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What is the 2. order in OUTCAR
Posted: Thu Aug 27, 2020 7:26 am
by 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.
Re: What is the 2. order in OUTCAR
Posted: Tue Sep 01, 2020 7:51 am
by merzuk.kaltak
Dear Tomoyki Miyata,
please upload a small section of the OUTCAR that contains this line.
Re: What is the 2. order in OUTCAR
Posted: Tue Sep 01, 2020 9:56 am
by tomoyuki_miyata
Dear merzuk.kaltak,
Thanks for your reply.
I attached the picture.
Screen Shot 2020-09-01 at 18.50.01.png
Re: What is the 2. order in OUTCAR
Posted: Thu Sep 03, 2020 11:09 am
by 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
Re: What is the 2. order in OUTCAR
Posted: Fri Oct 02, 2020 10:34 am
by 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.
Re: What is the 2. order in OUTCAR
Posted: Wed Oct 07, 2020 3:58 am
by 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 ?