Calculation of a simple unit cell: electronic step does not converge
Posted: Sat Aug 23, 2014 2:02 pm
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
RMM: 96 -0.933123118699E+02 0.63269E-02 -0.84165E-03 12565 0.369E-01 0.464E-01
RMM: 97 -0.933150397439E+02 -0.27279E-02 -0.87455E-04 11793 0.162E-01 0.416E-01
RMM: 98 -0.933207245062E+02 -0.56848E-02 -0.82583E-03 12231 0.393E-01 0.344E-01
RMM: 99 -0.933262713599E+02 -0.55469E-02 -0.10279E-02 12713 0.402E-01 0.392E-01
RMM: 100 -0.933311993214E+02 -0.49280E-02 -0.91080E-03 12935 0.348E-01 0.495E-01
RMM: 101 -0.933264233787E+02 0.47759E-02 -0.30875E-03 11904 0.301E-01 0.408E-01
RMM: 102 -0.933366244608E+02 -0.10201E-01 -0.15256E-02 12319 0.532E-01 0.666E-01
RMM: 103 -0.933394839647E+02 -0.28595E-02 -0.47374E-03 13320 0.235E-01 0.766E-01
RMM: 104 -0.933379340690E+02 0.15499E-02 -0.43404E-04 11210 0.111E-01 0.715E-01
RMM: 105 -0.933375586989E+02 0.37537E-03 -0.18364E-04 9418 0.476E-02 0.695E-01
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RMM: 112 -0.933951290743E+02 0.33859E-02 -0.16896E-02 12990 0.588E-01 0.223E+00
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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!
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
RMM: 96 -0.933123118699E+02 0.63269E-02 -0.84165E-03 12565 0.369E-01 0.464E-01
RMM: 97 -0.933150397439E+02 -0.27279E-02 -0.87455E-04 11793 0.162E-01 0.416E-01
RMM: 98 -0.933207245062E+02 -0.56848E-02 -0.82583E-03 12231 0.393E-01 0.344E-01
RMM: 99 -0.933262713599E+02 -0.55469E-02 -0.10279E-02 12713 0.402E-01 0.392E-01
RMM: 100 -0.933311993214E+02 -0.49280E-02 -0.91080E-03 12935 0.348E-01 0.495E-01
RMM: 101 -0.933264233787E+02 0.47759E-02 -0.30875E-03 11904 0.301E-01 0.408E-01
RMM: 102 -0.933366244608E+02 -0.10201E-01 -0.15256E-02 12319 0.532E-01 0.666E-01
RMM: 103 -0.933394839647E+02 -0.28595E-02 -0.47374E-03 13320 0.235E-01 0.766E-01
RMM: 104 -0.933379340690E+02 0.15499E-02 -0.43404E-04 11210 0.111E-01 0.715E-01
RMM: 105 -0.933375586989E+02 0.37537E-03 -0.18364E-04 9418 0.476E-02 0.695E-01
RMM: 106 -0.933373443706E+02 0.21433E-03 -0.35598E-04 11633 0.865E-02 0.694E-01
RMM: 107 -0.933393332572E+02 -0.19889E-02 -0.86279E-04 12482 0.125E-01 0.743E-01
RMM: 108 -0.933338115813E+02 0.55217E-02 -0.33814E-03 11803 0.248E-01 0.574E-01
RMM: 109 -0.933339616543E+02 -0.15007E-03 -0.12334E-03 11482 0.144E-01 0.542E-01
RMM: 110 -0.933328992208E+02 0.10624E-02 -0.14448E-03 12459 0.137E-01 0.491E-01
RMM: 111 -0.933985150072E+02 -0.65616E-01 -0.19118E-01 12124 0.186E+00 0.236E+00
RMM: 112 -0.933951290743E+02 0.33859E-02 -0.16896E-02 12990 0.588E-01 0.223E+00
RMM: 113 -0.934052268006E+02 -0.10098E-01 -0.64907E-03 13421 0.277E-01 0.240E+00
RMM: 114 -0.934076996318E+02 -0.24728E-02 -0.13920E-03 12647 0.116E-01 0.245E+00
RMM: 115 -0.934069316853E+02 0.76795E-03 -0.66073E-04 11615 0.744E-02 0.242E+00
RMM: 116 -0.934083273784E+02 -0.13957E-02 -0.20491E-03 11653 0.205E-01 0.247E+00
RMM: 117 -0.933908622755E+02 0.17465E-01 -0.83555E-03 12303 0.398E-01 0.219E+00
RMM: 118 -0.933865992571E+02 0.42630E-02 -0.74858E-03 12404 0.335E-01 0.209E+00
RMM: 119 -0.933874797453E+02 -0.88049E-03 -0.18990E-03 12795 0.136E-01 0.210E+00
RMM: 120 -0.933864360508E+02 0.10437E-02 -0.73932E-04 12066 0.104E-01 0.208E+00
RMM: 121 -0.933820422643E+02 0.43938E-02 -0.36066E-03 12163 0.251E-01 0.199E+00
RMM: 122 -0.933836775502E+02 -0.16353E-02 -0.52471E-04 11172 0.819E-02 0.202E+00
RMM: 123 -0.933790014716E+02 0.46761E-02 -0.19772E-03 11605 0.191E-01 0.193E+00
RMM: 124 -0.933766798140E+02 0.23217E-02 -0.35565E-03 12458 0.235E-01 0.189E+00
RMM: 125 -0.933690186333E+02 0.76612E-02 -0.23028E-03 12343 0.181E-01 0.171E+00
RMM: 126 -0.933709287660E+02 -0.19101E-02 -0.92573E-04 12157 0.126E-01 0.175E+00
RMM: 127 -0.933745356969E+02 -0.36069E-02 -0.16832E-03 12405 0.168E-01 0.184E+00
RMM: 128 -0.933741958821E+02 0.33981E-03 -0.30376E-04 10798 0.668E-02 0.183E+00
RMM: 129 -0.933663182331E+02 0.78776E-02 -0.14700E-03 11422 0.158E-01 0.162E+00
RMM: 130 -0.933628742016E+02 0.34440E-02 -0.11394E-03 11712 0.131E-01 0.149E+00
RMM: 131 -0.933559472666E+02 0.69269E-02 -0.20427E-03 12111 0.173E-01 0.127E+00
RMM: 132 -0.933547869116E+02 0.11604E-02 -0.81023E-04 11743 0.940E-02 0.121E+00
RMM: 133 -0.933509648314E+02 0.38221E-02 -0.19037E-03 12272 0.158E-01 0.106E+00
RMM: 134 -0.933493151028E+02 0.16497E-02 -0.21925E-03 12502 0.165E-01 0.976E-01
RMM: 135 -0.933488169033E+02 0.49820E-03 -0.36291E-03 12460 0.224E-01 0.941E-01
RMM: 136 -0.933432280205E+02 0.55889E-02 -0.86887E-03 12835 0.342E-01 0.720E-01
RMM: 137 -0.933424799992E+02 0.74802E-03 -0.57369E-03 13010 0.250E-01 0.699E-01
RMM: 138 -0.933427980027E+02 -0.31800E-03 -0.11777E-03 12505 0.104E-01 0.701E-01
RMM: 139 -0.933428339609E+02 -0.35958E-04 -0.22419E-04 9138 0.570E-02 0.704E-01
RMM: 140 -0.933427337820E+02 0.10018E-03 -0.52636E-04 10973 0.953E-02 0.701E-01
RMM: 141 -0.933302011677E+02 0.12533E-01 -0.41096E-02 12099 0.838E-01 0.487E-01
RMM: 142 -0.933295823631E+02 0.61880E-03 -0.73947E-03 13033 0.345E-01 0.448E-01
RMM: 143 -0.933299252643E+02 -0.34290E-03 -0.68241E-04 12662 0.100E-01 0.440E-01
RMM: 144 -0.933300669495E+02 -0.14169E-03 -0.27036E-04 9540 0.457E-02 0.439E-01
RMM: 145 -0.933305000392E+02 -0.43309E-03 -0.35563E-04 11053 0.827E-02 0.447E-01
RMM: 146 -0.933353288171E+02 -0.48288E-02 -0.40804E-02 12111 0.870E-01 0.578E-01
RMM: 147 -0.933355106960E+02 -0.18188E-03 -0.83715E-03 13482 0.323E-01 0.588E-01
RMM: 148 -0.933342465069E+02 0.12642E-02 -0.12445E-03 12334 0.171E-01 0.603E-01
RMM: 149 -0.933347818974E+02 -0.53539E-03 -0.38995E-04 11396 0.889E-02 0.577E-01
RMM: 150 -0.933357492264E+02 -0.96733E-03 -0.67127E-04 12161 0.114E-01 0.548E-01
RMM: 151 -0.933381711146E+02 -0.24219E-02 -0.31231E-03 12672 0.220E-01 0.531E-01
RMM: 152 -0.933346651282E+02 0.35060E-02 -0.29040E-03 12100 0.256E-01 0.533E-01
RMM: 153 -0.933375801138E+02 -0.29150E-02 -0.18675E-03 11796 0.205E-01 0.537E-01
RMM: 154 -0.933441068691E+02 -0.65268E-02 -0.11894E-02 12799 0.417E-01 0.632E-01
RMM: 155 -0.933459541207E+02 -0.18473E-02 -0.35065E-03 13361 0.210E-01 0.675E-01
RMM: 156 -0.933441953211E+02 0.17588E-02 -0.72159E-03 11864 0.391E-01 0.657E-01
RMM: 157 -0.933440327645E+02 0.16256E-03 -0.73260E-04 11788 0.123E-01 0.646E-01
RMM: 158 -0.933442817144E+02 -0.24895E-03 -0.80963E-05 8543 0.415E-02 0.651E-01
RMM: 159 -0.933444044528E+02 -0.12274E-03 -0.49935E-04 10923 0.104E-01 0.652E-01
RMM: 160 -0.933427894351E+02 0.16150E-02 -0.37709E-03 12524 0.260E-01 0.632E-01
RMM: 161 -0.933407894861E+02 0.19999E-02 -0.82081E-03 12246 0.343E-01 0.617E-01
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!