huge dE value in ionic steep

[scpeter@jncasr]

Dear all
I am optimizing a slab model of perovskite and getting a weird E0 value though the E value at the electronic convergence step looks good. I dont know why the dE for each ionic step is coming huge and at the same time it says ionic convergence is reached. plz .have a look at the output and INCAR file.
thanku you
regards
Riyaz
Global Parameters
OSZICAR:
17 F= -.56032353E+03 E0= -.56031244E+03 d E =-.913020E-04 mag= 49.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550766619959E+03 0.19048E-02 -0.78478E-02 8904 0.100E+00 0.150E-01
RMM: 2 -0.550768291353E+03 -0.16714E-02 -0.17108E-02 12249 0.397E-01 0.746E-02
RMM: 3 -0.550768611867E+03 -0.32051E-03 -0.25762E-03 11439 0.968E-02 0.729E-02
RMM: 4 -0.550768628373E+03 -0.16505E-04 -0.33588E-04 10923 0.346E-02 0.588E-02
RMM: 5 -0.550768619514E+03 0.88590E-05 -0.90836E-05 8248 0.220E-02 0.374E-02
RMM: 6 -0.550768618828E+03 0.68612E-06 -0.38328E-05 6360 0.174E-02 0.328E-02
RMM: 7 -0.550768610193E+03 0.86347E-05 -0.29128E-05 5753 0.179E-02 0.182E-02
RMM: 8 -0.550768615162E+03 -0.49693E-05 -0.38522E-05 6045 0.192E-02 0.764E-03
RMM: 9 -0.550768618745E+03 -0.35829E-05 -0.11797E-05 5118 0.191E-02 0.502E-03
RMM: 10 -0.550768621619E+03 -0.28736E-05 -0.65058E-06 5048 0.149E-02
18 F= 0.41399501E+05 E0= 0.41399512E+05 d E =0.419598E+05 mag= 49.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550768512279E+03 0.10647E-03 -0.78460E-03 9768 0.277E-01 0.400E-02
RMM: 2 -0.550768638781E+03 -0.12650E-03 -0.12791E-03 11765 0.111E-01 0.189E-02
RMM: 3 -0.550768661156E+03 -0.22375E-04 -0.18910E-04 8958 0.323E-02 0.121E-02
RMM: 4 -0.550768664835E+03 -0.36784E-05 -0.39290E-05 6011 0.215E-02 0.119E-02
RMM: 5 -0.550768665618E+03 -0.78306E-06 -0.10012E-05 5048 0.162E-02 0.922E-03
RMM: 6 -0.550768666252E+03 -0.63475E-06 -0.62146E-06 5006 0.142E-02 0.793E-03
RMM: 7 -0.550768667270E+03 -0.10180E-05 -0.39008E-06 5005 0.148E-02 0.473E-03
RMM: 8 -0.550768668679E+03 -0.14087E-05 -0.34638E-06 4999 0.132E-02 0.306E-03
RMM: 9 -0.550768669892E+03 -0.12125E-05 -0.27761E-06 4974 0.133E-02 0.206E-03
RMM: 10 -0.550768670752E+03 -0.86061E-06 -0.13884E-06 4883 0.105E-02
19 F= 0.24167030E+03 E0= 0.24168139E+03 d E =-.411578E+05 mag= 49.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550767747344E+03 0.92255E-03 -0.52294E-02 8744 0.712E-01 0.101E-01
RMM: 2 -0.550768581639E+03 -0.83429E-03 -0.84832E-03 12227 0.282E-01 0.481E-02
RMM: 3 -0.550768720945E+03 -0.13931E-03 -0.11929E-03 11421 0.679E-02 0.318E-02
RMM: 4 -0.550768731184E+03 -0.10239E-04 -0.17204E-04 9395 0.250E-02 0.272E-02
RMM: 5 -0.550768731358E+03 -0.17414E-06 -0.44716E-05 6398 0.189E-02 0.238E-02
RMM: 6 -0.550768729104E+03 0.22537E-05 -0.19599E-05 5634 0.151E-02 0.216E-02
RMM: 7 -0.550768724752E+03 0.43520E-05 -0.15661E-05 5301 0.164E-02 0.150E-02
RMM: 8 -0.550768722606E+03 0.21467E-05 -0.12226E-05 5165 0.177E-02 0.609E-03
RMM: 9 -0.550768723775E+03 -0.11694E-05 -0.77207E-06 5024 0.153E-02 0.357E-03
RMM: 10 -0.550768724974E+03 -0.11986E-05 -0.44874E-06 4975 0.134E-02
20 F= 0.41141483E+04 E0= 0.41141594E+04 d E =-.372854E+05 mag= 49.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550768683622E+03 0.40153E-04 -0.22529E-03 10448 0.161E-01 0.248E-02
RMM: 2 -0.550768727084E+03 -0.43462E-04 -0.42143E-04 10668 0.636E-02 0.148E-02
RMM: 3 -0.550768736413E+03 -0.93290E-05 -0.63917E-05 6744 0.222E-02 0.189E-02
RMM: 4 -0.550768737235E+03 -0.82194E-06 -0.16896E-05 5290 0.203E-02 0.876E-03
RMM: 5 -0.550768738690E+03 -0.14549E-05 -0.65520E-06 4941 0.137E-02 0.569E-03
RMM: 6 -0.550768739716E+03 -0.10257E-05 -0.34901E-06 4824 0.120E-02 0.482E-03
RMM: 7 -0.550768741599E+03 -0.18830E-05 -0.18583E-06 4826 0.107E-02 0.358E-03
RMM: 8 -0.550768743277E+03 -0.16781E-05 -0.19131E-06 4900 0.118E-02 0.232E-03
RMM: 9 -0.550768744695E+03 -0.14178E-05 -0.15814E-06 4811 0.975E-03 0.181E-03
RMM: 10 -0.550768745510E+03 -0.81571E-06 -0.12021E-06 4680 0.904E-03
21 F= -.55336126E+03 E0= -.55335018E+03 d E =-.466751E+04 mag= 49.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550768348171E+03 0.39652E-03 -0.17658E-02 9152 0.447E-01 0.674E-02
RMM: 2 -0.550768684053E+03 -0.33588E-03 -0.33644E-03 12063 0.176E-01 0.405E-02
RMM: 3 -0.550768748485E+03 -0.64432E-04 -0.48064E-04 10612 0.464E-02 0.532E-02
RMM: 4 -0.550768744403E+03 0.40818E-05 -0.75723E-05 7243 0.219E-02 0.247E-02
RMM: 5 -0.550768743510E+03 0.89304E-06 -0.13979E-05 5228 0.179E-02 0.163E-02
RMM: 6 -0.550768743411E+03 0.99215E-07 -0.66295E-06 4993 0.142E-02 0.139E-02
RMM: 7 -0.550768742763E+03 0.64787E-06 -0.71515E-06 5085 0.163E-02 0.749E-03
RMM: 8 -0.550768743241E+03 -0.47790E-06 -0.59612E-06 5049 0.153E-02 0.380E-03
RMM: 9 -0.550768743673E+03 -0.43202E-06 -0.37312E-06 4992 0.146E-02 0.256E-03
RMM: 10 -0.550768743863E+03 -0.19011E-06 -0.23165E-06 5004 0.124E-02
22 F= -.56032375E+03 E0= -.56031268E+03 d E =-.467447E+04 mag= 49.0000



input: ISTART = 1
ICHARG=2
ISPIN = 2
LMAXMIX = 4
LASPH = .TRUE.
MAGMOM = 16*4.5 33*0 11*0 12*0
LDAU = .TRUE.
LDAUL = 2 -1 -1 -1
LDAUU = 3.9 0.0 0.0 0.0
LDAUJ = 0.0 0.0 0.0 0.0
LCHARG = .TRUE.
ADDGRID= .TRUE.
#LSCALAPACK = .FALSE.
ALGO = Fast
IDIPOL = 3
#LDIPOL = .TRUE.
LREAL = Auto
Electronic Relaxation
LORBIT = 11
ISMEAR = 0
SIGMA = 0.05
ENCUT = 450
NELM = 150
NELMIN = 10
EDIFF = 1E-05
Ionic Relaxation
NSW = 100
IBRION = 2
ISIF = 2
IVDW = 11
NCORE = 4

[martin.schlipf]

Can you provide a complete set of input (INCAR, POSCAR, KPOINTS, POTCAR) and output files (OUTCAR, standard output), please?

[scpeter@jncasr]

thanks for the reply, yes
plz. have a look, I have shared only the order for POTCAR, not the whole file due to the word limit.

INCAR:
Global Parameters
ISTART = 1
ICHARG=2
ISPIN = 2
LMAXMIX = 4
LASPH = .TRUE.
MAGMOM = 16*4.5 33*0 11*0 12*0
LDAU = .TRUE.
LDAUL = 2 -1 -1 -1
LDAUU = 3.9 0.0 0.0 0.0
LDAUJ = 0.0 0.0 0.0 0.0
LCHARG = .TRUE.
ADDGRID= .TRUE.
#LSCALAPACK = .FALSE.
ALGO = Fast
IDIPOL = 3
#LDIPOL = .TRUE.
LREAL = Auto
Electronic Relaxation
LORBIT = 11
ISMEAR = 0
SIGMA = 0.05
ENCUT = 450
NELM = 150
NELMIN = 10
EDIFF = 1E-05
Ionic Relaxation
NSW = 100
IBRION = 2
ISIF = 2
IVDW = 11
NCORE = 4


POSCAR:
Wien97 struct file generated by XCrySDe
1.00000000000000
7.7521495819000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.7521495819000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 27.1471996307000012
Mn O N La
16 33 11 12
Selective dynamics
Direct
0.4984756248774939 0.0009386686122902 0.7276062549904201 T T T
0.9987641468479783 0.0009500515402375 0.7258555810754509 T T T
0.4993208936418975 0.5009649003253309 0.7277180818819950 T T T
0.9988751173661683 0.5007962654878245 0.7216414644997889 T T T
0.9991607044276339 0.0013256797260156 0.5775899244571542 T T T
0.4994418125271170 0.0010032504177420 0.5788129005151070 T T T
0.9958111627767176 0.5025513451265416 0.5773152497852010 T T T
0.4974136100972720 0.5011735154689472 0.5784770535955174 T T T
0.0023881780602090 0.4996052572023554 0.4326068851197603 T T T
0.5024419472044456 0.5017595107305274 0.4324439210055306 T T T
0.0007767565054100 0.0002242689009406 0.4311437845324114 T T T
0.4992437574869733 0.0014426381149231 0.4309118853661640 T T T
0.9980714540505260 0.5029699411820612 0.2882987603271742 T T T
0.4982381365625942 0.5031132288510801 0.2838979541948280 T T T
0.4979311586302221 0.0031907165895431 0.2819585714357674 T T T
0.9992035745895149 0.0036555384484857 0.2821844441270070 T T T
0.2492689609104135 0.5106161585657356 0.7178339440762694 T T T
0.7494348943744314 0.4926428486961293 0.7150270956719886 T T T
0.2485640831851211 0.9930118366054566 0.7164870310665180 T T T
0.7487449273413472 0.0090704784304589 0.7170331334286438 T T T
0.0077906590620987 0.2506403657521084 0.7189306517091941 T T T
0.9888112035075933 0.7505358350497242 0.7177642428068719 T T T
0.9969645216190829 0.0022253300237282 0.6468477004917140 T T T
0.5012089557991932 -0.0003755331762534 0.6490946705989419 T T T
0.4939237835145441 0.5013747479695850 0.6483169551443719 T T T
0.9422835445127948 0.2497698025247356 0.5770851499971493 T T T
0.0535086674937056 0.7538549188906059 0.5774960358572593 T T T
0.5529328630272687 0.2507725074579472 0.5775437004192037 T T T
0.4438833860650941 0.7513658424910281 0.5774790124978798 T T T
0.2489819373174706 0.4483647929935294 0.5760043041217736 T T T
0.7464521611160345 0.5566348791947426 0.5779698842017986 T T T
0.4999998810000008 0.4999998810000008 0.5058692100000002 F F F
0.4999998810000008 0.0000000000000000 0.5052256580000005 F F F
0.0000000000000000 0.0000000000000000 0.5048177839999965 F F F
0.0513237796373138 0.2493071423528148 0.4323088090183805 T T T
0.9527733810611453 0.7519239226998498 0.4337376403226259 T T T
0.2502521617809297 0.9512579770231189 0.4339021454677154 T T T
0.7502824465782857 0.0507443176342831 0.4305951001937353 T T T
0.2532293871541245 0.5523404107309651 0.4308601799231061 T T T
0.7502169081555002 0.4483687585565788 0.4344765916449893 T T T
0.5098697713516229 0.5013164016791513 0.3629937999797546 T T T
0.0099508550903918 -0.0017787367818005 0.3613649956260242 T T T
0.4871832541072508 0.0032532451212651 0.3605949789756238 T T T
0.9910021355925250 0.2537629697888356 0.2946258359777232 T T T
0.0089641317913192 0.7528542446035000 0.2924555695475985 T T T
0.5050891801805415 0.2534883296765553 0.2930022332101508 T T T
0.4893305204935494 0.7527144687284975 0.2930730538106243 T T T
0.2478882905778342 0.4941203680556961 0.2942741345545674 T T T
0.7477040702697276 0.5127692704849154 0.2887018037301980 T T T
0.4923826309345909 0.2515688699351660 0.7326870468245467 T T T
0.5058010412444087 0.7508159101303999 0.7327044559530067 T T T
0.0075035777360152 0.4963468531079207 0.6479776291948620 T T T
0.2485999827258811 0.0493488097958656 0.5772034160529498 T T T
0.7494264217428814 0.9532580810866649 0.5767343418966365 T T T
0.0000000000000000 0.4999998810000008 0.5055875179999987 F F F
0.4550627708353019 0.2518457890958791 0.4329634074908301 T T T
0.5471047722556647 0.7508249731605641 0.4325723249859217 T T T
0.9840121400801353 0.5085682316963817 0.3620403306074791 T T T
0.2481660734386711 0.0101535506869808 0.2753179791831822 T T T
0.7490469661538360 0.9961728932221988 0.2795727374067022 T T T
0.2449106589099752 0.2534983459751270 0.6557009933620980 T T T
0.7567566649011345 0.2486606891843558 0.6541553028740792 T T T
0.2417801190571889 0.7514367472948839 0.6544186430486983 T T T
0.7515729728777427 0.7521149327323433 0.6553753064137651 T T T
0.2499277000000006 0.2479888800000012 0.5039203759999964 F F F
0.7500722999999994 0.2479888800000012 0.5039203759999964 F F F
0.2499277000000006 0.7520111199999988 0.5039203759999964 F F F
0.7500722999999994 0.7520111199999988 0.5039203759999964 F F F
0.2510166510889366 0.2543688768539046 0.3550454817319292 T T T
0.7469272405051859 0.2630324854421234 0.3552159172707253 T T T
0.2495763462139748 0.7471274855114487 0.3555463851005752 T T T
0.7497242735329948 0.7495776729810868 0.3532216392661911 T T T

KPOINTS
K-Spacing Value to Generate K-Mesh: 0.040
0
Monkhorst-Pack
3 3 1
0.0 0.0 0.0

POTCAR
PAW_PBE Mn_pv 02Aug2007
13.0000000000000

PAW_PBE O 08Apr2002
6.00000000000000

PAW_PBE N 08Apr2002
5.00000000000000

PAW_PBE La 06Sep2000
11.0000000000000

[scpeter@jncasr]

https://drive.google.com/file/d/1rIREQc ... sp=sharing

you can also get file from my drive via this link.
Thank you

[martin.schlipf]

The link is dead

Sorry, the file you have requested does not exist.

Make sure that you have the correct URL and the file exists.

Please make sure to include the output of the calculation as well.

[scpeter@jncasr]

https://drive.google.com/file/d/1_LBzfJ ... sp=sharing

plz try this, sry for the inconvenience

[martin.schlipf]

Sorry I still cannot access it. Now I get an error message

You need access
Request access, or switch to an account with access.

[scpeter@jncasr]

https://drive.google.com/file/d/1_LBzfJ ... sp=sharing


plz. try this

[martin.schlipf]

Thank you for the input and output files.

It seems that something is not working as intended with the dipole correction. If you look for the term dipol+quadrupol energy correction in your OUTCAR file, you will see that it wildly oscillates. This in turn causes the jumps in the total energy. It appears that the dipole correction is not accounted for when judging whether the calculation should stop. I will inquire whether that is by design or by mistake.

One thing you could try is to fix the dipole center by hand. You can do this with the DIPOL tag. Please choose a position in the vacuum region and check whether that solves your issue.

[martin.schlipf]

I got some more input on this issue: With LDIPOL = F, only the total energy is corrected not the potential. You should also verify that your system is converged with respect to the vacuum size.

If fixing the position of DIPOL does not help to solve the issue, converge the calculation without dipole corrections and try to include them only in the last step.

[scpeter@jncasr]

Thank you for the suggestion, I will surely try it. As you said with LDIPOL = F the total energy is corrected so my question is if the energy value and the structural parameters are reliable without the LDIPOL tag.