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electronic convergence

Posted: Tue Apr 23, 2013 5:59 pm
by tonyparsons
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

Re: electronic convergence

Posted: Thu Sep 12, 2024 7:48 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP