p2y error when reading relavistic pseudo potential
Posted: 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:
Please help me again and let me know what the potential problem is. Thank you again. Best regards,
Xin
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
Xin