p2y error when reading relavistic pseudo potential

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pandachang97
Posts: 14
Joined: Mon Feb 19, 2024 11:06 pm

p2y error when reading relavistic pseudo potential

Post by pandachang97 » Mon May 20, 2024 10:25 pm

Hello Yambo experts,

Great to meet you again. I am now running a QE SCF calculation with spin orbit coupling. The version of QE is 7.2. I downloaded the PPs from NNIN/C Pseudopotential Virtual Vault. I posted up one of them in the attach. When I run the p2y app in the wavefunction folder, an error showed up when it was reading the PPs. The output is shown below:

Code: Select all

 <---> DBs path set to : .
 <---> detected QE data format : qexsd
 <---> == PWscf v.6.x generated data (QEXSD fmt) ==
 <---> Header/K-points/Energies... done
 <---> Cell data...
 <---> [WARNING] Two or more crystal structures fit the given cell done
 <---> Atomic data... done
 <02s> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
 <02s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 <02s> EXX fraction...:  0.000000
 <02s> EXX screening...:  0.000000
 <02s> K-points mesh... done
 <02s> RL vectors... done
 <03s> IGK arrays... done
 <03s> Energies... done
 <03s>  Electrons             :  26.00000
 <03s>  Temperature           :  0.950044E-3 [eV]
 <03s>  Lattice factors       :   5.91222   5.12013  45.35343 [a.u.]
 <03s>  K-points              :  290
 <03s>  Bands                 :  200
 <03s>  Spinor components     :  2
 <03s>  Spin polarizations    :  1
 <03s>  Spin orbit coupling    : yes
 <03s>  Symmetries   [spatial]:  1
 <03s>                 [T-rev] : yes
 <03s>  Max WF components     :   9519
 <03s>  RL vectors        (WF):  13443
 <03s>  RL vectors    (CHARGE):  213903
 <03s>  XC potential           : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 <03s>  Atomic species        :  2
 <03s>  Max atoms/species     :  2
 <03s> == DB1 (Gvecs and more) ...
 <03s> ... Database done
 <03s> == DB2 (wavefunctions)  ...
 <25s> [p2y] WF I/O |########################################| [100%] 21s(E) 21s(X) done ==
 <25s> == DB3 (PseudoPotential) ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw_pseudo_set_table (1):
     PAW not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Please help me again and let me know what the potential problem is. Thank you again. Best regards,
Xin
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Xin Chang
Postdoc research @UT Austin

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Daniele Varsano
Posts: 3927
Joined: Tue Mar 17, 2009 2:23 pm
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Re: p2y error when reading relavistic pseudo potential

Post by Daniele Varsano » Tue May 21, 2024 10:28 am

Dear Xin,

as reported in the error message, PAW pseudopotentials are not supported at the moment. I suggest you to switch to ONCV pseudo potential that you can find e.g. here:
http://www.quantum-simulation.org/poten ... _oncv/upf/

where also relativistic pseudos are present.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

pandachang97
Posts: 14
Joined: Mon Feb 19, 2024 11:06 pm

Re: p2y error when reading relavistic pseudo potential

Post by pandachang97 » Tue May 21, 2024 9:18 pm

Hello Daniele,

Thank you so much for your help. I will have a try on it. Best regards,
Xin
Xin Chang
Postdoc research @UT Austin

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