Error in num_sphbes Bad l value ierr: 1

[Sheleon]

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:

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:  1

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

[Daniele Varsano]

Dear Sheleon,
could you please post your pseudopotential file?
Thanks
Daniele

[Sheleon]

Dear Daniele,
Thanks for your reply, here is my pp file,
pp.tgz contains K,F,O pp files, and pp1.tgz contains Be,B pp files.

Sheleon

[Davide Sangalli]

Dear Sheleon,
I'll try to reproduce your error and fix it.

Coud you also attach the input file(s) for your pwscf run?

Thank you and best regards,
Davide

[Sheleon]

Dear Davide,
Sry for late, the bash script file is attached, just change the psudo directory to yours.
Thanks

Best,

Sheleon

[Davide Sangalli]

Dear Sheleon,
I've fixed the problem.

If you are using the svn repository just run "svn up", otherwise modify the file

src/interfaces/qexml_v4.0.F inserting the line "d_tmp(1,1)=1._SP" around line 3287 as below

Best,
Davide

--- interfaces/p2y/qexml_v4.0.F
+++ interfaces/p2y/qexml_v4.0.F
@@ -3285,6 +3285,7 @@
d_tmp=real(cd_tmp)
else
d=d_tmp(1,1)
+ d_tmp(1,1)=1._SP
endif

[Sheleon]

Dear,Davide
problem solved, thanks


Best,
Shel