tolwfr and tolvrs

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hameed1987
Posts: 41
Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

tolwfr and tolvrs

Post by hameed1987 » Sun Mar 15, 2020 1:14 pm

Dear All,

WG,

In the input file of GW, Calculation of the GW corrections for the band gap at Γ,
tolwfr and tolvrs both are used. However in inpuvariables, The use of this variable (tolwfr) forbids the use of tolvrs and some others variables.
Also, The use of this variable (tolvrs) forbids the use of tolwfr and some others variables.
Please informe me should I use both, or just one?
Also, could any of you please tell me the best value of tolwfr and tolvrs for ternary Perovskite solar cells.

Great Thanks
Dear All,


WR
Hameed

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: tolwfr and tolvrs

Post by ebousquet » Mon Mar 30, 2020 9:46 am

Dear Hameed,
tolwfr is a stop criterion on the wave function residual and tovrs on the potential/density such that only one of the two should be given to stop the SCF.
Which value of tolwfr/tolvrs depends on which precision you want/need on the properties you want to calculate, it can be 1E-8 or 1E-22, this has to checked by the user.
Best wishes,
Eric

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