QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on July 10, 2016, 19:42

Title: Hydrogen Passivation
Post by: markmick on July 10, 2016, 19:42

For unknown reasons, I cannot passivate the attached contcar with hydrogens.  I have plenty of other poscars where passivation works perfectly.  With this one, nothing happens.  I don't see anything abnormal about the file.  Any suggestions? I'm using 2016.b1 VNL.

Sincerely,
Mark

Title: Re: Hydrogen Passivation
Post by: Petr Khomyakov on July 11, 2016, 01:03

The CONTCAR file looks pretty normal, and I have been able to do hydrogen passivation for the corresponding structure, using the 2016.b1 version of VNL.

You may try restarting VNL and adding the structure to Stash from this CONTCAR file once again, and then use Custom Passivator as usual.