## Energy is not converged with HSE06 under polarized-system

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### Energy is not converged with HSE06 under polarized-system

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
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!

VASP001
Jr. Member

Posts: 71
Joined: Tue Oct 27, 2009 2:56 pm
Location: Hefei National Laboratory for Physical Sciences at the Microscale

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

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
Sr. Member

Posts: 479
Joined: Tue Nov 16, 2004 2:21 pm
Location: Germany

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

Thank you! I will try it!

VASP001
Jr. Member

Posts: 71
Joined: Tue Oct 27, 2009 2:56 pm
Location: Hefei National Laboratory for Physical Sciences at the Microscale

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

It doesn't work!

DAV: 434 -0.341591816653E+04 0.13190E+04 -0.91552E+04 1776 0.965E+02 0.273E+02
DAV: 435 -0.210510970212E+04 0.13108E+04 -0.42355E+04 1908 0.599E+02 0.365E+02
DAV: 436 -0.359384485073E+04 -0.14887E+04 -0.68214E+04 1920 0.517E+02 0.388E+02
DAV: 437 -0.461768333153E+04 -0.10238E+04 -0.10427E+05 1860 0.719E+02 0.321E+02
DAV: 438 -0.350533241748E+04 0.11124E+04 -0.93025E+04 1776 0.951E+02 0.276E+02
DAV: 439 -0.209716614577E+04 0.14082E+04 -0.42289E+04 1872 0.603E+02 0.367E+02
DAV: 440 -0.350300209333E+04 -0.14058E+04 -0.66525E+04 1908 0.502E+02 0.385E+02
DAV: 441 -0.468082631433E+04 -0.11778E+04 -0.10493E+05 1764 0.719E+02 0.317E+02
DAV: 442 -0.344441615559E+04 0.12364E+04 -0.92650E+04 1788 0.992E+02 0.270E+02
DAV: 443 -0.212865870754E+04 0.13158E+04 -0.42781E+04 1884 0.604E+02 0.365E+02
DAV: 444 -0.357131633788E+04 -0.14427E+04 -0.67778E+04 1908 0.515E+02 0.385E+02
DAV: 445 -0.462997127499E+04 -0.10587E+04 -0.10454E+05 1848 0.719E+02 0.313E+02
DAV: 446 -0.350487170183E+04 0.11251E+04 -0.93298E+04 1788 0.967E+02 0.277E+02
DAV: 447 -0.207506329699E+04 0.14298E+04 -0.41681E+04 1884 0.593E+02 0.361E+02
DAV: 448 -0.355320852994E+04 -0.14781E+04 -0.67303E+04 1920 0.508E+02 0.385E+02
DAV: 449 -0.466362959613E+04 -0.11104E+04 -0.10498E+05 1788 0.722E+02 0.320E+02
DAV: 450 -0.345705936665E+04 0.12066E+04 -0.92376E+04 1764 0.979E+02 0.279E+02
DAV: 451 -0.212212227428E+04 0.13349E+04 -0.42666E+04 1908 0.603E+02 0.367E+02
DAV: 452 -0.357718485238E+04 -0.14551E+04 -0.67966E+04 1920 0.517E+02 0.385E+02
DAV: 453 -0.459744143861E+04 -0.10203E+04 -0.10381E+05 1812 0.715E+02 0.315E+02
DAV: 454 -0.347678174450E+04 0.11207E+04 -0.92534E+04 1776 0.970E+02 0.269E+02
DAV: 455 -0.209171710994E+04 0.13851E+04 -0.42016E+04 1908 0.599E+02 0.361E+02
DAV: 456 -0.357849398756E+04 -0.14868E+04 -0.67889E+04 1908 0.515E+02 0.389E+02

alex wrote: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

VASP001
Jr. Member

Posts: 71
Joined: Tue Oct 27, 2009 2:56 pm
Location: Hefei National Laboratory for Physical Sciences at the Microscale

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

It does not work! The energy is still very high.

alex wrote: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

VASP001
Jr. Member

Posts: 71
Joined: Tue Oct 27, 2009 2:56 pm
Location: Hefei National Laboratory for Physical Sciences at the Microscale

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

Hi there,

sorry to hear. Please check also the structure. Is it ok? Are there two atoms on the same position? Is the cell size right? And so on.
You may also change the mixing parameters.

Cheers,

alex
alex
Sr. Member

Posts: 479
Joined: Tue Nov 16, 2004 2:21 pm
Location: Germany