Problem relaxation Dipole correction

[Damien]

Dear vasp users,

I have a problem when relaxing one of my structures by using the dipole correction. I first relaxed my structure (basically a molecule onto CNT) in a large vacuum box up to forces acting on each atom decrease below 0.005 eV/atom. Then I switched on the dipol correction flags (LDIPOL = T, IDIPOL =3) but the relaxation becomes strange: the forces are really high and the total energy is really huge for some iteration (cf below).

My question is what I can change to overcome this problem?
I have another question concerning the flag DIPOL. Is it a good idea to place the DIPOL center in the vacuum region of my supercell for this type of calculation (molecule onto CNT)?

Thank you in advance,

Regards,

Damien

My INCAR file is the following:
Startparameter for this Run:
NWRITE = 2;! LPETIM=F write-flag & timer
ISTART = 1;! job : 0-new 1-cont 2-samecut

Electronic Relaxation 10
PREC = HIGH;
EDIFF = 1E-06; ! stopping-criterion for ELM

Ionic Relaxation
NSW = 15;
EDIFFG = -5E-03;
IBRION = 1; ! ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2;

DOS related values:
ISMEAR = 0;
SIGMA = 0.1;

Electronic Relaxation 2
ALGO = V;
LREAL = T ! real-space projection
LVTOT = T;
LWAVE = T;
ADDGRID = T;
LSCALAPACK = T;
NPAR = 16;
LDIPOL = T;
IDIPOL = 3;

By doing "grep F OSZICAR" before dipole correction, I obtain:
1 F= -.90361507E+03 E0= -.90358348E+03 d E =-.903615E+03
2 F= -.90361499E+03 E0= -.90358343E+03 d E = .840818E-04
3 F= -.90361514E+03 E0= -.90358356E+03 d E =-.150371E-03
4 F= -.90361515E+03 E0= -.90358355E+03 d E =-.121233E-04
5 F= -.90361520E+03 E0= -.90358339E+03 d E =-.464098E-04
6 F= -.90361520E+03 E0= -.90358357E+03 d E =-.650238E-05
7 F= -.90361520E+03 E0= -.90358365E+03 d E = .950340E-05
8 F= -.90361523E+03 E0= -.90358359E+03 d E =-.316940E-04
9 F= -.90361522E+03 E0= -.90358360E+03 d E = .991071E-05
10 F= -.90361521E+03 E0= -.90358358E+03 d E = .206334E-05
11 F= -.90361523E+03 E0= -.90358353E+03 d E =-.128143E-04
12 F= -.90361522E+03 E0= -.90358365E+03 d E = .102225E-04
13 F= -.90361522E+03 E0= -.90358366E+03 d E =-.601878E-05
14 F= -.90361520E+03 E0= -.90358355E+03 d E = .199269E-04
15 F= -.90361521E+03 E0= -.90358352E+03 d E =-.103635E-04
16 F= -.90361521E+03 E0= -.90358355E+03 d E = .790939E-05
17 F= -.90361518E+03 E0= -.90358351E+03 d E = .296637E-04
18 F= -.90361521E+03 E0= -.90358343E+03 d E =-.337723E-04
19 F= -.90361519E+03 E0= -.90358339E+03 d E = .196152E-04
20 F= -.90361520E+03 E0= -.90358355E+03 d E =-.123201E-04
21 F= -.90361523E+03 E0= -.90358353E+03 d E =-.250411E-04
22 F= -.90361523E+03 E0= -.90358355E+03 d E =-.547264E-05


By doing "grep F OSZICAR" after dipole correction, I obtain:
1 F= -.90343193E+03 E0= -.90339308E+03 d E =-.903432E+03
2 F= -.88432727E+03 E0= -.88431803E+03 d E = .191047E+02
3 F= -.89676743E+03 E0= -.89675622E+03 d E =-.124402E+02
4 F= -.81498062E+03 E0= -.81495712E+03 d E = .817868E+02
5 F= -.80765140E+03 E0= -.80762198E+03 d E = .732922E+01
6 F= -.80775208E+03 E0= -.80771323E+03 d E =-.100680E+00
7 F= -.80733006E+03 E0= -.80729689E+03 d E = .422022E+00
8 F= -.78596312E+03 E0= -.78594666E+03 d E = .213669E+02
9 F= -.90867241E+03 E0= -.90865915E+03 d E =-.122709E+03
10 F= -.11310433E+05 E0= -.11310423E+05 d E =-.104018E+05
11 F= -.90233722E+03 E0= -.90229355E+03 d E = .104081E+05
12 F= -.89243581E+03 E0= -.89242800E+03 d E = .990141E+01
13 F= -.37237092E+03 E0= -.37232376E+03 d E = .520065E+03
14 F= -.85499539E+03 E0= -.85497779E+03 d E =-.482624E+03
15 F= -.10479601E+04 E0= -.10479283E+04 d E =-.192965E+03


When I do "grep TOTEN OUTCAR", I obtain : (for Iteration 14 and 15 of the dipole corrected relaxation)

free energy TOTEN = -372.370918 eV
free energy TOTEN = -602.56192459 eV
free energy TOTEN = -1361.83910378 eV
free energy TOTEN = -828.52615841 eV
free energy TOTEN = -808.98874773 eV
free energy TOTEN = -804.06648984 eV
free energy TOTEN = -16792.40681043 eV
free energy TOTEN = -4377.77639638 eV
free energy TOTEN = -271.70699750 eV
free energy TOTEN = -536.18894379 eV
free energy TOTEN = -28702.00630137 eV
free energy TOTEN = -7659.45913838 eV
free energy TOTEN = -16461.61331396 eV
free energy TOTEN = -1912.25791697 eV
free energy TOTEN = -1053.56748152 eV
free energy TOTEN = -762.62988171 eV
free energy TOTEN = -869.34418893 eV
free energy TOTEN = -915.63293801 eV
free energy TOTEN = -930.53252197 eV
free energy TOTEN = -925.51041242 eV
free energy TOTEN = -20962.92508254 eV
free energy TOTEN = -4825.95898733 eV
free energy TOTEN = -254.59775247 eV
free energy TOTEN = -613.34991587 eV
free energy TOTEN = -743.32117323 eV
free energy TOTEN = -20159.37969569 eV
free energy TOTEN = -19470.35318697 eV
free energy TOTEN = -501.27644315 eV
free energy TOTEN = -789.15496872 eV
free energy TOTEN = -27567.58968527 eV
free energy TOTEN = -17619.11200397 eV
free energy TOTEN = -604.09376409 eV
free energy TOTEN = -683.04981589 eV
free energy TOTEN = -788.48942238 eV
free energy TOTEN = -10477.25590751 eV
free energy TOTEN = -5331.44875408 eV
free energy TOTEN = -547.18468136 eV
free energy TOTEN = -34701.80373874 eV
free energy TOTEN = -3506.07180740 eV
free energy TOTEN = -672.56500646 eV
free energy TOTEN = -826.53560218 eV
free energy TOTEN = -904.25380945 eV
free energy TOTEN = -929.01435889 eV
free energy TOTEN = -926.83500504 eV
free energy TOTEN = -927.13211286 eV
free energy TOTEN = -926.88580634 eV
free energy TOTEN = -926.24249756 eV
free energy TOTEN = -926.55168036 eV
free energy TOTEN = -926.45017026 eV
free energy TOTEN = -925.64202874 eV
free energy TOTEN = -925.45280166 eV
free energy TOTEN = -925.17593144 eV
free energy TOTEN = -924.76727594 eV
free energy TOTEN = -922.81560334 eV
free energy TOTEN = -922.34951919 eV
free energy TOTEN = -921.52063774 eV
free energy TOTEN = -14537.07470735 eV
free energy TOTEN = -5381.38321982 eV
free energy TOTEN = -505.95702827 eV
free energy TOTEN = -779.56820434 eV
free energy TOTEN = -854.99538874 eV
free energy TOTEN = -854.995389 eV
free energy TOTEN = -19981.02524398 eV
free energy TOTEN = -3413.06471189 eV
free energy TOTEN = -3907.69625218 eV
free energy TOTEN = -2651.85260350 eV
free energy TOTEN = -1778.81318622 eV
free energy TOTEN = -1417.58203414 eV
free energy TOTEN = -6845.55992380 eV
free energy TOTEN = -2559.34093303 eV
free energy TOTEN = -1202.78182437 eV
free energy TOTEN = -4494.86981403 eV
free energy TOTEN = -7470.27739289 eV
free energy TOTEN = -1278.98458693 eV
free energy TOTEN = -12902.50561683 eV
free energy TOTEN = -9166.87738219 eV
free energy TOTEN = -1222.92642107 eV
free energy TOTEN = -14383.12552786 eV
free energy TOTEN = -9831.51983385 eV
free energy TOTEN = -1252.53704918 eV
free energy TOTEN = -1431.87271158 eV
free energy TOTEN = -1489.57387478 eV
free energy TOTEN = -1542.81100770 eV
free energy TOTEN = -1567.99830852 eV
free energy TOTEN = -1574.52563031 eV
free energy TOTEN = -1618.02436033 eV
free energy TOTEN = -1584.23378319 eV
free energy TOTEN = -1444.82720917 eV
free energy TOTEN = -1400.71901512 eV
free energy TOTEN = -1393.53691834 eV
free energy TOTEN = -1403.23345523 eV
free energy TOTEN = -1380.43938544 eV
free energy TOTEN = -1380.70043273 eV
free energy TOTEN = -1389.39444544 eV
free energy TOTEN = -1394.42415598 eV
free energy TOTEN = -1381.89506594 eV
free energy TOTEN = -1369.09709445 eV
free energy TOTEN = -1326.37447257 eV
free energy TOTEN = -1320.34882983 eV
free energy TOTEN = -1321.74097790 eV
free energy TOTEN = -1321.22160562 eV
free energy TOTEN = -1321.42707996 eV
free energy TOTEN = -1320.13417440 eV
free energy TOTEN = -1361.54732877 eV
free energy TOTEN = -1356.22346874 eV
free energy TOTEN = -1325.07778801 eV
free energy TOTEN = -1268.89110644 eV
free energy TOTEN = -1241.40014036 eV
free energy TOTEN = -1701.65635740 eV
free energy TOTEN = -1876.40794077 eV
free energy TOTEN = -2079.17407533 eV
free energy TOTEN = -2071.54076299 eV
free energy TOTEN = -1982.22254771 eV
free energy TOTEN = -1149.42588125 eV
free energy TOTEN = -1179.63489306 eV
free energy TOTEN = -1189.79393593 eV
free energy TOTEN = -1194.44387599 eV
free energy TOTEN = -1183.58306970 eV
free energy TOTEN = -1198.50328188 eV
free energy TOTEN = -1162.22311224 eV
free energy TOTEN = -1093.63272467 eV
free energy TOTEN = -1047.96012212 eV
free energy TOTEN = -1047.960122 eV

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP