Dear Rajesh,

Sorry I have no idea about this error. I would also like to know if someone 
else can provide a solution.


Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK

-----Original Message-----
From: Rajesh_Dutta <> 
Sent: 2022年9月7日 14:50
To: Fanmiao Kong <>;
Subject: Re: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar

Dear Fanmiao,

Many thanks for the information, I exactly needed thatinfo.
BTW, I was playing with different PP format (.psf and .psml) to have a test on 
result. Mg.psml downloaded from pseudo dojo through some following error:
 POLgen: Perturbative polarization orbital with L=  1

POLgen: Polarization orbital for state 3s
 POLARIZATION: Iteration to find the polarization  orbital has failed !!!!!!!!!
sys::die: Program terminated
Stopping Program from Node:    0
 Please try with a Rc no bigger than    2.1037069778585620       Bohr
sys::die: Program terminated
Stopping Program from Node:    0

I guess I can not modify the downloaded psml file with smaller Rc as suggested 
by the program.

Is there any way to modify or any input that I can give inside the Siesta to 
fix this error?

Thanks and best regards,

SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (

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