[Pw_forum] about path_thr setting

[Weyl Fang]

Dear all,

 

I am doing some neb calculations on a surface H2S adsorption system with
espresso 4.2.1. These calculations have taken me much time.

I think If I increase path_thr, I could save some time The default setting
of this parameter is 0.0500 eV / A.

If I increase the value to 0.1000 eV / A, can I get an accurate result?

Any suggestions are welcomed!

Thanks

 

Weyl

 

====================================================================
Weyl Fang

Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
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Email:  <mailto:weylfang at gmail.com> weylfang at gmail.com /
<mailto:fangwei111 at 163.com> fangwei111 at 163.com

Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
China  
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