IDIPOL=3

[jelenajelic]

Dear VASP users,
I have a question. I am trying to optimize structure of PdO(101) surface oxide over Pd(100) and I am using mirror sufraces. My INCAR file looks like:
ENCUT = 400.000
PREC = NORMAL
ISPIN = 1 non-spin polarized calculation
NELM = 400; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM

Ionic Relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 200 number of steps for IOM
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
POTIM = 0.5 time-step for ion-motion
ISIF = 2
GGA = 91
VOSKOWN = 1
ISYM = 0
ISMEAR = 1
SIGMA= 0.2
IDIPOL = 3

Electronic Relaxation 2
IALGO = 48 algorithm
LWAVE = F
LCHARG = F
LREAL = T real-space projection

NSIM = 4
NPAR = 4
LPLANE = T
LSCALU = F

My OSZICAR looks normal but when I do "grep F OSZICAR" I get somethin like this:

1 F= -.19545900E+03 E0= -.19541967E+03 d E =-.195459E+03
2 F= 0.24854544E+03 E0= 0.24858582E+03 d E =0.444004E+03
3 F= 0.17670886E+04 E0= 0.17671299E+04 d E =0.196255E+04
4 F= -.19602948E+03 E0= -.19598845E+03 d E =-.570473E+00
5 F= 0.25466676E+05 E0= 0.25466717E+05 d E =0.256627E+05
6 F= -.19093105E+03 E0= -.19089005E+03 d E =0.509842E+01
7 F= -.19645095E+03 E0= -.19641140E+03 d E =-.551990E+01
8 F= -.19662824E+03 E0= -.19659177E+03 d E =-.569719E+01
9 F= -.19681893E+03 E0= -.19678364E+03 d E =-.190687E+00
10 F= 0.55606747E+04 E0= 0.55607088E+04 d E =0.575730E+04
11 F= -.10101328E+03 E0= -.10098006E+03 d E =-.566169E+04
12 F= -.19712514E+03 E0= -.19709303E+03 d E =-.575780E+04
13 F= -.19721669E+03 E0= -.19718543E+03 d E =-.915564E-01
14 F= -.19723144E+03 E0= -.19720030E+03 d E =-.106307E+00
15 F= 0.31119246E+05 E0= 0.31119277E+05 d E =0.313165E+05
16 F= 0.10571500E+04 E0= 0.10571822E+04 d E =0.125438E+04
17 F= -.19737721E+03 E0= -.19734491E+03 d E =-.125453E+04
18 F= 0.69389986E+04 E0= 0.69390311E+04 d E =0.588185E+04
19 F= -.16343625E+03 E0= -.16340352E+03 d E =-.710243E+04
20 F= -.19751361E+03 E0= -.19748091E+03 d E =-.713651E+04
21 F= 0.91657610E+02 E0= 0.91691293E+02 d E =-.684734E+04
22 F= 0.16949904E+05 E0= 0.16949937E+05 d E =0.100109E+05
23 F= 0.29534168E+05 E0= 0.29534200E+05 d E =0.125843E+05
24 F= -.19760852E+03 E0= -.19757626E+03 d E =-.171475E+05
25 F= -.19763972E+03 E0= -.19760739E+03 d E =-.311941E-01
26 F= -.19764708E+03 E0= -.19761473E+03 d E =-.385586E-01
27 F= -.19269384E+03 E0= -.19266145E+03 d E =0.491468E+01
28 F= -.19011264E+03 E0= -.19008011E+03 d E =0.749589E+01
29 F= 0.59360011E+03 E0= 0.59363253E+03 d E =0.791209E+03
30 F= -.19757369E+03 E0= -.19754107E+03 d E =-.791174E+03
31 F= 0.11732273E+03 E0= 0.11735561E+03 d E =-.476277E+03
32 F= -.19767342E+03 E0= -.19764049E+03 d E =-.314996E+03
33 F= -.19769917E+03 E0= -.19766620E+03 d E =-.315022E+03
So, my question is: is there a mistake in my INCAR file? Second, if I use mirror surfaces do I need to use IDIPOL=3 or if I use IDIPOL=3 do I need mirror surfaces?!

Thank's. I will greatly appreciate any answer!

[support_vasp]

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