Calculate the DOS with B3LYP ?

[VASP001]

I have met the questions to calculate the Dos the system .
The system can't reach to the criterion of the accuracy,when I do non-selfconsistant compulation for the DOS .
And my INCAR is like this :

SYSTEM =Ti O
ENCUT =400
ISMEAR = 0
SIGMA =0.1

EDIFF =1.0E-4
EDIFFG =-1.0E-2

LREAL = AUTO
LSCALU =.FALSE.
ALGO =Damped
LPLANE =.TRUE.

NELMIN =4
NELMDL = -5
NELM = 60



ISTART =0


IBRION = -1

POTIM =0.5


LWAVE =.FALSE.
LCHARG =.TRUE.
ISIF = 2
ICHARG =11

ISYM =0

ISPIN =2

NSW = 0


AEXX =0.2
AGGAX =0.72

AGGAC =0.81
ALDAC =0.19

LHFCALC =.TRUE.
ENCUTFOCK =0

LMAXFOCK = 4


LORBIT =11
LEXCH = B3

GGA =B3

TIME =0.5

and KPOINS is as follows :

Automatic generation
0
Gamma
3 3 2
0.0 0.0 0.0

And The OSZICAR :


N E dE d eps ncg rms ort
DAV: 1 0.874934740230E+04 0.87493E+04 -0.40129E+05 1920 0.272E+03
DAV: 2 0.324272655437E+04 -0.55066E+04 -0.51707E+04 1920 0.849E+02
DAV: 3 0.114289751052E+04 -0.20998E+04 -0.16396E+04 1920 0.318E+02
DAV: 4 0.342974604800E+03 -0.79992E+03 -0.68545E+03 1920 0.166E+02
DAV: 5 0.940188314494E+02 -0.24896E+03 -0.23000E+03 1920 0.103E+02
SDA: 6 -0.420438097344E+03 -0.51446E+03 -0.10019E+03 1920 0.200E+03 0.000E+00
DMP: 7 0.181890572561E+02 0.43863E+03 0.17218E+03 1920 -0.833E+02-0.783E+03
DMP: 8 0.400923145391E+03 0.38273E+03 -0.10665E+02 1920 0.209E+03-0.564E+03
DMP: 9 0.397678568221E+03 -0.32446E+01 -0.33307E+02 1920 0.614E+02 0.158E+02
DMP: 10 0.351312744294E+03 -0.46366E+02 -0.72251E+02 1920 0.141E+03 0.105E+02
DMP: 11 0.334086536827E+03 -0.17226E+02 -0.82259E+01 1920 0.199E+02-0.103E+02
DMP: 12 0.330996043570E+03 -0.30905E+01 -0.38515E+02 1920 0.497E+02 0.821E+02
DMP: 13 0.324797578875E+03 -0.61985E+01 -0.16713E+02 1920 0.427E+02-0.277E+02
DMP: 14 0.323830832926E+03 -0.96675E+00 0.61207E+01 1920 -0.120E+02-0.661E+00
DMP: 15 0.327984374028E+03 0.41535E+01 0.10596E+02 1920 -0.129E+02-0.249E+02
DMP: 16 0.321632037618E+03 -0.63523E+01 -0.90402E+01 1920 0.101E+02 0.239E+02
DMP: 17 0.323271068798E+03 0.16390E+01 0.41160E+02 1920 -0.101E+03 0.568E+02
DMP: 18 0.316788997954E+03 -0.64821E+01 0.73140E+01 1920 -0.189E+02 0.129E+02
DMP: 19 0.313956340373E+03 -0.28327E+01 -0.59640E+02 1920 0.146E+03-0.804E+02
DMP: 20 0.316723838117E+03 0.27675E+01 -0.28890E+02 1920 0.757E+02-0.536E+02
DMP: 21 0.309496101665E+03 -0.72277E+01 -0.72638E+02 1920 0.173E+03-0.837E+02
DMP: 22 0.310755879388E+03 0.12598E+01 -0.98416E+02 1920 0.260E+03-0.189E+03
DMP: 23 0.295232796552E+03 -0.15523E+02 -0.17160E+02 1920 0.471E+02-0.382E+02
DMP: 24 0.310021297156E+03 0.14789E+02 -0.65516E+02 1920 0.152E+03-0.624E+02
DMP: 25 0.290551414296E+03 -0.19470E+02 0.27533E+01 1920 -0.207E+01-0.103E+02
DMP: 26 0.306910973704E+03 0.16360E+02 -0.52541E+02 1920 0.153E+03-0.145E+03
DMP: 27 0.287913023515E+03 -0.18998E+02 -0.60026E+02 1920 0.133E+03-0.378E+02
DMP: 28 0.297571955644E+03 0.96589E+01 -0.21423E+02 1920 0.881E+02-0.136E+03
DMP: 29 0.298320050579E+03 0.74809E+00 -0.47268E+02 1920 0.103E+03-0.243E+02
DMP: 30 0.306850484845E+03 0.85304E+01 0.28218E+02 1920 -0.334E+02-0.690E+02
DMP: 31 0.318451077032E+03 0.11601E+02 -0.45030E+00 1920 0.110E+02-0.303E+02
DMP: 32 0.313604612354E+03 -0.48465E+01 -0.43387E+01 1920 -0.486E+01 0.406E+02
DMP: 33 0.307857996501E+03 -0.57466E+01 0.36173E+02 1920 -0.579E+02-0.432E+02
DMP: 34 0.316793462927E+03 0.89355E+01 -0.24885E+01 1920 -0.149E+02 0.597E+02
DMP: 35 0.307971095728E+03 -0.88224E+01 0.16919E+02 1920 -0.553E+02 0.643E+02
DMP: 36 0.310049276478E+03 0.20782E+01 -0.38717E+01 1920 0.164E+02-0.258E+02
DMP: 37 0.299907910239E+03 -0.10141E+02 -0.69590E+00 1920 -0.571E+01 0.213E+02
DMP: 38 0.305659746572E+03 0.57518E+01 -0.40136E+02 1920 0.107E+03-0.798E+02
DMP: 39 0.296223410125E+03 -0.94363E+01 0.32559E+01 1920 -0.154E+02 0.266E+02
DMP: 40 0.292692798408E+03 -0.35306E+01 -0.62800E+02 1920 0.125E+03 0.505E+00
DMP: 41 0.307097620265E+03 0.14405E+02 -0.17612E+02 1920 0.501E+02-0.447E+02
DMP: 42 0.275617331776E+03 -0.31480E+02 -0.90025E+02 1920 0.194E+03-0.431E+02
DMP: 43 0.274557749590E+03 -0.10596E+01 0.86113E+01 1920 0.183E+02-0.106E+03
DMP: 44 0.304014899887E+03 0.29457E+02 -0.14314E+02 1920 0.324E+02-0.114E+02
DMP: 45 0.303778611940E+03 -0.23629E+00 0.26065E+02 1920 -0.319E+02-0.606E+02
DMP: 46 0.304767812193E+03 0.98920E+00 0.18904E+02 1920 -0.424E+02 0.139E+02
DMP: 47 0.326669169555E+03 0.21901E+02 0.59658E+02 1920 -0.144E+03 0.752E+02
DMP: 48 0.299054515069E+03 -0.27615E+02 -0.13524E+01 1920 -0.238E+01 0.152E+02
DMP: 49 0.310392002549E+03 0.11337E+02 0.97599E+01 1920 -0.114E+02-0.243E+02
DMP: 50 0.289861762239E+03 -0.20530E+02 0.72793E+01 1920 -0.143E+02-0.804E+00
DMP: 51 0.300931678948E+03 0.11070E+02 -0.17373E+02 1920 0.253E+02 0.285E+02
DMP: 52 0.290669209759E+03 -0.10262E+02 -0.72308E+01 1920 0.327E+02-0.548E+02
DMP: 53 0.271986516515E+03 -0.18683E+02 -0.78888E+02 1920 0.182E+03-0.735E+02
DMP: 54 0.267478396461E+03 -0.45081E+01 -0.76678E+02 1920 0.175E+03-0.663E+02
DMP: 55 0.288039470980E+03 0.20561E+02 -0.72392E+02 1920 0.179E+03-0.101E+03
DMP: 56 0.276305418961E+03 -0.11734E+02 -0.98051E+02 1920 0.229E+03-0.987E+02
DMP: 57 0.269608698564E+03 -0.66967E+01 0.40474E+01 1920 0.226E+02-0.922E+02
DMP: 58 0.305372952031E+03 0.35764E+02 -0.11953E+03 1920 0.285E+03-0.139E+03
DMP: 59 0.276042838647E+03 -0.29330E+02 -0.60740E+01 1920 0.191E+02-0.207E+02
DMP: 60 0.310865347654E+03 0.34823E+02 -0.66405E+02 1920 0.171E+03-0.115E+03
1 F= 0.31086535E+03 E0= 0.31088873E+03 d E =-.467571E-01 mag= 0.0000
62,1 Bot


I don't know the question .And my KPOINS is not vary dense .If I follow the rule N1=1/0.02 ,and the N1=6 N2=6 N3=5 .
Is the question because of the lack accuracy of the KPOINTS ?

Waiting for the reply.

[support_vasp]

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