Error in num_sphbes Bad l value ierr: 1
Posted: Sun May 25, 2014 7:20 am
Hi,everyone
When i use p2y to generate the database, the code will complain "Error in num_sphbes Bad l value ierr: 1" and stop while the DB3(PsedoPotential) process, like following:
The psedopotential i used is generated by l1d code from the pslibrary project, named "element-pz-n-nc.UPF". I'm wondering if this error is caused by the nonlinear-core correction that used in this pp?
Thanks.
Sheleon
When i use p2y to generate the database, the code will complain "Error in num_sphbes Bad l value ierr: 1" and stop while the DB3(PsedoPotential) process, like following:
Code: Select all
__ __ ____ ___ ___ ____ ___
| | |/ | | | \ / \
| | | o | _ _ | o ) |
| ~ | | \_/ | | O |
|___, | _ | | | O | |
| | | | | | | |
|____/|__|__|___|___|_____|\___/
<---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<---> Atomic data...done
<---> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
<---> XC functional...Slater exchange(X)+Perdew & Zunger(C)
<---> K-points mesh...done
<---> RL vectors...done
<---> IGK arrays...done
<---> Energies...done
<01s> :: Electrons : 40.00000
<01s> :: Temperature [ev]: 0.000000
<01s> :: Lattice factors [a.u.]: 11.80698 11.80698 11.80698
<01s> :: K-points : 32
<01s> :: Bands : 200
<01s> :: Spinor components : 1
<01s> :: Spin polarizations : 1
<01s> :: Spin orbit coupling : no
<01s> :: Symmetries [spatial]: 6
<01s> :: [T-rev]: yes
<01s> :: Max WF components : 12112
<01s> :: RL vectors (WF): 14668
<01s> :: RL vectors (CHARGE): 96741
<01s> :: XC potential : Slater exchange(X)+Perdew & Zunger(C)
<01s> :: Atomic species : 5
<01s> :: Max atoms/species : 3
<01s> == DB1 (Gvecs and more) ...done ==
<01s> == DB2 (wavefunctions) ...done ==
<01m-09s> == DB3 (PsedoPotential) ...
[ERROR] STOP signal received while in :
[ERROR]Error in num_sphbes Bad l value ierr: 1Thanks.
Sheleon