Energy is not converged with HSE06 under polarized-system

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Energy is not converged with HSE06 under polarized-system

Postby VASP001 » Mon Sep 11, 2017 4:30 am

The system is polarized bulk materials with dipole moment. My INCAR is as followed:

NCORE = 6

#Startparameter for this run:
PREC = Normal
ISTART = 0
ICHARG = 2
ISPIN = 1
#MAGMOM=71*6
LORBIT = 11

#Electronic Relaxation
ENCUT = 400
NELM = 666; NELMIN= 6; NELMDL= -5
EDIFF = 1E-6
LREAL = F
ALGO = Normal

#Ionic relaxation
EDIFFG = -1E-3
NSW = 0
IBRION = -1
ADDGRID= .T.
ISIF = 2
ISYM = 0
POTIM = 0.6

LVDW = .TRUE.

#DOS related values
#EMIN = 10.00; EMAX =-10.00
ISMEAR = 0
SIGMA = 0.02
#NBANDS = 360

#Write flags
LWAVE = T
LCHARG = F

LAECHG = F
NWRITE = 0

# IBand
#LPARD =.TRUE.
#IBAND =115 116
#KPUSE =9 10
#LSEPK = T
#LSEPB =.TRUE.

#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
LMAXFOCK = 4
ALGO = Normal
TIME = 0.8
PRECFOCK = L
#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
#
IDIPOL=3
DIPOL = 0.65442686 0.57721252 0.40172038 (This value the centroid of the bulk materials)
LDIPOL= .TRUE.


My OSZICAR is like this:

N E dE d eps ncg rms rms(c)
DAV: 1 0.117058306925E+04 0.11706E+04 -0.69313E+04 1440 0.167E+03
DAV: 2 0.669937094637E+02 -0.11036E+04 -0.10855E+04 1088 0.677E+02
DAV: 3 -0.113589389776E+03 -0.18058E+03 -0.17556E+03 1472 0.213E+02
DAV: 4 -0.125429937404E+03 -0.11841E+02 -0.11649E+02 1288 0.588E+01
DAV: 5 -0.192207851894E+03 -0.66778E+02 -0.10603E+01 1280 0.164E+01 0.856E+01
DAV: 6 -0.192219979702E+04 -0.17300E+04 -0.34245E+04 1832 0.412E+02 0.256E+02
DAV: 7 -0.197702060033E+04 -0.54821E+02 -0.53162E+04 1784 0.637E+02 0.550E+02
DAV: 8 -0.136656848832E+04 0.61045E+03 -0.40611E+04 1744 0.482E+02 0.540E+02
DAV: 9 -0.484495689380E+03 0.88207E+03 -0.14134E+04 1696 0.380E+02 0.237E+02
DAV: 10 -0.492921070887E+02 0.43520E+03 -0.27974E+03 1768 0.198E+02 0.151E+02
DAV: 11 -0.335025747907E+03 -0.28573E+03 -0.36357E+03 1920 0.163E+02 0.161E+02
DAV: 12 -0.237812550558E+04 -0.20431E+04 -0.50078E+04 1760 0.508E+02 0.512E+02
DAV: 13 -0.116127085608E+04 0.12169E+04 -0.36289E+04 1696 0.455E+02 0.442E+02
DAV: 14 -0.188322132775E+04 -0.72195E+03 -0.48192E+04 1888 0.619E+02 0.366E+02
DAV: 15 -0.473020328579E+03 0.14102E+04 -0.14816E+04 1752 0.378E+02 0.309E+02
DAV: 16 -0.218285711462E+03 0.25473E+03 -0.58643E+03 1920 0.235E+02 0.170E+02
DAV: 17 -0.119562418265E+04 -0.97734E+03 -0.23283E+04 1904 0.302E+02 0.261E+02
DAV: 18 -0.167597232821E+04 -0.48035E+03 -0.41985E+04 1792 0.444E+02 0.408E+02
DAV: 19 -0.163173852578E+04 0.44234E+02 -0.44376E+04 1792 0.489E+02 0.437E+02
DAV: 20 -0.997683070452E+03 0.63406E+03 -0.30498E+04 1784 0.511E+02 0.269E+02
DAV: 21 -0.450164146159E+03 0.54752E+03 -0.11001E+04 1848 0.319E+02 0.229E+02
DAV: 22 -0.511407367866E+03 -0.61243E+02 -0.12221E+04 1920 0.238E+02 0.235E+02
DAV: 23 -0.195345789607E+04 -0.14421E+04 -0.42065E+04 1768 0.438E+02 0.322E+02
DAV: 24 -0.163186672220E+04 0.32159E+03 -0.47530E+04 1768 0.562E+02 0.419E+02
DAV: 25 -0.123463743640E+04 0.39723E+03 -0.34813E+04 1752 0.484E+02 0.362E+02
DAV: 26 -0.459776920253E+03 0.77486E+03 -0.13026E+04 1856 0.320E+02 0.200E+02
DAV: 27 -0.225577507627E+03 0.23420E+03 -0.64959E+03 1920 0.203E+02 0.153E+02
DAV: 28 -0.896962390694E+03 -0.67138E+03 -0.17634E+04 1912 0.289E+02 0.249E+02
DAV: 29 -0.200384757843E+04 -0.11069E+04 -0.45476E+04 1760 0.479E+02 0.325E+02
DAV: 30 -0.167542098288E+04 0.32843E+03 -0.49098E+04 1776 0.571E+02 0.433E+02
DAV: 31 -0.101626271496E+04 0.65916E+03 -0.29728E+04 1696 0.459E+02 0.358E+02
DAV: 32 -0.364826584277E+03 0.65144E+03 -0.97152E+03 1888 0.294E+02 0.200E+02
DAV: 33 -0.335589260095E+03 0.29237E+02 -0.84432E+03 1920 0.201E+02 0.183E+02
DAV: 34 -0.151387597987E+04 -0.11783E+04 -0.31759E+04 1832 0.369E+02 0.400E+02
DAV: 35 -0.180461088548E+04 -0.29073E+03 -0.45578E+04 1752 0.490E+02 0.392E+02
DAV: 36 -0.169567627703E+04 0.10893E+03 -0.48823E+04 1776 0.606E+02 0.392E+02
DAV: 37 -0.743791690858E+03 0.95188E+03 -0.21694E+04 1680 0.423E+02 0.324E+02
DAV: 38 -0.258126581316E+03 0.48567E+03 -0.70684E+03 1920 0.265E+02 0.181E+02
DAV: 39 -0.654858412374E+03 -0.39673E+03 -0.13041E+04 1920 0.225E+02 0.225E+02
DAV: 40 -0.182462159480E+04 -0.11698E+04 -0.41829E+04 1776 0.437E+02 0.440E+02
DAV: 41 -0.149864250337E+04 0.32598E+03 -0.41498E+04 1784 0.461E+02 0.417E+02
DAV: 42 -0.149942376198E+04 -0.78126E+00 -0.42691E+04 1784 0.576E+02 0.339E+02
DAV: 43 -0.571567126594E+03 0.92786E+03 -0.15801E+04 1768 0.380E+02 0.286E+02
DAV: 44 -0.325143523492E+03 0.24642E+03 -0.84495E+03 1920 0.244E+02 0.158E+02
DAV: 45 -0.119085321979E+04 -0.86571E+03 -0.24749E+04 1912 0.343E+02 0.262E+02
DAV: 46 -0.160590425901E+04 -0.41505E+03 -0.40687E+04 1832 0.463E+02 0.405E+02
DAV: 47 -0.155568698626E+04 0.50217E+02 -0.42275E+04 1800 0.489E+02 0.423E+02
DAV: 48 -0.971610188193E+03 0.58408E+03 -0.29611E+04 1776 0.508E+02 0.268E+02
DAV: 49 -0.425467291978E+03 0.54614E+03 -0.10488E+04 1872 0.317E+02 0.230E+02
DAV: 50 -0.545969303122E+03 -0.12050E+03 -0.12704E+04 1920 0.240E+02 0.240E+02
DAV: 51 -0.202495766452E+04 -0.14790E+04 -0.43619E+04 1760 0.452E+02 0.326E+02
DAV: 52 -0.164634453840E+04 0.37861E+03 -0.48251E+04 1760 0.568E+02 0.426E+02
DAV: 53 -0.121212517048E+04 0.43422E+03 -0.34326E+04 1720 0.485E+02 0.364E+02
DAV: 54 -0.439989522945E+03 0.77214E+03 -0.12232E+04 1840 0.314E+02 0.195E+02
DAV: 55 -0.181057940355E+03 0.25893E+03 -0.56962E+03 1920 0.194E+02 0.164E+02
DAV: 56 -0.888708076887E+03 -0.70765E+03 -0.16474E+04 1920 0.304E+02 0.244E+02
DAV: 57 -0.222140180673E+04 -0.13327E+04 -0.49853E+04 1752 0.498E+02 0.318E+02
DAV: 58 -0.163079814967E+04 0.59060E+03 -0.49201E+04 1768 0.581E+02 0.449E+02
DAV: 59 -0.101590617798E+04 0.61489E+03 -0.29019E+04 1664 0.458E+02 0.352E+02
DAV: 60 -0.325113745933E+03 0.69079E+03 -0.88971E+03 1912 0.281E+02 0.193E+02
DAV: 61 -0.245350645004E+03 0.79763E+02 -0.66068E+03 1912 0.193E+02 0.166E+02
DAV: 62 -0.146072498899E+04 -0.12154E+04 -0.29009E+04 1808 0.421E+02 0.316E+02
DAV: 63 -0.188840803439E+04 -0.42768E+03 -0.46783E+04 1760 0.499E+02 0.359E+02
DAV: 64 -0.169652723820E+04 0.19188E+03 -0.49387E+04 1760 0.608E+02 0.424E+02
DAV: 65 -0.746777875149E+03 0.94975E+03 -0.21963E+04 1664 0.421E+02 0.336E+02
DAV: 66 -0.242871533833E+03 0.50391E+03 -0.67565E+03 1920 0.263E+02 0.182E+02
DAV: 67 -0.603315525877E+03 -0.36044E+03 -0.11978E+04 1904 0.222E+02 0.217E+02
DAV: 68 -0.187086186492E+04 -0.12675E+04 -0.42574E+04 1776 0.436E+02 0.449E+02
DAV: 69 -0.146538774948E+04 0.40547E+03 -0.40846E+04 1768 0.458E+02 0.421E+02
DAV: 70 -0.153474709892E+04 -0.69359E+02 -0.42976E+04 1808 0.576E+02 0.340E+02
DAV: 71 -0.564772387737E+03 0.96997E+03 -0.15880E+04 1744 0.378E+02 0.287E+02
DAV: 72 -0.315942788920E+03 0.24883E+03 -0.82742E+03 1920 0.243E+02 0.158E+02
DAV: 73 -0.120893583779E+04 -0.89299E+03 -0.25034E+04 1888 0.354E+02 0.262E+02
DAV: 74 -0.161887233038E+04 -0.40994E+03 -0.41033E+04 1824 0.469E+02 0.393E+02
DAV: 75 -0.155378200620E+04 0.65090E+02 -0.42325E+04 1784 0.488E+02 0.429E+02
DAV: 76 -0.934375960882E+03 0.61941E+03 -0.28621E+04 1760 0.498E+02 0.267E+02
DAV: 77 -0.408932929852E+03 0.52544E+03 -0.10217E+04 1848 0.311E+02 0.222E+02
DAV: 78 -0.573032754679E+03 -0.16410E+03 -0.13131E+04 1920 0.237E+02 0.251E+02
DAV: 79 -0.204137125830E+04 -0.14683E+04 -0.44071E+04 1760 0.459E+02 0.333E+02
DAV: 80 -0.165647407655E+04 0.38490E+03 -0.48546E+04 1768 0.570E+02 0.423E+02
DAV: 81 -0.120999847553E+04 0.44648E+03 -0.34357E+04 1728 0.485E+02 0.368E+02
DAV: 82 -0.442890479996E+03 0.76711E+03 -0.12287E+04 1856 0.317E+02 0.206E+02
DAV: 83 -0.182117049679E+03 0.26077E+03 -0.57368E+03 1904 0.196E+02 0.169E+02
DAV: 84 -0.871637177997E+03 -0.68952E+03 -0.16158E+04 1912 0.304E+02 0.238E+02
DAV: 85 -0.223687792087E+04 -0.13652E+04 -0.49972E+04 1752 0.498E+02 0.328E+02
DAV: 86 -0.163018171326E+04 0.60670E+03 -0.49260E+04 1768 0.580E+02 0.456E+02
DAV: 87 -0.101606304755E+04 0.61412E+03 -0.28963E+04 1696 0.455E+02 0.346E+02
DAV: 88 -0.320381358612E+03 0.69568E+03 -0.88610E+03 1896 0.279E+02 0.193E+02
DAV: 89 -0.249536357295E+03 0.70845E+02 -0.66296E+03 1920 0.192E+02 0.167E+02
DAV: 90 -0.152126073610E+04 -0.12717E+04 -0.30432E+04 1792 0.428E+02 0.345E+02
DAV: 91 -0.186568679717E+04 -0.34443E+03 -0.46573E+04 1760 0.497E+02 0.378E+02
DAV: 92 -0.173128355515E+04 0.13440E+03 -0.50156E+04 1792 0.612E+02 0.415E+02
DAV: 93 -0.745757775167E+03 0.98553E+03 -0.21855E+04 1688 0.422E+02 0.336E+02
DAV: 94 -0.243566600940E+03 0.50219E+03 -0.66308E+03 1912 0.263E+02 0.187E+02
DAV: 95 -0.606102655737E+03 -0.36254E+03 -0.12085E+04 1920 0.219E+02 0.214E+02
DAV: 96 -0.189396690883E+04 -0.12879E+04 -0.43000E+04 1760 0.436E+02 0.442E+02
DAV: 97 -0.149263729181E+04 0.40133E+03 -0.41560E+04 1784 0.460E+02 0.429E+02
DAV: 98 -0.153973046532E+04 -0.47093E+02 -0.43474E+04 1800 0.579E+02 0.347E+02
DAV: 99 -0.551812726648E+03 0.98792E+03 -0.15459E+04 1728 0.379E+02 0.288E+02
DAV: 100 -0.283975603543E+03 0.26784E+03 -0.77171E+03 1920 0.236E+02 0.159E+02
DAV: 101 -0.125140804463E+04 -0.96743E+03 -0.25512E+04 1880 0.322E+02 0.266E+02
DAV: 102 -0.161530199512E+04 -0.36389E+03 -0.41173E+04 1816 0.464E+02 0.413E+02
DAV: 103 -0.158053391475E+04 0.34768E+02 -0.43003E+04 1760 0.488E+02 0.427E+02
DAV: 104 -0.914739225584E+03 0.66579E+03 -0.28248E+04 1720 0.498E+02 0.261E+02
DAV: 105 -0.378055978659E+03 0.53668E+03 -0.93302E+03 1880 0.304E+02 0.226E+02
DAV: 106 -0.570281615573E+03 -0.19223E+03 -0.13020E+04 1920 0.232E+02 0.257E+02
DAV: 107 -0.215356731291E+04 -0.15833E+04 -0.46037E+04 1760 0.481E+02 0.332E+02
DAV: 108 -0.166094868069E+04 0.49262E+03 -0.49157E+04 1776 0.571E+02 0.419E+02
DAV: 109 -0.121518000412E+04 0.44577E+03 -0.34596E+04 1704 0.482E+02 0.369E+02
DAV: 110 -0.408713571304E+03 0.80647E+03 -0.11592E+04 1872 0.310E+02 0.202E+02
DAV: 111 -0.140352483070E+03 0.26836E+03 -0.49197E+03 1920 0.191E+02 0.167E+02
DAV: 112 -0.867406876232E+03 -0.72705E+03 -0.14930E+04 1920 0.274E+02 0.226E+02
DAV: 113 -0.236897537453E+04 -0.15016E+04 -0.52708E+04 1736 0.495E+02 0.338E+02
DAV: 114 -0.159478331412E+04 0.77419E+03 -0.48912E+04 1760 0.590E+02 0.465E+02
DAV: 115 -0.104790718132E+04 0.54688E+03 -0.29457E+04 1680 0.459E+02 0.340E+02
DAV: 116 -0.310268928428E+03 0.73764E+03 -0.87747E+03 1912 0.276E+02 0.198E+02
DAV: 117 -0.189497778008E+03 0.12077E+03 -0.55868E+03 1920 0.190E+02 0.135E+02
DAV: 118 -0.123576871077E+04 -0.10463E+04 -0.23734E+04 1848 0.369E+02 0.263E+02
DAV: 119 -0.196210419562E+04 -0.72634E+03 -0.46887E+04 1760 0.499E+02 0.356E+02
DAV: 120 -0.167007399551E+04 0.29203E+03 -0.48966E+04 1760 0.595E+02 0.424E+02
DAV: 663 -0.176735270351E+04 -0.21269E+03 -0.45127E+04 1760 0.491E+02 0.389E+02
DAV: 664 -0.169854098230E+04 0.68812E+02 -0.48674E+04 1776 0.610E+02 0.380E+02
DAV: 665 -0.726516354394E+03 0.97202E+03 -0.21221E+04 1680 0.419E+02 0.323E+02
DAV: 666 -0.251504165724E+03 0.47501E+03 -0.68586E+03 1920 0.262E+02
1 F= -.25329242E+03 E0= -.25329200E+03 d E =-.841217E-03


The POSCAR is as followed:

d-3.146
1.00000000000000
3.2200000285999999 0.0000000000000000 0.0000000000000000
-1.6100000142999999 2.7886018250000002 0.0000000000000000
0.0000000000000000 0.0000000000000000 12.7849998474000000
2 2 2
Direct
0.6665813963506879 0.3332912274196208 0.6195375903583954
0.9998994150894799 0.9999464577103427 0.1188096545284103
0.3332433985095536 0.6666331938259792 0.4996295083363696
0.6665617983486530 0.3332843409979041 0.9988809275567113
0.3332428334881929 0.6666101246217108 0.7535533561623466
0.6665611682134234 0.3332846984244425 0.2527888780577646

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00

Any suggestions! I'm pussled by this problems for long time! But I don't know how to deal with it. Best wishes!
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VASP001
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Re: Energy is not converged with HSE06 under polarized-syste

Postby alex » Tue Sep 12, 2017 8:42 am

Hi there,

try playing with this set of parameters:

AMIX = 0.2 ! linear mixing parameter
BMIX = 0.01 ! cutoff wave vector for Kerker mixing scheme
AMIX_MAG = 0.8
BMIX_MAG = 0.01
NELM = 500 ! Maximum number of electronic SC steps
NELMDL = -20 ! Number of NON-selfconsistency steps (negative value: delay only for the start-configuration)

Hth,

alex
alex
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Re: Energy is not converged with HSE06 under polarized-syste

Postby VASP001 » Thu Sep 21, 2017 12:38 pm

Thank you! I will try it!

Thank you for your reply!
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VASP001
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