Version Information

Bader charge density analysis

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graeme
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Re: Version Information

Post by graeme » Fri Jul 13, 2012 1:19 am

v0.28a 07/12/12

Ensured a positive volume to fix a sign error in PWscf cube files.

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Re: Version Information

Post by graeme » Tue Nov 17, 2015 10:13 pm

v0.95 11/17/15

Beta version of the weight method by Yu and Trinkle; test using the "-b weight" flag. There should be no downside to this method. The output will be more accurate due to a partial assignment of charge to bader volumes at the boundary volumes.

A vacuum level of 1e-3 e/Ang^3 is on by default to reduce the computational cost and to limit the number of bader maximum in systems with isolated molecules and a significant vacuum region. Turn off with "-vac off" or change the vacuum level using "-vac val" where val is the charge density threshold for the vacuum.

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Re: Version Information

Post by graeme » Fri Feb 26, 2016 4:31 pm

v0.95a 02/26/16

Bug fix in which negative charge density was considered vacuum. Only the standard neargrid algorithm is effected.

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Re: Version Information

Post by graeme » Wed Jan 11, 2017 5:22 pm

v1.00 01/11/17

Vaccum region is now based upon the reference charge density, if provided. Formatting of the ACF.dat file allows for larger charges and volumes. Fixed a bug that give incorrect ionic volumes using the weight method.

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Re: Version Information

Post by graeme » Tue Sep 26, 2017 3:56 am

v1.02 09/25/17

Proper calculation of critical points, at least for orthogonal cells.

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Re: Version Information

Post by graeme » Mon Nov 13, 2017 10:04 pm

v1.03 11/13/17

Default to -vac off

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