how to start from initial charge density in SCF calc.

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how to start from initial charge density in SCF calc.

Postby koalad » Mon Jun 11, 2018 7:21 am

Hello abinit users!

Is there a way to start a SCF calculation from a provided charge density?

If I use getden it reads the density only for nscf calculations.

Can anyone help me with this?

Any comments would be most appreciated.

Thank you very much.
koalad
 
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Re: how to start from initial charge density in SCF calc.

Postby jzwanzig » Sat Jun 16, 2018 4:02 pm

If you have a DEN file created from a previous Abinit run, you can use irdden 1 to read it at the start of a new calculation. getden only works in multi-dataset mode.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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