[Wien] Spin-orbit coupling SCF not converging

[Laurence Marks]

What version of Wien2k are you using, particularly the mixer (grep
MULTISECANT *.scfm)?

Your calculations are "starving to death". The step size is so small (both
the GREED and Beta) that it is bouncing around on numerical noise. It may
well have already converged to the limits of the noise/conditioning in your
calculation, which is linked to RKMAX and the k-mesh and also (Peter's
response) from TETRA. The iterative diagonalizations also introduce some
noise.

For the specific case I would remove the prior history (rm *.broyd*) and
continue it.

On Tue, Nov 26, 2019 at 11:01 AM Luigi Maduro - TNW <L.A.Maduro at tudelft.nl>
wrote:

> Hello Laurence,
>
>
>
> This is the result I get when using Check-mixing (this is with the
> thinnest slab model, and using SCALA with Emax = 10.0 Ry)
>
>
>
>
>
> :DIRQ :  |MSR1|= 1.472E-06 |PRATT|= 3.852E-03 ANGLE=  79.0 DEGREES
>
> :DIRT :  |MSR1|= 1.516E-06 |PRATT|= 4.100E-03 ANGLE=  79.2 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.15E-04 GREED: 0.00200  Newton 1.00
> 0.0004
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -58196.30065156
>
> :DIS  :  CHARGE DISTANCE       ( 0.0046033 for atom    7 spin 1)
> 0.0009683
>
> :PLANE:  PW TOTAL      6.0026 DISTAN   3.20E-03  5.33E-02 %
>
> :CHARG:  CLM/ATOM     74.0417 DISTAN   5.58E-04  7.54E-04 %
>
> :RANK :  ACTIVE  14.44/16 =  90.26 % ; YY RANK  14.44/16 =  90.25 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  2.57 PRED  0.95 NEXT  0.95 BETA
> 0.05
>
> :DIRP :  |MSR1|= 1.024E-06 |PRATT|= 3.198E-03 ANGLE= 102.9 DEGREES
>
> :DIRQ :  |MSR1|= 4.046E-06 |PRATT|= 1.005E-02 ANGLE=  82.5 DEGREES
>
> :DIRT :  |MSR1|= 4.174E-06 |PRATT|= 1.054E-02 ANGLE=  84.0 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  1.33E-03 GREED: 0.00500  Newton 1.00
> 0.0004
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -58196.30346394
>
> :DIS  :  CHARGE DISTANCE       ( 0.0012891 for atom    8 spin 1)
> 0.0002073
>
> :PLANE:  PW TOTAL      6.0026 DISTAN   1.51E-03  2.51E-02 %
>
> :CHARG:  CLM/ATOM     74.0417 DISTAN   2.13E-04  2.88E-04 %
>
> :RANK :  ACTIVE  15.31/16 =  95.68 % ; YY RANK  15.31/16 =  95.72 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  0.39 PRED  0.95 NEXT  0.95 BETA
> 0.05
>
> :DIRP :  |MSR1|= 3.562E-07 |PRATT|= 1.508E-03 ANGLE=  72.0 DEGREES
>
> :DIRQ :  |MSR1|= 1.479E-06 |PRATT|= 3.835E-03 ANGLE=  80.1 DEGREES
>
> :DIRT :  |MSR1|= 1.522E-06 |PRATT|= 4.121E-03 ANGLE=  79.5 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.97E-04 GREED: 0.00200  Newton 1.00
> 0.0004
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -58196.29908151
>
> :DIS  :  CHARGE DISTANCE       ( 0.0007022 for atom    7 spin 1)
> 0.0001661
>
> :PLANE:  PW TOTAL      6.0026 DISTAN   8.27E-04  1.38E-02 %
>
> :CHARG:  CLM/ATOM     74.0417 DISTAN   1.39E-04  1.87E-04 %
>
> :RANK :  ACTIVE  14.56/15 =  97.05 % ; YY RANK  14.56/15 =  97.07 %
>
> :DIRM :  MEMORY 15/12 SCALE   1.000 RED  0.64 PRED  0.95 NEXT  0.97 BETA
> 0.05
>
> :DIRP :  |MSR1|= 1.020E-06 |PRATT|= 8.274E-04 ANGLE=  53.5 DEGREES
>
> :DIRQ :  |MSR1|= 4.021E-06 |PRATT|= 2.497E-03 ANGLE=  54.9 DEGREES
>
> :DIRT :  |MSR1|= 4.149E-06 |PRATT|= 2.630E-03 ANGLE=  54.9 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.23E-04 GREED: 0.00289  Newton 1.00
> 0.0016
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -58196.29797368
>
> :DIS  :  CHARGE DISTANCE       ( 0.0051635 for atom    7 spin 1)
> 0.0011664
>
> :PLANE:  PW TOTAL      6.0026 DISTAN   4.15E-03  6.91E-02 %
>
> :CHARG:  CLM/ATOM     74.0417 DISTAN   6.89E-04  9.31E-04 %
>
> :RANK :  ACTIVE  13.83/16 =  86.45 % ; YY RANK  13.82/16 =  86.38 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  4.97 PRED  0.97 NEXT  0.94 BETA
> 0.06
>
> :DIRP :  |MSR1|= 7.019E-07 |PRATT|= 4.150E-03 ANGLE=  88.8 DEGREES
>
> :DIRQ :  |MSR1|= 2.677E-06 |PRATT|= 1.240E-02 ANGLE=  83.7 DEGREES
>
> :DIRT :  |MSR1|= 2.768E-06 |PRATT|= 1.308E-02 ANGLE=  84.1 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  1.18E-03 GREED: 0.00220  Newton 1.00
> 0.0002
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -58196.30074694
>
>
>
>
>
> Cheers,
>
> Luigi
>
> PhD candidate
> Kavli Institute of Nanoscience
>
> Department of Quantum Nanoscience
>
> Faculty of Applied Sciences
>
> Delft University of Technology
>
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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