Calculation of a simple unit cell: electronic step does not converge

[sjtuzhanglei]

Hi,

I am calculating a fluorite structure with 12 atoms per unit cell. A simple relaxation does not work quite well since the electronic steps reaches the NELM limit. I already increased NELM to 200 or even 500 but electronic step still iterate.

Here is my INCAR:
ISIF = 4
#
#Ionic Relaxation Flags
NSW = 60
ISYM = 0
IBRION = 2
ENCUT = 550

#Electronic Relaxation Flags
NELM = 200
NELMDL = -5
ALGO = Fast

#Relaxation Stop Criteria Flags
EDIFF = 1E-5
EDIFFG = -1E-2

#Parallelization Flags
#LPLANE = .FALSE.
KPAR = 4
NPAR = 4

#LDA+U Flags
LDAU=.TRUE.
LDAUTYPE=2
LDAUL=3 -1
LDAUJ=0.0 0.0
LDAUPRINT=1
LMAXMIX=6
LDAUU=6.0 0.0

#Magnetic Flags
ISPIN = 2
MAGMOM = 4*4.0 8*1.0

#Miscellaneous Flags
#NEDOS = 1000
GGA = PS
ISMEAR = -1
SIGMA = 0.1
#LREAL = Auto
LASPH=.TRUE.
VOSKOWN = 1
LORBIT = 11


LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.137328102320E+04 0.13733E+04 -0.40887E+04 10400 0.194E+03
DAV: 2 0.333723797436E+03 -0.10396E+04 -0.89499E+03 11696 0.432E+02
DAV: 3 -0.495561771010E+02 -0.38328E+03 -0.33373E+03 12120 0.228E+02
DAV: 4 -0.996646310284E+02 -0.50108E+02 -0.49084E+02 15064 0.765E+01
DAV: 5 -0.101873520629E+03 -0.22089E+01 -0.21566E+01 17632 0.172E+01 0.405E+01
RMM: 6 -0.127791814532E+03 -0.25918E+02 -0.18747E+02 12602 0.491E+01 0.107E+02
RMM: 7 -0.953190230045E+02 0.32473E+02 -0.14500E+02 12520 0.581E+01 0.196E+01
RMM: 8 -0.986911609301E+02 -0.33721E+01 -0.23137E+01 14992 0.151E+01 0.379E+01
RMM: 9 -0.954733748299E+02 0.32178E+01 -0.49950E+00 13515 0.718E+00 0.308E+01
RMM: 10 -0.936961261385E+02 0.17772E+01 -0.26278E+00 14654 0.375E+00 0.215E+01
RMM: 11 -0.932636765681E+02 0.43245E+00 -0.12685E+00 15176 0.229E+00 0.170E+01
RMM: 12 -0.927765582679E+02 0.48712E+00 -0.72301E+00 14285 0.723E+00 0.127E+01
RMM: 13 -0.937513008697E+02 -0.97474E+00 -0.46909E+00 14181 0.643E+00 0.953E+00
RMM: 14 -0.934491468323E+02 0.30215E+00 -0.15726E+00 13576 0.433E+00 0.725E+00
RMM: 15 -0.929783129168E+02 0.47083E+00 -0.58920E+00 12936 0.773E+00 0.489E+00
RMM: 16 -0.929551517310E+02 0.23161E-01 -0.10419E+00 14085 0.341E+00 0.462E+00
RMM: 17 -0.929594789894E+02 -0.43273E-02 -0.29811E-01 14257 0.183E+00 0.392E+00
RMM: 18 -0.931315131639E+02 -0.17203E+00 -0.39119E-01 13448 0.183E+00 0.410E+00
RMM: 19 -0.931574452739E+02 -0.25932E-01 -0.34298E-01 13960 0.151E+00 0.391E+00
RMM: 20 -0.931516253375E+02 0.58199E-02 -0.53602E-02 14178 0.595E-01 0.413E+00
RMM: 21 -0.931770068763E+02 -0.25382E-01 -0.11925E-01 13250 0.117E+00 0.341E+00
RMM: 22 -0.931734510853E+02 0.35558E-02 -0.31644E-01 13207 0.194E+00 0.236E+00
RMM: 23 -0.931262194586E+02 0.47232E-01 -0.47818E-01 13361 0.226E+00 0.132E+00
RMM: 24 -0.931606341349E+02 -0.34415E-01 -0.13383E-01 14074 0.105E+00 0.108E+00
RMM: 25 -0.932007977219E+02 -0.40164E-01 -0.89537E-02 14069 0.592E-01 0.928E-01
RMM: 26 -0.932179980672E+02 -0.17200E-01 -0.35178E-02 13488 0.438E-01 0.912E-01
RMM: 27 -0.932378684766E+02 -0.19870E-01 -0.37705E-02 12936 0.638E-01 0.795E-01
RMM: 28 -0.932680928599E+02 -0.30224E-01 -0.20911E-01 12858 0.159E+00 0.804E-01
RMM: 29 -0.932847555760E+02 -0.16663E-01 -0.77316E-02 13708 0.789E-01 0.911E-01
RMM: 30 -0.932914734228E+02 -0.67178E-02 -0.18411E-02 13550 0.340E-01 0.997E-01
RMM: 31 -0.932823962280E+02 0.90772E-02 -0.22108E-02 12863 0.424E-01 0.799E-01
RMM: 32 -0.932788523703E+02 0.35439E-02 -0.12717E-02 13360 0.257E-01 0.783E-01
RMM: 33 -0.932821764261E+02 -0.33241E-02 -0.76665E-03 12538 0.336E-01 0.948E-01
RMM: 34 -0.932847901572E+02 -0.26137E-02 -0.21133E-02 12626 0.503E-01 0.117E+00
RMM: 35 -0.932926409821E+02 -0.78508E-02 -0.14007E-02 12052 0.488E-01 0.104E+00
RMM: 36 -0.933011785656E+02 -0.85376E-02 -0.23826E-02 12830 0.449E-01 0.111E+00
RMM: 37 -0.933081508241E+02 -0.69723E-02 -0.11882E-02 13566 0.274E-01 0.121E+00
RMM: 38 -0.933024392524E+02 0.57116E-02 -0.15269E-02 12445 0.462E-01 0.104E+00
RMM: 39 -0.932936101653E+02 0.88291E-02 -0.24462E-02 12869 0.539E-01 0.858E-01
RMM: 40 -0.932933935486E+02 0.21662E-03 -0.12967E-02 13454 0.347E-01 0.768E-01
RMM: 41 -0.932936855378E+02 -0.29199E-03 -0.28719E-02 12676 0.638E-01 0.706E-01
RMM: 42 -0.932781354416E+02 0.15550E-01 -0.10657E-01 12725 0.119E+00 0.864E-01
RMM: 43 -0.932821990495E+02 -0.40636E-02 -0.13837E-02 13866 0.323E-01 0.844E-01
RMM: 44 -0.932832698800E+02 -0.10708E-02 -0.39897E-03 13052 0.229E-01 0.858E-01
RMM: 45 -0.932852097978E+02 -0.19399E-02 -0.14049E-03 12767 0.119E-01 0.870E-01
RMM: 46 -0.932839692145E+02 0.12406E-02 -0.12327E-02 12685 0.453E-01 0.101E+00
RMM: 47 -0.932791787159E+02 0.47905E-02 -0.14317E-01 12471 0.150E+00 0.113E+00
RMM: 48 -0.932685536479E+02 0.10625E-01 -0.71217E-02 13661 0.820E-01 0.108E+00
RMM: 49 -0.932654282522E+02 0.31254E-02 -0.12422E-02 13875 0.392E-01 0.106E+00
RMM: 50 -0.932641807164E+02 0.12475E-02 -0.47248E-03 13427 0.210E-01 0.110E+00
RMM: 51 -0.932371788106E+02 0.27002E-01 -0.70722E-02 12442 0.111E+00 0.118E+00
RMM: 52 -0.932298680328E+02 0.73108E-02 -0.68438E-02 12943 0.942E-01 0.161E+00
RMM: 53 -0.932384838226E+02 -0.86158E-02 -0.20680E-02 12068 0.721E-01 0.135E+00
RMM: 54 -0.932563074252E+02 -0.17824E-01 -0.95643E-02 12399 0.127E+00 0.105E+00
RMM: 55 -0.932609963320E+02 -0.46889E-02 -0.11623E-01 12767 0.128E+00 0.125E+00
RMM: 56 -0.932347159616E+02 0.26280E-01 -0.52755E-01 12121 0.314E+00 0.158E+00
RMM: 57 -0.932659890202E+02 -0.31273E-01 -0.34309E-02 11758 0.119E+00 0.128E+00
RMM: 58 -0.932805530769E+02 -0.14564E-01 -0.16836E-02 12083 0.577E-01 0.116E+00
RMM: 59 -0.932911058017E+02 -0.10553E-01 -0.22617E-02 12441 0.614E-01 0.910E-01
RMM: 60 -0.932991137959E+02 -0.80080E-02 -0.20000E-02 12846 0.520E-01 0.826E-01
RMM: 61 -0.933000988647E+02 -0.98507E-03 -0.44377E-03 13514 0.236E-01 0.784E-01
RMM: 62 -0.933000700026E+02 0.28862E-04 -0.68791E-03 12542 0.341E-01 0.577E-01
RMM: 63 -0.933066471199E+02 -0.65771E-02 -0.94517E-03 12841 0.381E-01 0.424E-01
RMM: 64 -0.933160869696E+02 -0.94398E-02 -0.22644E-02 12771 0.552E-01 0.342E-01
RMM: 65 -0.933220136053E+02 -0.59266E-02 -0.15360E-02 13127 0.414E-01 0.403E-01
RMM: 66 -0.933256671992E+02 -0.36536E-02 -0.82933E-03 12946 0.321E-01 0.450E-01
RMM: 67 -0.933265645400E+02 -0.89734E-03 -0.25544E-03 13461 0.147E-01 0.474E-01
RMM: 68 -0.933281922255E+02 -0.16277E-02 -0.14718E-03 12602 0.146E-01 0.510E-01
RMM: 69 -0.933283799121E+02 -0.18769E-03 -0.63529E-04 11803 0.860E-02 0.519E-01
RMM: 70 -0.933284442691E+02 -0.64357E-04 -0.27673E-04 10675 0.632E-02 0.524E-01
RMM: 71 -0.933268683624E+02 0.15759E-02 -0.61268E-04 11505 0.113E-01 0.499E-01
RMM: 72 -0.933251633019E+02 0.17051E-02 -0.29751E-03 12445 0.230E-01 0.473E-01
RMM: 73 -0.933195293219E+02 0.56340E-02 -0.13735E-02 12446 0.456E-01 0.468E-01
RMM: 74 -0.933183043099E+02 0.12250E-02 -0.46094E-03 13388 0.224E-01 0.481E-01
RMM: 75 -0.933182036771E+02 0.10063E-03 -0.57873E-04 12277 0.843E-02 0.484E-01
RMM: 76 -0.933172540370E+02 0.94964E-03 -0.68837E-04 12427 0.905E-02 0.506E-01
RMM: 77 -0.933175633834E+02 -0.30935E-03 -0.10015E-04 9185 0.534E-02 0.505E-01
RMM: 78 -0.933181115218E+02 -0.54814E-03 -0.37758E-04 11247 0.796E-02 0.518E-01
RMM: 79 -0.933195439846E+02 -0.14325E-02 -0.15815E-03 12351 0.165E-01 0.526E-01
RMM: 80 -0.933203562166E+02 -0.81223E-03 -0.96044E-04 12235 0.103E-01 0.527E-01
RMM: 81 -0.933194830968E+02 0.87312E-03 -0.15156E-04 10075 0.645E-02 0.523E-01
RMM: 82 -0.933191114328E+02 0.37166E-03 -0.63291E-05 9064 0.392E-02 0.523E-01
RMM: 83 -0.933204177434E+02 -0.13063E-02 -0.73730E-04 11779 0.114E-01 0.500E-01
RMM: 84 -0.933247295760E+02 -0.43118E-02 -0.70908E-03 12649 0.336E-01 0.484E-01
RMM: 85 -0.933267434580E+02 -0.20139E-02 -0.34206E-03 13246 0.191E-01 0.507E-01
RMM: 86 -0.933237292248E+02 0.30142E-02 -0.60554E-03 12100 0.348E-01 0.537E-01
RMM: 87 -0.933209363914E+02 0.27928E-02 -0.49278E-03 12625 0.276E-01 0.577E-01
RMM: 88 -0.933211286785E+02 -0.19229E-03 -0.60268E-04 11676 0.886E-02 0.575E-01
RMM: 89 -0.933239795039E+02 -0.28508E-02 -0.15829E-03 11721 0.182E-01 0.564E-01
RMM: 90 -0.933278184051E+02 -0.38389E-02 -0.46446E-03 12744 0.287E-01 0.589E-01
RMM: 91 -0.933247512688E+02 0.30671E-02 -0.29849E-03 11831 0.249E-01 0.535E-01
RMM: 92 -0.933246974015E+02 0.53867E-04 -0.57490E-04 11539 0.896E-02 0.514E-01
RMM: 93 -0.933234442247E+02 0.12532E-02 -0.11749E-03 11966 0.128E-01 0.495E-01
RMM: 94 -0.933211888163E+02 0.22554E-02 -0.19077E-03 12566 0.160E-01 0.475E-01
RMM: 95 -0.933186388031E+02 0.25500E-02 -0.20562E-03 12543 0.160E-01 0.433E-01
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RMM: 101 -0.933264233787E+02 0.47759E-02 -0.30875E-03 11904 0.301E-01 0.408E-01
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RMM: 162 -0.933406880954E+02 0.10139E-03 -0.79307E-03 12357 0.351E-01 0.611E-01
RMM: 163 -0.933401963198E+02 0.49178E-03 -0.35793E-03 12824 0.182E-01 0.595E-01
RMM: 164 -0.933400810766E+02 0.11524E-03 -0.24794E-03 11615 0.160E-01 0.590E-01
RMM: 165 -0.933401384686E+02 -0.57392E-04 -0.19062E-03 11257 0.111E-01 0.592E-01
RMM: 166 -0.933421619440E+02 -0.20235E-02 -0.32165E-03 11976 0.206E-01 0.604E-01
RMM: 167 -0.933416012321E+02 0.56071E-03 -0.12965E-03 11269 0.164E-01 0.596E-01
RMM: 168 -0.933419369127E+02 -0.33568E-03 -0.20773E-03 11036 0.159E-01 0.610E-01
RMM: 169 -0.933413827779E+02 0.55413E-03 -0.68124E-04 10533 0.752E-02 0.602E-01
RMM: 170 -0.933404841158E+02 0.89866E-03 -0.26722E-02 11902 0.521E-01 0.563E-01
RMM: 171 -0.933425965869E+02 -0.21125E-02 -0.24473E-02 12190 0.614E-01 0.641E-01
RMM: 172 -0.933382707116E+02 0.43259E-02 -0.69082E-03 12403 0.327E-01 0.594E-01
RMM: 173 -0.933346829187E+02 0.35878E-02 -0.79577E-03 12777 0.345E-01 0.557E-01
RMM: 174 -0.933347802075E+02 -0.97289E-04 -0.19672E-03 12816 0.129E-01 0.553E-01
RMM: 175 -0.933348468992E+02 -0.66692E-04 -0.28860E-04 9725 0.514E-02 0.552E-01
RMM: 176 -0.933316407429E+02 0.32062E-02 -0.86084E-03 12176 0.390E-01 0.558E-01
RMM: 177 -0.933306135247E+02 0.10272E-02 -0.60836E-03 12839 0.254E-01 0.527E-01
RMM: 178 -0.933291229878E+02 0.14905E-02 -0.69619E-03 12422 0.265E-01 0.467E-01
RMM: 179 -0.933279929011E+02 0.11301E-02 -0.25694E-02 12488 0.389E-01 0.419E-01
RMM: 180 -0.933277204673E+02 0.27243E-03 -0.26077E-02 11849 0.319E-01 0.408E-01
RMM: 181 -0.933220101784E+02 0.57103E-02 -0.31781E-02 12161 0.654E-01 0.421E-01
RMM: 182 -0.933212153436E+02 0.79483E-03 -0.58421E-03 13262 0.263E-01 0.422E-01
RMM: 183 -0.933225835817E+02 -0.13682E-02 -0.31335E-03 11693 0.195E-01 0.399E-01
RMM: 184 -0.933254367247E+02 -0.28531E-02 -0.20655E-03 11858 0.209E-01 0.421E-01
RMM: 185 -0.933291403308E+02 -0.37036E-02 -0.92597E-03 12294 0.344E-01 0.495E-01
RMM: 186 -0.933316747223E+02 -0.25344E-02 -0.32235E-02 11873 0.770E-01 0.683E-01
RMM: 187 -0.933293288333E+02 0.23459E-02 -0.54515E-03 12399 0.390E-01 0.643E-01
RMM: 188 -0.933340116650E+02 -0.46828E-02 -0.12624E-02 12121 0.409E-01 0.694E-01
RMM: 189 -0.933351800222E+02 -0.11684E-02 -0.35298E-03 12215 0.156E-01 0.721E-01
RMM: 190 -0.933290382837E+02 0.61417E-02 -0.78785E-03 11940 0.347E-01 0.504E-01
RMM: 191 -0.933314729593E+02 -0.24347E-02 -0.62233E-03 12338 0.314E-01 0.471E-01
RMM: 192 -0.933315448268E+02 -0.71868E-04 -0.30124E-03 11413 0.183E-01 0.485E-01
RMM: 193 -0.933307390694E+02 0.80576E-03 -0.11183E-03 11609 0.106E-01 0.477E-01
RMM: 194 -0.933320052665E+02 -0.12662E-02 -0.20119E-03 11316 0.139E-01 0.496E-01
RMM: 195 -0.933340335737E+02 -0.20283E-02 -0.48849E-03 12254 0.217E-01 0.509E-01
RMM: 196 -0.933249998062E+02 0.90338E-02 -0.33926E-02 12052 0.731E-01 0.450E-01
RMM: 197 -0.933261701784E+02 -0.11704E-02 -0.52163E-03 12886 0.252E-01 0.439E-01
RMM: 198 -0.933324130981E+02 -0.62429E-02 -0.24473E-02 12303 0.605E-01 0.459E-01
RMM: 199 -0.933348809482E+02 -0.24679E-02 -0.74831E-03 13280 0.307E-01 0.513E-01
RMM: 200 -0.933326203080E+02 0.22606E-02 -0.66193E-03 11585 0.352E-01
1 F= -.93332620E+02 E0= -.93268693E+02 d E =-.933326E+02 mag= 4.0364
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.233E-01 g(S)= 0.633E-02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.296E-01
bond charge predicted

I heard something about electronic relaxation algorithm can be tuned such as AMIX, BMIX? ALGO? or it is also related with some ionic relaxation algorithm settings? I am not sure how to rationally play with those tags and the fundamental reason my calcullation does not converge quite well.

Thanks for any good suggestions!

[alex]

Hi there,

your energy does look like it does slow oscillations.
Yes, it's always a good idea to listen, but you might also _read_ in the manual about that switches you've mentioned.
A quick way to get around the reading is to switch to
ALGO = N
If this doesn't change the convergence behaviour, you may wish to try the mixing parameters.

Cheers,

alex

[kambiz]

Hi,

If after a few ionic cycles the numbers of electronic steps are reasonable, there is no problem with your relaxations. If after a few ionic cycles the numbers of electronic steps are still too high then you may use the mixing parameters.

By the way, the use of mixing parameters can be useful in either cases.


Cheers