<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div>hello. I am a an undergraduate student doing research and am by no means an expert on phonon calculations and computational chemistry in general. <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">I am running phonon calculations and am having trouble with two different items specifically. One my .q2r won't read the force constants from the .dyn files. For some reason most of my .dyn files have lines in the force constant section with continuous zeros
across several columns which I think is messing with the .q2r compiling it. I have yet to get a .phdos file which is my goal. Has anyone encountered this problem?? I don't know if it is a problem with the k-vector or k grid, the lattice parameters, or something else. It is also exporting .36 dyn files which I was told is a lot. <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Secondly, recently I haven't been getting a .save file for any of the new calculations I have been trying. I believe that the .save is generated from the .ph file but I'm not sure. Either way I haven't changed any parameters since some previous
test and it isn't exporting it. <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">If anyone has advice I would be greatly appreciated. I am also new to this forum.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Thanks and Best Regards,</div><div style="color: rgb(0, 0, 0); font-size:
16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Garrett Meeks. Undergraduate Student. University of Utah Materials Science and Engineering<br></div></div></body></html>