Clarification on d E in stdout, OSZICAR

Message

tibeten · #1 Post by **tibeten** » Thu Jul 19, 2012 1:35 am

HI,

I am not sure if this has been discussed. I searched the forum, but could not find any. According to the manual, d E at the end of the SCF loop in the the OSZICAR file corresponds to the change of total energies (sigma-> 0) successive ionic steps. In my case, for example, the OSZICAR gives me:

"
......
12 F= -.17121088E+04 E0= -.17121770E+04 d E =0.160753E+00 mag= 0.8465
13 F= -.17121089E+04 E0= -.17121771E+04 d E =0.160661E+00 mag= 0.8464
14 F= -.17121089E+04 E0= -.17121771E+04 d E =0.160620E+00 mag= 0.8462
15 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160602E+00 mag= 0.8461
16 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160588E+00 mag= 0.8460
17 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160582E+00 mag= 0.8459
18 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160578E+00 mag= 0.8459
19 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160576E+00 mag= 0.8458
20 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160574E+00 mag= 0.8457
21 F= -.17121090E+04 E0= -.17121772E+04 d E =0.160573E+00 mag= 0.8457
......"

E0 does not seem to change as much as d E indicates, and I am having trouble converging the total energy for this system. So, I would appreciate it if some clarification/comment can be made on. I can provide additional information if needed.

Thanks in advance!

#2 Post by **admin** » Fri Jul 20, 2012 1:43 pm

this looks strange. please give some more details of your calculation (vasp-version, INCAR file,..)