What is the 2. order in OUTCAR

[tomoyuki_miyata]

Dear VASP community

In OUTCAR, there is an item called 2. order in () regarding the energy value for each iteration. What is this?

Thank you for advence.

[merzuk.kaltak]

Dear Tomoyki Miyata,

please upload a small section of the OUTCAR that contains this line.

[tomoyuki_miyata]

Dear merzuk.kaltak,

Thanks for your reply.
I attached the picture.

Screen Shot 2020-09-01 at 18.50.01.png

[tomoyuki_miyata]

Dear VASP community,

Since it seems that the image cannot be seen, the relevant part is presented in text.

Code: Select all

eigenvalue-minimisations  :214736
 total energy-change (2. order) :-0.1459692E+03  (-0.1169722E+03)
 number of electron     132.0000000 magnetization      35.9940000
 augmentation part      132.0000000 magnetization      35.9940000

[henrique_miranda]

Here is the code that writes that line:

Code: Select all

      WRITE(IO%IU6,2440) ICOUEV,DESUM(N),DESUM1
 2440 FORMAT(/' eigenvalue-minimisations  :',I6,/ &
     &       ' total energy-change (2. order) :',E14.7,'  (',E14.7,')')

DESUM(N) is the difference in total energy between two different SCF loops.
DESUM1 is the change of the eigenvalues also between two different SCF loops.

Hope this answers your question.

[tomoyuki_miyata]

Dear henrique miranda

Thank you so much for the reply.
So, in summary, Does 2. order means change of the eigenvalues also between two different SCF loops ?