>>       POTENTIAL GTH-PBE-q6
>>>
>>>     &END KIND
>>>
>>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+unsubscribe at googlegroups.com.
>> To view this discussion visit
>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
>> <https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
> 
> -- 
> You received this message because you are subscribed to the Google Groups 
>"cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
>email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit 
>https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com.

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From qier893 at gmail.com  Sat Jul 11 18:12:44 2026
From: qier893 at gmail.com (qier)
Date: Sat, 11 Jul 2026 14:12:44 -0400
Subject: [CP2K-user] [CP2K:22310] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <ximss-53294485@cg5.fz-rossendorf.de>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
 <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>
 <CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>
 <ximss-53294485@cg5.fz-rossendorf.de>
Message-ID: <CAL_y3knU=tbjzcvj=gV=S2MotqmA5415qw8fPV1F6D75gQUOxQ@mail.gmail.com>

Sure. Frederick. Please see files attached include the .in, .out, and the
sbatch file used for directing the /data folder.

Thanks!

On Sat, Jul 11, 2026 at 10:44?AM Stein, Dr. Frederick <f.stein at hzdr.de>
wrote:

> Hi qier,
> Thank you for the clarification. Just that we do not miss anything, could
> you send the full input file and the corresponding output file with CP2K
> 2026.1 and version 7.1?
> Best,
> Frederick
>
> Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <qier893 at gmail.com>:
> > Hi Frederick,
> > Thanks for taking time to reply to my questions. Sorry about the typo.
> They
> > are all GTH_POTENTIALS in the input file. I tried the two suggestions
> your
> > have provided:
> >
> > 1.copy the file into working directory and change the POTENTIAL_FILE_NAME
> > ./GTH_POTENTIALS
> > I got error like:
> > [image: Screenshot 2026-07-11 at 8.51.47?AM.png]
> >
> > 2.Pass the data directory by calling `export
> > CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input
> file
> > I still got error like:
> > [image: Screenshot 2026-07-11 at 8.58.10?AM.png]
> >
> > I also tried to assign a different O potential like GTH-PB-q6 or
> > GTH-BLYP-q6,  and the error is similar to the O potential not found.
> >
> > Since this exact input file worked for cp2k 7.1 in a different HPC
> cluster,
> > I am going to compile the 7.1 version and see what happens, unless you
> have
> > other suggestions.
> > Best,
> > qier
> >
> > On Sat, Jul 11, 2026 at 4:21?AM Frederick Stein <f.stein at hzdr.de> wrote:
> >
> >> Dear qier,
> >> Did you double-check the spelling of the files. I am asking because you
> >> used at least four different spellings of the same file. Can you also
> try
> >> what happens if you copy the file into your working directory and change
> >> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data
> >> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just
> drop
> >> the path in your input file.
> >> Best,
> >> Frederick
> >>
> >> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:
> >>
> >>> Hello all,
> >>>
> >>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked
> >>> before. However it keep showing error of:
> >>>
> >>> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
> >>>
> >>>  *  \___/                       found in the potential file
> >>>
> >>>
> >>> I have checked the GTH-POTENTIAL file and O is there, and format is
> >>> correct. I even removed O and it will show error for the next element
> not
> >>> found. not sure why. I also copied the new GTH-POTENTAIL file from the
> data
> >>> folder, but did not resolve this error. Any advise will be helpful!
> Here is
> >>> more information on how that part is set up:
> >>>
> >>>
> >>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
> >>>
> >>>
> >>>    &KIND O
> >>>
> >>>       BASIS_SET DZVP-MOLOPT-SR-GTH
> >>>
> >>>       POTENTIAL GTH-PBE-q6
> >>>
> >>>     &END KIND
> >>>
> >>> --
> >> You received this message because you are subscribed to the Google
> Groups
> >> "cp2k" group.
> >> To unsubscribe from this group and stop receiving emails from it, send
> an
> >> email to cp2k+unsubscribe at googlegroups.com.
> >> To view this discussion visit
> >>
> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
> >> <
> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer
> >
> >> .
> >>
> >
> > --
> > You received this message because you are subscribed to the Google
> Groups
> >"cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> an
> >email to cp2k+unsubscribe at googlegroups.com.
> > To view this discussion visit
> >
> https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/ximss-53294485%40cg5.fz-rossendorf.de
> .
>

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From f.stein at hzdr.de  Sat Jul 11 19:30:01 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Sat, 11 Jul 2026 12:30:01 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22312] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <CAL_y3knU=tbjzcvj=gV=S2MotqmA5415qw8fPV1F6D75gQUOxQ@mail.gmail.com>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
 <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>
 <CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>
 <ximss-53294485@cg5.fz-rossendorf.de>
 <CAL_y3knU=tbjzcvj=gV=S2MotqmA5415qw8fPV1F6D75gQUOxQ@mail.gmail.com>
Message-ID: <072603f0-3f49-4be0-bb30-85bf7b09ecf4n@googlegroups.com>

Apparently, you compiled CP2K yourself. Have you run the regression test 
suite? If not, please do so. That is something which should be caught by 
the tests.

qier schrieb am Samstag, 11. Juli 2026 um 20:13:05 UTC+2:

> Sure. Frederick. Please see files attached include the .in, .out, and the 
> sbatch file used for directing the /data folder.
>
> Thanks!
>
> On Sat, Jul 11, 2026 at 10:44?AM Stein, Dr. Frederick <f.s... at hzdr.de> 
> wrote:
>
>> Hi qier,
>> Thank you for the clarification. Just that we do not miss anything, could 
>> you send the full input file and the corresponding output file with CP2K 
>> 2026.1 and version 7.1?
>> Best,
>> Frederick
>>
>> Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <qie... at gmail.com>:
>> > Hi Frederick,
>> > Thanks for taking time to reply to my questions. Sorry about the typo. 
>> They
>> > are all GTH_POTENTIALS in the input file. I tried the two suggestions 
>> your
>> > have provided:
>> > 
>> > 1.copy the file into working directory and change the 
>> POTENTIAL_FILE_NAME
>> > ./GTH_POTENTIALS
>> > I got error like:
>> > [image: Screenshot 2026-07-11 at 8.51.47?AM.png]
>> > 
>> > 2.Pass the data directory by calling `export
>> > CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input 
>> file
>> > I still got error like:
>> > [image: Screenshot 2026-07-11 at 8.58.10?AM.png]
>> > 
>> > I also tried to assign a different O potential like GTH-PB-q6 or
>> > GTH-BLYP-q6,  and the error is similar to the O potential not found.
>> > 
>> > Since this exact input file worked for cp2k 7.1 in a different HPC 
>> cluster,
>> > I am going to compile the 7.1 version and see what happens, unless you 
>> have
>> > other suggestions.
>> > Best,
>> > qier
>> > 
>> > On Sat, Jul 11, 2026 at 4:21?AM Frederick Stein <f.s... at hzdr.de> wrote:
>> > 
>> >> Dear qier,
>> >> Did you double-check the spelling of the files. I am asking because you
>> >> used at least four different spellings of the same file. Can you also 
>> try
>> >> what happens if you copy the file into your working directory and 
>> change
>> >> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data
>> >> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just 
>> drop
>> >> the path in your input file.
>> >> Best,
>> >> Frederick
>> >>
>> >> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:
>> >>
>> >>> Hello all,
>> >>>
>> >>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked
>> >>> before. However it keep showing error of:
>> >>>
>> >>> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
>> >>>
>> >>>  *  \___/                       found in the potential file
>> >>>
>> >>>
>> >>> I have checked the GTH-POTENTIAL file and O is there, and format is
>> >>> correct. I even removed O and it will show error for the next element 
>> not
>> >>> found. not sure why. I also copied the new GTH-POTENTAIL file from 
>> the data
>> >>> folder, but did not resolve this error. Any advise will be helpful! 
>> Here is
>> >>> more information on how that part is set up:
>> >>>
>> >>>
>> >>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>> >>>
>> >>>
>> >>>    &KIND O
>> >>>
>> >>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>> >>>
>> >>>       POTENTIAL GTH-PBE-q6
>> >>>
>> >>>     &END KIND
>> >>>
>> >>> --
>> >> You received this message because you are subscribed to the Google 
>> Groups
>> >> "cp2k" group.
>> >> To unsubscribe from this group and stop receiving emails from it, send 
>> an
>> >> email to cp2k+uns... at googlegroups.com.
>> >> To view this discussion visit
>> >> 
>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
>> >> <
>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer
>> >
>> >> .
>> >>
>> > 
>> > -- 
>> > You received this message because you are subscribed to the Google 
>> Groups 
>> >"cp2k" group.
>> > To unsubscribe from this group and stop receiving emails from it, send 
>> an 
>> >email to cp2k+uns... at googlegroups.com.
>> > To view this discussion visit 
>> >
>> https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com
>> .
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+uns... at googlegroups.com.
>>
> To view this discussion visit 
>> https://groups.google.com/d/msgid/cp2k/ximss-53294485%40cg5.fz-rossendorf.de
>> .
>>
>

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From qier893 at gmail.com  Sat Jul 11 21:24:47 2026
From: qier893 at gmail.com (qier)
Date: Sat, 11 Jul 2026 17:24:47 -0400
Subject: [CP2K-user] [CP2K:22312] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <072603f0-3f49-4be0-bb30-85bf7b09ecf4n@googlegroups.com>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
 <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>
 <CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>
 <ximss-53294485@cg5.fz-rossendorf.de>
 <CAL_y3knU=tbjzcvj=gV=S2MotqmA5415qw8fPV1F6D75gQUOxQ@mail.gmail.com>
 <072603f0-3f49-4be0-bb30-85bf7b09ecf4n@googlegroups.com>
Message-ID: <CAL_y3kn0kkkwV7xD5LmP9V+dvD1P_mtCqYOQd10EQRdttG2F-A@mail.gmail.com>

yes, indeed I complied it myself. After running a regression test, seems
there is no errors ?



On Sat, Jul 11, 2026 at 3:30?PM Frederick Stein <f.stein at hzdr.de> wrote:

> Apparently, you compiled CP2K yourself. Have you run the regression test
> suite? If not, please do so. That is something which should be caught by
> the tests.
>
> qier schrieb am Samstag, 11. Juli 2026 um 20:13:05 UTC+2:
>
>> Sure. Frederick. Please see files attached include the .in, .out, and the
>> sbatch file used for directing the /data folder.
>>
>> Thanks!
>>
>> On Sat, Jul 11, 2026 at 10:44?AM Stein, Dr. Frederick <f.s... at hzdr.de>
>> wrote:
>>
>>> Hi qier,
>>> Thank you for the clarification. Just that we do not miss anything,
>>> could
>>> you send the full input file and the corresponding output file with CP2K
>>> 2026.1 and version 7.1?
>>> Best,
>>> Frederick
>>>
>>> Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <qie... at gmail.com>:
>>> > Hi Frederick,
>>> > Thanks for taking time to reply to my questions. Sorry about the typo.
>>> They
>>> > are all GTH_POTENTIALS in the input file. I tried the two suggestions
>>> your
>>> > have provided:
>>> >
>>> > 1.copy the file into working directory and change the
>>> POTENTIAL_FILE_NAME
>>> > ./GTH_POTENTIALS
>>> > I got error like:
>>> > [image: Screenshot 2026-07-11 at 8.51.47?AM.png]
>>> >
>>> > 2.Pass the data directory by calling `export
>>> > CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input
>>> file
>>> > I still got error like:
>>> > [image: Screenshot 2026-07-11 at 8.58.10?AM.png]
>>> >
>>> > I also tried to assign a different O potential like GTH-PB-q6 or
>>> > GTH-BLYP-q6,  and the error is similar to the O potential not found.
>>> >
>>> > Since this exact input file worked for cp2k 7.1 in a different HPC
>>> cluster,
>>> > I am going to compile the 7.1 version and see what happens, unless you
>>> have
>>> > other suggestions.
>>> > Best,
>>> > qier
>>> >
>>> > On Sat, Jul 11, 2026 at 4:21?AM Frederick Stein <f.s... at hzdr.de>
>>> wrote:
>>> >
>>> >> Dear qier,
>>> >> Did you double-check the spelling of the files. I am asking because
>>> you
>>> >> used at least four different spellings of the same file. Can you also
>>> try
>>> >> what happens if you copy the file into your working directory and
>>> change
>>> >> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data
>>> >> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and
>>> just drop
>>> >> the path in your input file.
>>> >> Best,
>>> >> Frederick
>>> >>
>>> >> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:
>>> >>
>>> >>> Hello all,
>>> >>>
>>> >>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which
>>> worked
>>> >>> before. However it keep showing error of:
>>> >>>
>>> >>> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
>>> >>>
>>> >>>  *  \___/                       found in the potential file
>>> >>>
>>> >>>
>>> >>> I have checked the GTH-POTENTIAL file and O is there, and format is
>>> >>> correct. I even removed O and it will show error for the next
>>> element not
>>> >>> found. not sure why. I also copied the new GTH-POTENTAIL file from
>>> the data
>>> >>> folder, but did not resolve this error. Any advise will be helpful!
>>> Here is
>>> >>> more information on how that part is set up:
>>> >>>
>>> >>>
>>> >>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>>> >>>
>>> >>>
>>> >>>    &KIND O
>>> >>>
>>> >>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>> >>>
>>> >>>       POTENTIAL GTH-PBE-q6
>>> >>>
>>> >>>     &END KIND
>>> >>>
>>> >>> --
>>> >> You received this message because you are subscribed to the Google
>>> Groups
>>> >> "cp2k" group.
>>> >> To unsubscribe from this group and stop receiving emails from it,
>>> send an
>>>
>> >> email to cp2k+uns... at googlegroups.com.
>>> >> To view this discussion visit
>>> >>
>>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
>>> >> <
>>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer
>>> >
>>> >> .
>>> >>
>>> >
>>> > --
>>> > You received this message because you are subscribed to the Google
>>> Groups
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>>> > To unsubscribe from this group and stop receiving emails from it, send
>>> an
>>> >email to cp2k+uns... at googlegroups.com.
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>>> >
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>>> .
>>>
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>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/ximss-53294485%40cg5.fz-rossendorf.de
>>> .
>>>
>> --
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From f.stein at hzdr.de  Sat Jul 11 21:30:14 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Sat, 11 Jul 2026 14:30:14 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22314] Re: GTH-POTENTIAL ERROR in cp2k 2026.1
In-Reply-To: <CAL_y3kn0kkkwV7xD5LmP9V+dvD1P_mtCqYOQd10EQRdttG2F-A@mail.gmail.com>
References: <4b6f41c0-5533-4e07-81e4-76e4be94bcb6n@googlegroups.com>
 <8250a8ce-ca8d-4ee2-90cd-ad25e3100932n@googlegroups.com>
 <CAL_y3k=i95rde6j6w2SxbE76wABY7kxCh1zE02=pXPqAQzNRow@mail.gmail.com>
 <ximss-53294485@cg5.fz-rossendorf.de>
 <CAL_y3knU=tbjzcvj=gV=S2MotqmA5415qw8fPV1F6D75gQUOxQ@mail.gmail.com>
 <072603f0-3f49-4be0-bb30-85bf7b09ecf4n@googlegroups.com>
 <CAL_y3kn0kkkwV7xD5LmP9V+dvD1P_mtCqYOQd10EQRdttG2F-A@mail.gmail.com>
Message-ID: <6e1eaf5f-2be8-451b-b998-7c580030ddc9n@googlegroups.com>

Still strange. What I would try is to take one of the regtests using 
GTH_POTENTIALS, copy it to your directory and modify it until you are at 
your requested INPUT. Then, we should be able to reconstruct what is going 
on.

qier schrieb am Samstag, 11. Juli 2026 um 23:25:11 UTC+2:

> yes, indeed I complied it myself. After running a regression test, seems 
> there is no errors ?
>
>
>
> On Sat, Jul 11, 2026 at 3:30?PM Frederick Stein <f.s... at hzdr.de> wrote:
>
>> Apparently, you compiled CP2K yourself. Have you run the regression test 
>> suite? If not, please do so. That is something which should be caught by 
>> the tests.
>>
>> qier schrieb am Samstag, 11. Juli 2026 um 20:13:05 UTC+2:
>>
>>> Sure. Frederick. Please see files attached include the .in, .out, and 
>>> the sbatch file used for directing the /data folder.
>>>
>>> Thanks!
>>>
>>> On Sat, Jul 11, 2026 at 10:44?AM Stein, Dr. Frederick <f.s... at hzdr.de> 
>>> wrote:
>>>
>>>> Hi qier,
>>>> Thank you for the clarification. Just that we do not miss anything, 
>>>> could 
>>>> you send the full input file and the corresponding output file with 
>>>> CP2K 
>>>> 2026.1 and version 7.1?
>>>> Best,
>>>> Frederick
>>>>
>>>> Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <qie... at gmail.com>:
>>>> > Hi Frederick,
>>>> > Thanks for taking time to reply to my questions. Sorry about the 
>>>> typo. They
>>>> > are all GTH_POTENTIALS in the input file. I tried the two suggestions 
>>>> your
>>>> > have provided:
>>>> > 
>>>> > 1.copy the file into working directory and change the 
>>>> POTENTIAL_FILE_NAME
>>>> > ./GTH_POTENTIALS
>>>> > I got error like:
>>>> > [image: Screenshot 2026-07-11 at 8.51.47?AM.png]
>>>> > 
>>>> > 2.Pass the data directory by calling `export
>>>> > CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input 
>>>> file
>>>> > I still got error like:
>>>> > [image: Screenshot 2026-07-11 at 8.58.10?AM.png]
>>>> > 
>>>> > I also tried to assign a different O potential like GTH-PB-q6 or
>>>> > GTH-BLYP-q6,  and the error is similar to the O potential not found.
>>>> > 
>>>> > Since this exact input file worked for cp2k 7.1 in a different HPC 
>>>> cluster,
>>>> > I am going to compile the 7.1 version and see what happens, unless 
>>>> you have
>>>> > other suggestions.
>>>> > Best,
>>>> > qier
>>>> > 
>>>> > On Sat, Jul 11, 2026 at 4:21?AM Frederick Stein <f.s... at hzdr.de> 
>>>> wrote:
>>>> > 
>>>> >> Dear qier,
>>>> >> Did you double-check the spelling of the files. I am asking because 
>>>> you
>>>> >> used at least four different spellings of the same file. Can you 
>>>> also try
>>>> >> what happens if you copy the file into your working directory and 
>>>> change
>>>> >> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data
>>>> >> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and 
>>>> just drop
>>>> >> the path in your input file.
>>>> >> Best,
>>>> >> Frederick
>>>> >>
>>>> >> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:
>>>> >>
>>>> >>> Hello all,
>>>> >>>
>>>> >>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which 
>>>> worked
>>>> >>> before. However it keep showing error of:
>>>> >>>
>>>> >>> The requested atomic potential <GTH-PBE-q6> for element <O> was not 
>>>> *
>>>> >>>
>>>> >>>  *  \___/                       found in the potential file
>>>> >>>
>>>> >>>
>>>> >>> I have checked the GTH-POTENTIAL file and O is there, and format is
>>>> >>> correct. I even removed O and it will show error for the next 
>>>> element not
>>>> >>> found. not sure why. I also copied the new GTH-POTENTAIL file from 
>>>> the data
>>>> >>> folder, but did not resolve this error. Any advise will be helpful! 
>>>> Here is
>>>> >>> more information on how that part is set up:
>>>> >>>
>>>> >>>
>>>> >>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>>>> >>>
>>>> >>>
>>>> >>>    &KIND O
>>>> >>>
>>>> >>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>>> >>>
>>>> >>>       POTENTIAL GTH-PBE-q6
>>>> >>>
>>>> >>>     &END KIND
>>>> >>>
>>>> >>> --
>>>> >> You received this message because you are subscribed to the Google 
>>>> Groups
>>>> >> "cp2k" group.
>>>> >> To unsubscribe from this group and stop receiving emails from it, 
>>>> send an
>>>>
>>> >> email to cp2k+uns... at googlegroups.com.
>>>> >> To view this discussion visit
>>>> >> 
>>>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
>>>> >> <
>>>> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer
>>>> >
>>>> >> .
>>>> >>
>>>> > 
>>>> > -- 
>>>> > You received this message because you are subscribed to the Google 
>>>> Groups 
>>>> >"cp2k" group.
>>>> > To unsubscribe from this group and stop receiving emails from it, 
>>>> send an 
>>>> >email to cp2k+uns... at googlegroups.com.
>>>> > To view this discussion visit 
>>>> >
>>>> https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com
>>>> .
>>>>
>>>> -- 
>>>> You received this message because you are subscribed to the Google 
>>>> Groups "cp2k" group.
>>>> To unsubscribe from this group and stop receiving emails from it, send 
>>>> an email to cp2k+uns... at googlegroups.com.
>>>>
>>> To view this discussion visit 
>>>> https://groups.google.com/d/msgid/cp2k/ximss-53294485%40cg5.fz-rossendorf.de
>>>> .
>>>>
>>> -- 
>> You received this message because you are subscribed to the Google Groups 
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>> email to cp2k+uns... at googlegroups.com.
>>
> To view this discussion visit 
>> https://groups.google.com/d/msgid/cp2k/072603f0-3f49-4be0-bb30-85bf7b09ecf4n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/072603f0-3f49-4be0-bb30-85bf7b09ecf4n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>

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From bibeksamal8 at gmail.com  Mon Jul 13 11:25:00 2026
From: bibeksamal8 at gmail.com (BIBEK SAMAL)
Date: Mon, 13 Jul 2026 13:25:00 +0200
Subject: [CP2K-user] [CP2K:22314] Spin Orbit Coupling With Hybrid XC
 (PBC)
In-Reply-To: <4e7879df-494f-423c-9f5f-05f7da08af77n@googlegroups.com>
References: <4e7879df-494f-423c-9f5f-05f7da08af77n@googlegroups.com>
Message-ID: <CAJq8Yo-Nhcg2A_OO7PZnXi2=rsmq8yJEFJHMvYcphFE=MzqtNQ@mail.gmail.com>

Dear Andreas,

Unfortunately, the computation of PDOS is not available at the moment with
SOC; the PDOS column will contain only zeros.

Best,
Bibek

On Fri, May 29, 2026 at 4:20?PM oandr... at gmail.com <oandresg15 at gmail.com>
wrote:

> Dear Community,
>
> I was wondering if is possible to compute the PDOS , with PBE0-TC-LRC
> while including spin orbit coupling?
>
> Using the GTH_SOC_POTENTIAL is enough?
>
> best
>
> Andres Ortega-Guerrero
>
> --
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> email to cp2k+unsubscribe at googlegroups.com.
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> https://groups.google.com/d/msgid/cp2k/4e7879df-494f-423c-9f5f-05f7da08af77n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/4e7879df-494f-423c-9f5f-05f7da08af77n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

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From bnzmichela at gmail.com  Tue Jul 14 13:40:29 2026
From: bnzmichela at gmail.com (Michela Cavalieri)
Date: Tue, 14 Jul 2026 06:40:29 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22316] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <ximss-52850335@cg6.fz-rossendorf.de>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
 <ximss-52850335@cg6.fz-rossendorf.de>
Message-ID: <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>

Dr. Stein, thank you so much for your help! Sorry for the long time to 
respond on my end as well. For some reason, I did not receive an email 
notification! I am trying FFTW3 now and increased the print level to HIGH. 
I will update you as soon as possible.

Thank you very much!
Michela

On Thursday, July 9, 2026 at 11:25:07?AM UTC-4 Stein, Dr. Frederick wrote:

> Dear Michela,
> Sorry for the long time to respond. I guess it is just a very special 
> question.
> Your system may be too large for the internal FFT library. Please consider 
> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 
> but 
> replaced your system with hydrogen such that the underlying FFT-grids 
> should 
> be the same. If you still observe an error, could you increase the print 
> level and send a suitable output file.
> Best,
> Frederick
>

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From andreasm.doell at gmail.com  Tue Jul 14 14:13:40 2026
From: andreasm.doell at gmail.com (=?UTF-8?Q?Andreas_D=C3=B6ll?=)
Date: Tue, 14 Jul 2026 07:13:40 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22317] International School on CP2K-GROMACS for
 Multiscale Simulation for 2027?
Message-ID: <67d1c22b-e73d-4ac4-b69f-ff0832de9694n@googlegroups.com>

Hello,

is there any plan to hold another Cp2k-Gromacs autumn/summer school in 
2027? Sadly I could not join the 2025 edition, but it seemed very 
interesting!

Cheers, 
Andreas

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From saviorzyq at gmail.com  Wed Jul 15 05:16:35 2026
From: saviorzyq at gmail.com (richard)
Date: Tue, 14 Jul 2026 22:16:35 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22317] GPU acceleration in CP2K
Message-ID: <3b6a2894-a930-4d95-ab4a-145fdcf94fcan@googlegroups.com>

  Dear developers,
  May I ask whether CP2K can run on consumer-grade GPUs, such as the RTX 
5070 and 500 Ti graphics cards? 
  Thank you for your help and support,
   Richard
  
   

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From f.stein at hzdr.de  Wed Jul 15 07:49:02 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Wed, 15 Jul 2026 00:49:02 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22319] Re: GPU acceleration in CP2K
In-Reply-To: <3b6a2894-a930-4d95-ab4a-145fdcf94fcan@googlegroups.com>
References: <3b6a2894-a930-4d95-ab4a-145fdcf94fcan@googlegroups.com>
Message-ID: <20320def-fc9e-4ae1-8446-72cd6403bc96n@googlegroups.com>

Dear Richard,
In principal yes. But they will not show high performance regarding 
double-precision floating point numbers which are CP2K's backbone. Thus, we 
do not expect a high performance on them.
HTH,
Frederick

richard schrieb am Mittwoch, 15. Juli 2026 um 09:42:23 UTC+2:

>   Dear developers,
>   May I ask whether CP2K can run on consumer-grade GPUs, such as the RTX 
> 5070 and 500 Ti graphics cards? 
>   Thank you for your help and support,
>    Richard
>   
>    

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From ole.schuett at cp2k.org  Wed Jul 15 11:31:06 2026
From: ole.schuett at cp2k.org (=?UTF-8?Q?Ole_Sch=C3=BCtt?=)
Date: Wed, 15 Jul 2026 04:31:06 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22320] CP2K version 2026.2 released
Message-ID: <1cd0150a-9ae1-4129-80df-a1cb2e1be85fn@googlegroups.com>

Dear CP2K users,

we are pleased to announce the release of the CP2K version 2026.2.

The CP2K source tarball can be downloaded from:

https://github.com/cp2k/cp2k/releases/tag/v2026.2

Further information about Git access and Linux distros can be found at:

https://www.cp2k.org/download

The corresponding manual can be browsed at:

https://manual.cp2k.org/cp2k-2026_2-branch/index.html

We invite you to report any issue here on this list. In case of a confirmed 
bug please file it at:

https://github.com/cp2k/cp2k/issues

The CP2K manual is extended and improved continuously:

https://manual.cp2k.org

Developers and users interested in contributing to CP2K may find further 
information at:

https://manual.cp2k.org/trunk/development/onboarding.html

We hope that you will enjoy this new release!

The CP2K developers team

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From bnzmichela at gmail.com  Wed Jul 15 13:35:45 2026
From: bnzmichela at gmail.com (Michela Cavalieri)
Date: Wed, 15 Jul 2026 06:35:45 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22321] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
 <ximss-52850335@cg6.fz-rossendorf.de>
 <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>
Message-ID: <e8e9ff71-bd5f-4e69-8a9f-5aab556338dfn@googlegroups.com>

Good morning Dr. Stein and CP2K community!

I have an update. With the library you suggested, the job ran (thank 
you!!). However, no .restart file was generated, so I am a little confused.

The changes I made, as mentioned earlier, include the new library you 
suggested + PRINT_LEVEL HIGH.

The files that were generated include:
- .out and .err (attached)
- a number of localLog.out files
- a number of nonbonded_nl.out files
- ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
- a restart.wfn file

but no restart!!! Now, my geo_opt is not done, so I was planning on 
restarting and I would normally write the file myself, but coordinates, 
cell dimensions, velocities etc were not printed as individual files or as 
part of the output. Is there anything I should fix in my original script to 
ensure a restart gets printed? I could maybe just switch back to 
PRINT_LEVEL LOW like I had before.

Notably for the output and error files,
1. The .err reports an OpenFabrics error.
2. The .out reports some problems, such as: "Stress Tensor not tested for 
2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
occupation numbers not implemented".

Kindly let me know if I should upload anything else!

Thank you, 

Michela
On Tuesday, July 14, 2026 at 9:40:29?AM UTC-4 Michela Cavalieri wrote:

> Dr. Stein, thank you so much for your help! Sorry for the long time to 
> respond on my end as well. For some reason, I did not receive an email 
> notification! I am trying FFTW3 now and increased the print level to HIGH. 
> I will update you as soon as possible.
>
> Thank you very much!
> Michela
>
> On Thursday, July 9, 2026 at 11:25:07?AM UTC-4 Stein, Dr. Frederick wrote:
>
>> Dear Michela, 
>> Sorry for the long time to respond. I guess it is just a very special 
>> question. 
>> Your system may be too large for the internal FFT library. Please 
>> consider 
>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 
>> but 
>> replaced your system with hydrogen such that the underlying FFT-grids 
>> should 
>> be the same. If you still observe an error, could you increase the print 
>> level and send a suitable output file. 
>> Best, 
>> Frederick 
>>
>

-- 
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From f.stein at hzdr.de  Wed Jul 15 13:44:24 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Wed, 15 Jul 2026 06:44:24 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22322] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <e8e9ff71-bd5f-4e69-8a9f-5aab556338dfn@googlegroups.com>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
 <ximss-52850335@cg6.fz-rossendorf.de>
 <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>
 <e8e9ff71-bd5f-4e69-8a9f-5aab556338dfn@googlegroups.com>
Message-ID: <2a958ec1-b766-4cbe-afd2-83efbe01703cn@googlegroups.com>

Dear Michela,
These are great news! You may try to reduce the print level again to have a 
less verbose CP2K. I guess that the missing restart file is related to CP2K 
aborting before finishing the first optimization step. You will need to 
employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which Poisson 
solver implements stress tensors with PERIODIC XY.
Best,
Frederick

Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:

> Good morning Dr. Stein and CP2K community!
>
> I have an update. With the library you suggested, the job ran (thank 
> you!!). However, no .restart file was generated, so I am a little confused.
>
> The changes I made, as mentioned earlier, include the new library you 
> suggested + PRINT_LEVEL HIGH.
>
> The files that were generated include:
> - .out and .err (attached)
> - a number of localLog.out files
> - a number of nonbonded_nl.out files
> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
> - a restart.wfn file
>
> but no restart!!! Now, my geo_opt is not done, so I was planning on 
> restarting and I would normally write the file myself, but coordinates, 
> cell dimensions, velocities etc were not printed as individual files or as 
> part of the output. Is there anything I should fix in my original script to 
> ensure a restart gets printed? I could maybe just switch back to 
> PRINT_LEVEL LOW like I had before.
>
> Notably for the output and error files,
> 1. The .err reports an OpenFabrics error.
> 2. The .out reports some problems, such as: "Stress Tensor not tested for 
> 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
> occupation numbers not implemented".
>
> Kindly let me know if I should upload anything else!
>
> Thank you, 
>
> Michela
> On Tuesday, July 14, 2026 at 9:40:29?AM UTC-4 Michela Cavalieri wrote:
>
>> Dr. Stein, thank you so much for your help! Sorry for the long time to 
>> respond on my end as well. For some reason, I did not receive an email 
>> notification! I am trying FFTW3 now and increased the print level to HIGH. 
>> I will update you as soon as possible.
>>
>> Thank you very much!
>> Michela
>>
>> On Thursday, July 9, 2026 at 11:25:07?AM UTC-4 Stein, Dr. Frederick wrote:
>>
>>> Dear Michela, 
>>> Sorry for the long time to respond. I guess it is just a very special 
>>> question. 
>>> Your system may be too large for the internal FFT library. Please 
>>> consider 
>>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 
>>> but 
>>> replaced your system with hydrogen such that the underlying FFT-grids 
>>> should 
>>> be the same. If you still observe an error, could you increase the print 
>>> level and send a suitable output file. 
>>> Best, 
>>> Frederick 
>>>
>>

-- 
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From bnzmichela at gmail.com  Wed Jul 15 16:00:17 2026
From: bnzmichela at gmail.com (Michela Cavalieri)
Date: Wed, 15 Jul 2026 09:00:17 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22323] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <2a958ec1-b766-4cbe-afd2-83efbe01703cn@googlegroups.com>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
 <ximss-52850335@cg6.fz-rossendorf.de>
 <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>
 <e8e9ff71-bd5f-4e69-8a9f-5aab556338dfn@googlegroups.com>
 <2a958ec1-b766-4cbe-afd2-83efbe01703cn@googlegroups.com>
Message-ID: <e7929366-69a1-4529-a5b6-c30d84070630n@googlegroups.com>

Hello Dr. Stein, thank you for your reply! I am actually a little confused 
about this comment you made: " I am not sure which Poisson solver 
implements stress tensors with PERIODIC XY. ". I thought MT, IMPLICIT and 
WAVELET solvers were available for 2D systems. Does this only refer to the 
electrostatics? In other words, could I use PERIODIC XY unit cell (CELL) 
but PERIODIC XYZ electrostatics in POISSON_SOLVER?

Funnily enough, while I was trying to understand this, I found this thread 
from last year where the two of spoke about a similar issue 
<https://groups.google.com/g/cp2k/c/-pJubMFm70Y>! I am now trying NUMERICAL 
stress tensor following your advice (left the system in 2D for now).

Thank you,
On Wednesday, July 15, 2026 at 9:44:24?AM UTC-4 Frederick Stein wrote:

> Dear Michela,
> These are great news! You may try to reduce the print level again to have 
> a less verbose CP2K. I guess that the missing restart file is related to 
> CP2K aborting before finishing the first optimization step. You will need 
> to employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which Poisson 
> solver implements stress tensors with PERIODIC XY.
> Best,
> Frederick
>
> Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:
>
>> Good morning Dr. Stein and CP2K community!
>>
>> I have an update. With the library you suggested, the job ran (thank 
>> you!!). However, no .restart file was generated, so I am a little confused.
>>
>> The changes I made, as mentioned earlier, include the new library you 
>> suggested + PRINT_LEVEL HIGH.
>>
>> The files that were generated include:
>> - .out and .err (attached)
>> - a number of localLog.out files
>> - a number of nonbonded_nl.out files
>> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
>> - a restart.wfn file
>>
>> but no restart!!! Now, my geo_opt is not done, so I was planning on 
>> restarting and I would normally write the file myself, but coordinates, 
>> cell dimensions, velocities etc were not printed as individual files or as 
>> part of the output. Is there anything I should fix in my original script to 
>> ensure a restart gets printed? I could maybe just switch back to 
>> PRINT_LEVEL LOW like I had before.
>>
>> Notably for the output and error files,
>> 1. The .err reports an OpenFabrics error.
>> 2. The .out reports some problems, such as: "Stress Tensor not tested for 
>> 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
>> occupation numbers not implemented".
>>
>> Kindly let me know if I should upload anything else!
>>
>> Thank you, 
>>
>> Michela
>> On Tuesday, July 14, 2026 at 9:40:29?AM UTC-4 Michela Cavalieri wrote:
>>
>>> Dr. Stein, thank you so much for your help! Sorry for the long time to 
>>> respond on my end as well. For some reason, I did not receive an email 
>>> notification! I am trying FFTW3 now and increased the print level to HIGH. 
>>> I will update you as soon as possible.
>>>
>>> Thank you very much!
>>> Michela
>>>
>>> On Thursday, July 9, 2026 at 11:25:07?AM UTC-4 Stein, Dr. Frederick 
>>> wrote:
>>>
>>>> Dear Michela, 
>>>> Sorry for the long time to respond. I guess it is just a very special 
>>>> question. 
>>>> Your system may be too large for the internal FFT library. Please 
>>>> consider 
>>>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 
>>>> but 
>>>> replaced your system with hydrogen such that the underlying FFT-grids 
>>>> should 
>>>> be the same. If you still observe an error, could you increase the 
>>>> print 
>>>> level and send a suitable output file. 
>>>> Best, 
>>>> Frederick 
>>>>
>>>

-- 
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From bnzmichela at gmail.com  Wed Jul 15 16:01:49 2026
From: bnzmichela at gmail.com (Michela Cavalieri)
Date: Wed, 15 Jul 2026 09:01:49 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22324] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <e7929366-69a1-4529-a5b6-c30d84070630n@googlegroups.com>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
 <ximss-52850335@cg6.fz-rossendorf.de>
 <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>
 <e8e9ff71-bd5f-4e69-8a9f-5aab556338dfn@googlegroups.com>
 <2a958ec1-b766-4cbe-afd2-83efbe01703cn@googlegroups.com>
 <e7929366-69a1-4529-a5b6-c30d84070630n@googlegroups.com>
Message-ID: <7721f188-97ff-4925-9655-fd192cf09eb9n@googlegroups.com>

Please scrap the first part of my question. I am seeing now that they 
should match. I will leave it at this: trying NUMERICAL stress tensor. Will 
update here if it works or if I get an updated error message. Thanks :)

On Wednesday, July 15, 2026 at 12:00:17?PM UTC-4 Michela Cavalieri wrote:

> Hello Dr. Stein, thank you for your reply! I am actually a little confused 
> about this comment you made: " I am not sure which Poisson solver 
> implements stress tensors with PERIODIC XY. ". I thought MT, IMPLICIT and 
> WAVELET solvers were available for 2D systems. Does this only refer to the 
> electrostatics? In other words, could I use PERIODIC XY unit cell (CELL) 
> but PERIODIC XYZ electrostatics in POISSON_SOLVER?
>
> Funnily enough, while I was trying to understand this, I found this thread 
> from last year where the two of spoke about a similar issue 
> <https://groups.google.com/g/cp2k/c/-pJubMFm70Y>! I am now trying 
> NUMERICAL stress tensor following your advice (left the system in 2D for 
> now).
>
> Thank you,
> On Wednesday, July 15, 2026 at 9:44:24?AM UTC-4 Frederick Stein wrote:
>
>> Dear Michela,
>> These are great news! You may try to reduce the print level again to have 
>> a less verbose CP2K. I guess that the missing restart file is related to 
>> CP2K aborting before finishing the first optimization step. You will need 
>> to employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which Poisson 
>> solver implements stress tensors with PERIODIC XY.
>> Best,
>> Frederick
>>
>> Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:
>>
>>> Good morning Dr. Stein and CP2K community!
>>>
>>> I have an update. With the library you suggested, the job ran (thank 
>>> you!!). However, no .restart file was generated, so I am a little confused.
>>>
>>> The changes I made, as mentioned earlier, include the new library you 
>>> suggested + PRINT_LEVEL HIGH.
>>>
>>> The files that were generated include:
>>> - .out and .err (attached)
>>> - a number of localLog.out files
>>> - a number of nonbonded_nl.out files
>>> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
>>> - a restart.wfn file
>>>
>>> but no restart!!! Now, my geo_opt is not done, so I was planning on 
>>> restarting and I would normally write the file myself, but coordinates, 
>>> cell dimensions, velocities etc were not printed as individual files or as 
>>> part of the output. Is there anything I should fix in my original script to 
>>> ensure a restart gets printed? I could maybe just switch back to 
>>> PRINT_LEVEL LOW like I had before.
>>>
>>> Notably for the output and error files,
>>> 1. The .err reports an OpenFabrics error.
>>> 2. The .out reports some problems, such as: "Stress Tensor not tested 
>>> for 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
>>> occupation numbers not implemented".
>>>
>>> Kindly let me know if I should upload anything else!
>>>
>>> Thank you, 
>>>
>>> Michela
>>> On Tuesday, July 14, 2026 at 9:40:29?AM UTC-4 Michela Cavalieri wrote:
>>>
>>>> Dr. Stein, thank you so much for your help! Sorry for the long time to 
>>>> respond on my end as well. For some reason, I did not receive an email 
>>>> notification! I am trying FFTW3 now and increased the print level to HIGH. 
>>>> I will update you as soon as possible.
>>>>
>>>> Thank you very much!
>>>> Michela
>>>>
>>>> On Thursday, July 9, 2026 at 11:25:07?AM UTC-4 Stein, Dr. Frederick 
>>>> wrote:
>>>>
>>>>> Dear Michela, 
>>>>> Sorry for the long time to respond. I guess it is just a very special 
>>>>> question. 
>>>>> Your system may be too large for the internal FFT library. Please 
>>>>> consider 
>>>>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with 
>>>>> FFTW3 but 
>>>>> replaced your system with hydrogen such that the underlying FFT-grids 
>>>>> should 
>>>>> be the same. If you still observe an error, could you increase the 
>>>>> print 
>>>>> level and send a suitable output file. 
>>>>> Best, 
>>>>> Frederick 
>>>>>
>>>>

-- 
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From akbari2028 at gmail.com  Wed Jul 15 16:06:58 2026
From: akbari2028 at gmail.com (Sakineh Akbari Nia (Samira))
Date: Wed, 15 Jul 2026 09:06:58 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22324] Basis set for Zn atom
Message-ID: <c2a78626-6501-4641-98ab-d9649ebcea93n@googlegroups.com>



Hi everyone,

I am currently performing a geometry optimization of an isolated ZnPc (Zinc 
Phthalocyanine) molecule in CP2K. My current input uses the 
DZVP-MOLOPT-SR-GTH basis set for all atoms.

I would like to improve the accuracy of my calculation by moving to a 
TZVP-level basis set. However, I have noticed that TZVP or T2ZVP basis sets 
do not seem to be available for the Zinc atom within the standard MOLOPT 
library.

Are there recommended, well-tested alternative basis sets for Zinc that are 
compatible with the DZVP-MOLOPT-SR-GTH sets used for the C, N, and H atoms 
(O as well, since it is needed for the next calculations)?

For reference, I am using the GTH-PBE-q12 pseudopotential.

Best regards,

Samira

-- 
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From f.stein at hzdr.de  Wed Jul 15 16:16:23 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Wed, 15 Jul 2026 09:16:23 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22326] Troubleshooting: changing periodicity
 and index to radix array not found
In-Reply-To: <7721f188-97ff-4925-9655-fd192cf09eb9n@googlegroups.com>
References: <bc841bf2-f952-4c9d-a999-bbfa0c2c0f3fn@googlegroups.com>
 <ximss-52850335@cg6.fz-rossendorf.de>
 <59798316-bd15-4a0b-9b9d-2805f6620733n@googlegroups.com>
 <e8e9ff71-bd5f-4e69-8a9f-5aab556338dfn@googlegroups.com>
 <2a958ec1-b766-4cbe-afd2-83efbe01703cn@googlegroups.com>
 <e7929366-69a1-4529-a5b6-c30d84070630n@googlegroups.com>
 <7721f188-97ff-4925-9655-fd192cf09eb9n@googlegroups.com>
Message-ID: <4ae1cd77-0937-4f79-9692-14aba1bac6f7n@googlegroups.com>

No, your output file states that the given Poisson solver doesn't implement 
stress tensors for 2D-periodic systems. I am pretty sure that all Poisson 
solvers implement stress tensors for 3D-periodic systems but not 
necessarily for 1D or 2D systems. In a few cases, this has changed over the 
years.

An alternative would be to describe your system as a 3D-periodic system if 
the boy in the non-periodic direction carries enough vacuum.
Best

Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 18:01:49 UTC+2:

> Please scrap the first part of my question. I am seeing now that they 
> should match. I will leave it at this: trying NUMERICAL stress tensor. Will 
> update here if it works or if I get an updated error message. Thanks :)
>
> On Wednesday, July 15, 2026 at 12:00:17?PM UTC-4 Michela Cavalieri wrote:
>
>> Hello Dr. Stein, thank you for your reply! I am actually a little 
>> confused about this comment you made: " I am not sure which Poisson solver 
>> implements stress tensors with PERIODIC XY. ". I thought MT, IMPLICIT and 
>> WAVELET solvers were available for 2D systems. Does this only refer to the 
>> electrostatics? In other words, could I use PERIODIC XY unit cell (CELL) 
>> but PERIODIC XYZ electrostatics in POISSON_SOLVER?
>>
>> Funnily enough, while I was trying to understand this, I found this thread 
>> from last year where the two of spoke about a similar issue 
>> <https://groups.google.com/g/cp2k/c/-pJubMFm70Y>! I am now trying 
>> NUMERICAL stress tensor following your advice (left the system in 2D for 
>> now).
>>
>> Thank you,
>> On Wednesday, July 15, 2026 at 9:44:24?AM UTC-4 Frederick Stein wrote:
>>
>>> Dear Michela,
>>> These are great news! You may try to reduce the print level again to 
>>> have a less verbose CP2K. I guess that the missing restart file is related 
>>> to CP2K aborting before finishing the first optimization step. You will 
>>> need to employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which 
>>> Poisson solver implements stress tensors with PERIODIC XY.
>>> Best,
>>> Frederick
>>>
>>> Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:
>>>
>>>> Good morning Dr. Stein and CP2K community!
>>>>
>>>> I have an update. With the library you suggested, the job ran (thank 
>>>> you!!). However, no .restart file was generated, so I am a little confused.
>>>>
>>>> The changes I made, as mentioned earlier, include the new library you 
>>>> suggested + PRINT_LEVEL HIGH.
>>>>
>>>> The files that were generated include:
>>>> - .out and .err (attached)
>>>> - a number of localLog.out files
>>>> - a number of nonbonded_nl.out files
>>>> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
>>>> - a restart.wfn file
>>>>
>>>> but no restart!!! Now, my geo_opt is not done, so I was planning on 
>>>> restarting and I would normally write the file myself, but coordinates, 
>>>> cell dimensions, velocities etc were not printed as individual files or as 
>>>> part of the output. Is there anything I should fix in my original script to 
>>>> ensure a restart gets printed? I could maybe just switch back to 
>>>> PRINT_LEVEL LOW like I had before.
>>>>
>>>> Notably for the output and error files,
>>>> 1. The .err reports an OpenFabrics error.
>>>> 2. The .out reports some problems, such as: "Stress Tensor not tested 
>>>> for 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
>>>> occupation numbers not implemented".
>>>>
>>>> Kindly let me know if I should upload anything else!
>>>>
>>>> Thank you, 
>>>>
>>>> Michela
>>>> On Tuesday, July 14, 2026 at 9:40:29?AM UTC-4 Michela Cavalieri wrote:
>>>>
>>>>> Dr. Stein, thank you so much for your help! Sorry for the long time to 
>>>>> respond on my end as well. For some reason, I did not receive an email 
>>>>> notification! I am trying FFTW3 now and increased the print level to HIGH. 
>>>>> I will update you as soon as possible.
>>>>>
>>>>> Thank you very much!
>>>>> Michela
>>>>>
>>>>> On Thursday, July 9, 2026 at 11:25:07?AM UTC-4 Stein, Dr. Frederick 
>>>>> wrote:
>>>>>
>>>>>> Dear Michela, 
>>>>>> Sorry for the long time to respond. I guess it is just a very special 
>>>>>> question. 
>>>>>> Your system may be too large for the internal FFT library. Please 
>>>>>> consider 
>>>>>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with 
>>>>>> FFTW3 but 
>>>>>> replaced your system with hydrogen such that the underlying FFT-grids 
>>>>>> should 
>>>>>> be the same. If you still observe an error, could you increase the 
>>>>>> print 
>>>>>> level and send a suitable output file. 
>>>>>> Best, 
>>>>>> Frederick 
>>>>>>
>>>>>

-- 
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From f.stein at hzdr.de  Wed Jul 15 16:19:10 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Wed, 15 Jul 2026 09:19:10 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22327] Re: Basis set for Zn atom
In-Reply-To: <c2a78626-6501-4641-98ab-d9649ebcea93n@googlegroups.com>
References: <c2a78626-6501-4641-98ab-d9649ebcea93n@googlegroups.com>
Message-ID: <bcba20f2-8505-4fab-8784-ec6f45ab5111n@googlegroups.com>

Dear Samira,
The latest releases provide consistent pseudopotentials and basis sets for 
the whole periodic table as BASIS_MOLOPT_UZH and POTENTIAL_UZH (and in the 
latest release 2026.2 each with the version number).

Sakineh Akbari Nia (Samira) schrieb am Mittwoch, 15. Juli 2026 um 18:11:27 
UTC+2:

> Hi everyone,
>
> I am currently performing a geometry optimization of an isolated ZnPc 
> (Zinc Phthalocyanine) molecule in CP2K. My current input uses the 
> DZVP-MOLOPT-SR-GTH basis set for all atoms.
>
> I would like to improve the accuracy of my calculation by moving to a 
> TZVP-level basis set. However, I have noticed that TZVP or T2ZVP basis sets 
> do not seem to be available for the Zinc atom within the standard MOLOPT 
> library.
>
> Are there recommended, well-tested alternative basis sets for Zinc that 
> are compatible with the DZVP-MOLOPT-SR-GTH sets used for the C, N, and H 
> atoms (O as well, since it is needed for the next calculations)?
>
> For reference, I am using the GTH-PBE-q12 pseudopotential.
>
> Best regards,
>
> Samira
>

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From cp2k at googlegroups.com  Wed Jul 15 16:35:23 2026
From: cp2k at googlegroups.com ('Mauro Gascon' via cp2k)
Date: Wed, 15 Jul 2026 09:35:23 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22327] Grand Canonical DFT set up
Message-ID: <b005ce8b-d9ca-41ca-a0b6-66ba93ac26c0n@googlegroups.com>

Dear all,

I?m attempting to set up a grand canonical DFT (GC-DFT) calculation for a 
gold slab system. According to the manual, I need to activate the sections 
for FORCE_EVAL/DFT/SCF/GCE and FORCE_EVAL/DFT/PLANAR_COUNTER_CHARGE. 
However, I haven?t been able to locate an input file in cp2k/tests/QS that 
includes any of these sections. Could you kindly provide a sample input 
file for a general GC-DFT calculation within CP2K?

Thanks,
Mauro

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From f.stein at hzdr.de  Thu Jul 16 07:40:56 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Thu, 16 Jul 2026 00:40:56 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22329] Re: Grand Canonical DFT set up
In-Reply-To: <b005ce8b-d9ca-41ca-a0b6-66ba93ac26c0n@googlegroups.com>
References: <b005ce8b-d9ca-41ca-a0b6-66ba93ac26c0n@googlegroups.com>
Message-ID: <2a18a1f3-b19b-43f1-b0b9-78debc76c74an@googlegroups.com>

Dear Mauro,
You need the current release 2026.2. There, you will also find example 
input files 
(https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-gcscf/Li_gcscf.inp).
HTH,
Frederick

Mauro Gascon schrieb am Donnerstag, 16. Juli 2026 um 09:38:03 UTC+2:

> Dear all,
>
> I?m attempting to set up a grand canonical DFT (GC-DFT) calculation for a 
> gold slab system. According to the manual, I need to activate the sections 
> for FORCE_EVAL/DFT/SCF/GCE and FORCE_EVAL/DFT/PLANAR_COUNTER_CHARGE. 
> However, I haven?t been able to locate an input file in cp2k/tests/QS that 
> includes any of these sections. Could you kindly provide a sample input 
> file for a general GC-DFT calculation within CP2K?
>
> Thanks,
> Mauro
>

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