Dear Rajesh,
Sorry I have no idea about this error. I would also like to know if someone
else can provide a solution.
Best,
Fanmiao
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 ; siesta-l@uam.es
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 than2.1037069778585620 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,
Rajesh
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SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
