[QE-users] higher total energy in the last stage of vc-relax
mehrdad zamzamian
mehrdad.zamzamian at gmail.com
Tue May 28 17:54:27 CEST 2019
With regard
when i want to relax my cell using vc-relax, the convergence is achieved,
but I face a strange case. Total energy in the final stage increases as
compared to the previous one. for example
total energy = -247.59002368 Ry
total energy = -247.58924945 Ry
total energy = -247.59088083 Ry
total energy = -247.59072246 Ry
total energy = -247.59125131 Ry
total energy = -247.59093368 Ry
total energy = -247.59106123 Ry
total energy = -247.59106093 Ry
! total energy = -247.59106127 Ry
The total energy is the sum of the following terms:
total energy = -243.69541769 Ry
total energy = -247.69824585 Ry
total energy = -247.54232603 Ry
total energy = -247.63342466 Ry
total energy = -247.64259801 Ry
total energy = -247.64220374 Ry
total energy = -247.64332521 Ry
total energy = -247.64332485 Ry
total energy = -247.64332190 Ry
total energy = -247.64332257 Ry
! total energy = -247.64332336 Ry
The total energy is the sum of the following terms:
total energy = -242.14907135 Ry
total energy = -247.72926932 Ry
total energy = -247.70604909 Ry
total energy = -247.70434563 Ry
total energy = -247.71261404 Ry
total energy = -247.71234041 Ry
total energy = -247.71242982 Ry
total energy = -247.71247293 Ry
total energy = -247.71247526 Ry
total energy = -247.71247724 Ry
total energy = -247.71247892 Ry
total energy = -247.71248024 Ry
! total energy = -247.71248583 Ry
The total energy is the sum of the following terms:
total energy = -249.53370221 Ry
total energy = -246.56168268 Ry
total energy = -247.80538679 Ry
total energy = -248.02150983 Ry
total energy = -247.20164339 Ry
total energy = -247.72455911 Ry
total energy = -247.70953227 Ry
total energy = -247.70363286 Ry
total energy = -247.72120663 Ry
total energy = -247.72079954 Ry
total energy = -247.72100110 Ry
total energy = -247.72104931 Ry
total energy = -247.72105084 Ry
total energy = -247.72105154 Ry
! total energy = -247.72105458 Ry
The total energy is the sum of the following terms:
total energy = -239.19329726 Ry
total energy = -248.32657483 Ry
total energy = -247.42488015 Ry
total energy = -247.75381340 Ry
total energy = -247.75556015 Ry
total energy = -247.77305174 Ry
total energy = -247.73682991 Ry
total energy = -247.73404322 Ry
total energy = -247.74093764 Ry
total energy = -247.73900755 Ry
total energy = -247.73918472 Ry
total energy = -247.73909016 Ry
total energy = -247.73911343 Ry
total energy = -247.73880685 Ry
total energy = -247.73813372 Ry
total energy = -247.73848438 Ry
total energy = -247.73847483 Ry
total energy = -247.73853098 Ry
total energy = -247.73850228 Ry
total energy = -247.73851550 Ry
total energy = -247.73851422 Ry
total energy = -247.73851332 Ry
total energy = -247.73851532 Ry
! total energy = -247.73851534 Ry
The total energy is the sum of the following terms:
total energy = -246.52984283 Ry
total energy = -247.77846350 Ry
total energy = -247.71603843 Ry
total energy = -247.74170092 Ry
total energy = -247.74206076 Ry
total energy = -247.74149445 Ry
total energy = -247.74181677 Ry
total energy = -247.74181114 Ry
total energy = -247.74181252 Ry
total energy = -247.74181182 Ry
! total energy = -247.74181230 Ry
The total energy is the sum of the following terms:
total energy = -247.48440162 Ry
total energy = -247.75010829 Ry
total energy = -247.75312836 Ry
total energy = -247.74504810 Ry
total energy = -247.73757007 Ry
total energy = -247.74222517 Ry
total energy = -247.74226380 Ry
total energy = -247.74204838 Ry
total energy = -247.74212675 Ry
total energy = -247.74213089 Ry
total energy = -247.74214589 Ry
total energy = -247.74211558 Ry
total energy = -247.74212216 Ry
total energy = -247.74212206 Ry
total energy = -247.74212212 Ry
total energy = -247.74212196 Ry
! total energy = -247.74212207 Ry
The total energy is the sum of the following terms:
total energy = -247.74046858 Ry
total energy = -247.74218262 Ry
total energy = -247.74217853 Ry
total energy = -247.74218514 Ry
total energy = -247.74218681 Ry
total energy = -247.74214516 Ry
total energy = -247.74205450 Ry
total energy = -247.74221990 Ry
total energy = -247.74231610 Ry
total energy = -247.74196449 Ry
total energy = -247.74212672 Ry
total energy = -247.74212668 Ry
total energy = -247.74212650 Ry
! total energy = -247.74212659 Ry
The total energy is the sum of the following terms:
total energy = -247.74163500 Ry
total energy = -247.74214307 Ry
total energy = -247.74214151 Ry
total energy = -247.74214230 Ry
total energy = -247.74214081 Ry
total energy = -247.74208689 Ry
total energy = -247.74214068 Ry
total energy = -247.74218004 Ry
total energy = -247.74208272 Ry
total energy = -247.74212669 Ry
total energy = -247.74212675 Ry
total energy = -247.74212676 Ry
total energy = -247.74212677 Ry
total energy = -247.74212678 Ry
total energy = -247.74212680 Ry
total energy = -247.74212678 Ry
total energy = -247.74212678 Ry
total energy = -247.74212677 Ry
! total energy = -247.74212677 Ry
The total energy is the sum of the following terms:
total energy = -247.74193429 Ry
total energy = -247.74213304 Ry
total energy = -247.74213375 Ry
total energy = -247.74213303 Ry
total energy = -247.74212812 Ry
total energy = -247.74212022 Ry
total energy = -247.74213951 Ry
total energy = -247.74212486 Ry
total energy = -247.74212526 Ry
total energy = -247.74212682 Ry
! total energy = -247.74212684 Ry
The total energy is the sum of the following terms:
total energy = -247.74206038 Ry
total energy = -247.74212886 Ry
total energy = -247.74212907 Ry
total energy = -247.74212894 Ry
total energy = -247.74212773 Ry
total energy = -247.74212378 Ry
total energy = -247.74213318 Ry
total energy = -247.74212779 Ry
total energy = -247.74212660 Ry
total energy = -247.74212665 Ry
! total energy = -247.74212688 Ry
The total energy is the sum of the following terms:
total energy = -247.74211699 Ry
total energy = -247.74212717 Ry
total energy = -247.74212719 Ry
total energy = -247.74212712 Ry
total energy = -247.74212680 Ry
total energy = -247.74212687 Ry
total energy = -247.74212743 Ry
total energy = -247.74212745 Ry
total energy = -247.74212783 Ry
total energy = -247.74212614 Ry
! total energy = -247.74212689 Ry
The total energy is the sum of the following terms:
total energy = -247.73641383 Ry
total energy = -247.73558496 Ry
total energy = -247.73571871 Ry
total energy = -247.73583115 Ry
total energy = -247.73580763 Ry
total energy = -247.73581960 Ry
total energy = -247.73582095 Ry
total energy = -247.73582049 Ry
total energy = -247.73582067 Ry
! total energy = -247.73582068 Ry
As you can see, the final energy is -247.73582068 Ry, whereas the total
energy at on stage before last scf ( -247.74212689 Ry ) is minimal, and
there is a rise in the last stage (see figure). What can be the cause? What
amount of total energy should be selected as energy? Given the uprising,
how has convergence been achieved?
[image: optimize-test1.png]
Thanks
Seyed Mehrdad Zamzamian
Sharif University of Technology, Tehran, Iran
Energy engineering department
E-mail: mehrdad.zamzamian at gmail.com
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