v0.28a 07/12/12
Ensured a positive volume to fix a sign error in PWscf cube files.
Version Information
Moderator: moderators
Re: Version Information
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.
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.
Re: Version Information
v0.95a 02/26/16
Bug fix in which negative charge density was considered vacuum. Only the standard neargrid algorithm is effected.
Bug fix in which negative charge density was considered vacuum. Only the standard neargrid algorithm is effected.
Re: Version Information
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.
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.
Re: Version Information
v1.02 09/25/17
Proper calculation of critical points, at least for orthogonal cells.
Proper calculation of critical points, at least for orthogonal cells.
Re: Version Information
v1.03 11/13/17
Default to -vac off
Default to -vac off
Re: Version Information
v1.05 08/19/23
Proper reading of negative direct coordinates.
Proper reading of negative direct coordinates.