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I'm having some problems getting a wavefunction to converge. The non-spin polarised wavefunction converges fine and proceeds to ionic relaxation steps but the spin polarised run always hits NELM. I've tried using ALGO=Normal, Fast and VeryFast, but have the same problem each time.

The following stopped after 45 NELM but the same kind of pattern continues up to and presumably beyond NELM=200.

Any help or advice would be much appreciated;

Thanks,

N E dE d eps ncg rms rms(c)
DAV: 1 0.569037863208E+03 0.56904E+03 -0.17247E+04 312 0.648E+02
DAV: 2 0.284690034016E+02 -0.54057E+03 -0.48965E+03 420 0.132E+02
DAV: 3 -0.182070099973E+03 -0.21054E+03 -0.20784E+03 336 0.977E+01
DAV: 4 -0.215909938193E+03 -0.33840E+02 -0.32782E+02 384 0.488E+01
DAV: 5 -0.216702455823E+03 -0.79252E+00 -0.79114E+00 384 0.894E+00 0.383E+01
RMM: 6 -0.145099238147E+03 0.71603E+02 -0.38735E+02 273 0.579E+01 0.194E+01
RMM: 7 -0.134127767077E+03 0.10971E+02 -0.46642E+01 264 0.237E+01 0.108E+01
RMM: 8 -0.131018748591E+03 0.31090E+01 -0.14461E+01 272 0.100E+01 0.812E+00
RMM: 9 -0.137929750297E+03 -0.69110E+01 -0.88022E+00 268 0.837E+00 0.620E+00
RMM: 10 -0.146396712646E+03 -0.84670E+01 -0.61403E+00 266 0.674E+00 0.384E+00
RMM: 11 -0.150574755023E+03 -0.41780E+01 -0.21944E+00 266 0.388E+00 0.292E+00
RMM: 12 -0.155481195434E+03 -0.49064E+01 -0.22733E+00 266 0.356E+00 0.210E+00
RMM: 13 -0.161055101072E+03 -0.55739E+01 -0.39775E+00 264 0.402E+00 0.165E+00
RMM: 14 -0.163431834516E+03 -0.23767E+01 -0.26598E+00 265 0.265E+00 0.147E+00
RMM: 15 -0.164461667407E+03 -0.10298E+01 -0.20880E+00 269 0.163E+00 0.207E+00
RMM: 16 -0.163514591149E+03 0.94708E+00 -0.29651E+00 264 0.207E+00 0.130E+00
RMM: 17 -0.164788765537E+03 -0.12742E+01 -0.42541E-01 264 0.143E+00 0.869E-01
RMM: 18 -0.166064430944E+03 -0.12757E+01 -0.90667E-01 264 0.192E+00 0.522E-01
RMM: 19 -0.166702549622E+03 -0.63812E+00 -0.15244E-01 264 0.751E-01 0.437E-01
RMM: 20 -0.167388389065E+03 -0.68584E+00 -0.19773E-01 264 0.804E-01 0.312E-01
RMM: 21 -0.167825549665E+03 -0.43716E+00 -0.17205E-01 266 0.678E-01 0.254E-01
RMM: 22 -0.167798009054E+03 0.27541E-01 -0.10315E-01 254 0.488E-01 0.274E-01
RMM: 23 -0.167686196185E+03 0.11181E+00 -0.64554E-02 253 0.375E-01 0.298E-01
RMM: 24 -0.167560964186E+03 0.12523E+00 -0.36102E-02 244 0.276E-01 0.320E-01
RMM: 25 -0.167733827049E+03 -0.17286E+00 -0.23893E-02 235 0.249E-01 0.280E-01
RMM: 26 -0.167669308447E+03 0.64519E-01 -0.28432E-03 206 0.861E-02 0.294E-01
RMM: 27 -0.167840250413E+03 -0.17094E+00 -0.21734E-02 233 0.235E-01 0.260E-01
RMM: 28 -0.168543955282E+03 -0.70370E+00 -0.99585E-01 261 0.107E+00 0.228E-01
RMM: 29 -0.168613533125E+03 -0.69578E-01 -0.21609E-01 253 0.417E-01 0.449E-01
RMM: 30 -0.168318545774E+03 0.29499E+00 -0.36261E-01 238 0.781E-01 0.249E-01
RMM: 31 -0.168512316827E+03 -0.19377E+00 -0.16347E-01 250 0.496E-01 0.315E-01
RMM: 32 -0.168576901844E+03 -0.64585E-01 -0.77361E-02 250 0.324E-01 0.349E-01
RMM: 33 -0.168296128218E+03 0.28077E+00 -0.37403E-01 256 0.837E-01 0.249E-01
RMM: 34 -0.168219432791E+03 0.76695E-01 -0.78925E-02 250 0.402E-01 0.232E-01
RMM: 35 -0.167858883987E+03 0.36055E+00 -0.42586E-01 259 0.103E+00 0.277E-01
RMM: 36 -0.167838429324E+03 0.20455E-01 -0.31574E-02 250 0.217E-01 0.247E-01
RMM: 37 -0.167221204568E+03 0.61722E+00 -0.46033E-01 261 0.115E+00 0.433E-01
RMM: 38 -0.167445886544E+03 -0.22468E+00 -0.18639E-02 235 0.227E-01 0.342E-01
RMM: 39 -0.167697774326E+03 -0.25189E+00 -0.29420E-02 243 0.299E-01 0.290E-01
RMM: 40 -0.168568706014E+03 -0.87093E+00 -0.22497E+00 262 0.124E+00 0.408E-01
RMM: 41 -0.168671327236E+03 -0.10262E+00 -0.32005E-01 255 0.522E-01 0.774E-01
RMM: 42 -0.168645412872E+03 0.25914E-01 -0.28799E-02 215 0.207E-01 0.872E-01
RMM: 43 -0.168691434494E+03 -0.46022E-01 -0.22647E-02 215 0.224E-01 0.938E-01
RMM: 44 -0.168714492074E+03 -0.23058E-01 -0.23408E-02 199 0.243E-01 0.990E-01
RMM: 45 -0.168655190702E+03 0.59301E-01 -0.77372E-02 186 0.404E-01 0.835E-01
RMM: 46 -0.168513412153E+03 0.14178E+00 -0.33961E-01 215 0.639E-01 0.524E-01
RMM: 47 -0.168538076545E+03 -0.24664E-01 -0.29051E-01 243 0.891E-01 0.392E-01
RMM: 48 -0.168885525758E+03 -0.34745E+00 -0.13145E+00 256 0.107E+00 0.743E-01
RMM: 49 -0.168947876486E+03 -0.62351E-01 -0.21886E-01 235 0.349E-01 0.124E+00
RMM: 50 -0.168973560939E+03 -0.25684E-01 -0.27771E-02 207 0.166E-01 0.140E+00
RMM: 51 -0.168934699747E+03 0.38861E-01 -0.13040E-02 188 0.141E-01 0.130E+00
RMM: 52 -0.168906838505E+03 0.27861E-01 -0.10179E-02 184 0.121E-01 0.123E+00

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