[Wien] Large oscillations in total energy

[Pavel Ondračka]

Peter Blaha píše v Čt 07. 12. 2017 v 13:34 +0100:
> As the charge distance is not going bad, I don't expect it has to do 
> with mixing, nor with any scf problem.
> 
> I'd guess, only E-tot is calculated wrongly in mixer or the run
> script 
> has a problem .
> It could be that you have 2 times the same iteration number in the
> scf 
> file (:ITE) or that for some reasons once contribution to :ENE is
> not 
> listed/listed twice, ...
> 
> Please check the scf file for :ITE, but also manually for the
> different 
> E-tot contributions like (grep :ENE case.scf)
> 
> :ENE
> :DEN
> :SUM
> and the that the core eigenvalues are listed only once.
> 
> ALSO: save the calculation, and continue with another run_lapw
> Eventually it should stop after 3 cycles, because everything is
> converged.
> 
Thanks for the advice,
so the :ITE check did not spot any problems, the :SUM also stays the
same, however the :DEN show the same fluctuations as the total energy,
like this...

:DEN  : DENSITY INTEGRAL  =        -15670.17810081   (Ry)
:DEN  : DENSITY INTEGRAL  =        -15614.53403108   (Ry)
:DEN  : DENSITY INTEGRAL  =        -15614.55064266   (Ry)
:DEN  : DENSITY INTEGRAL  =        -15614.55963292   (Ry)
:DEN  : DENSITY INTEGRAL  =        -15670.17573346   (Ry)
:DEN  : DENSITY INTEGRAL  =        -15670.17527628   (Ry)
:DEN  : DENSITY INTEGRAL  =        -15670.17574871   (Ry)


I'm not sure how to check that "core eigenvalues are listed only once"
but there is nothing suspicious at the first glance.

Also attached is the output from the Check-mixed as requested by prof.
Marks.

I saved the calculations as advised and restarted. However I've done
this already several times (I've also tried clean_lapw) without any
effect.

Best regards
Pavel
-------------- next part --------------
:DIS  :  CHARGE DISTANCE       (  0.000002 for atom   68 spin 1)       0.000000
:PLANE:  INTERSTITIAL TOTAL     10.52178 RMS  6.327E-04 , 3.154E-05 %
:CHARG:  CLM CHARGE   /ATOM      4.74789 RMS  1.320E-06 , 3.267E-06 %
:RANK :  ACTIVE   6.00/7  =  85.76 %
:DIRM :  MEMORY  7/8  RESCALE    3.98 RED  0.53 PRED  0.92 NEXT  0.81 
:DIRP :  |MSR1|= 8.401E-06 |PRATT|= 1.321E-05 ANGLE=   7.6 DEGREES
:DIRQ :  |MSR1|= 7.540E-06 |PRATT|= 1.489E-05 ANGLE=  23.7 DEGREES
:DIRT :  |MSR1|= 1.129E-05 |PRATT|= 1.990E-05 ANGLE=  18.7 DEGREES
:MIX  :   MSD1   REGULARIZATION: 4.15E-04  GREED: 0.3000  Newton 1.00 0.567                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -34887.62081542
:DIS  :  CHARGE DISTANCE       (  0.000001 for atom    4 spin 1)       0.000000
:PLANE:  INTERSTITIAL TOTAL     10.52178 RMS  2.231E-04 , 1.112E-05 %
:CHARG:  CLM CHARGE   /ATOM      4.74789 RMS  5.877E-07 , 1.455E-06 %
:DIRM :  MEMORY  0/ 8 RESCALE    1.00
:MIX  :   PRATT  REGULARIZATION: 1.00E-04  GREED: 0.1500
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -34887.63749053
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    4 spin 1)       0.000000
:PLANE:  INTERSTITIAL TOTAL     10.52178 RMS  1.854E-04 , 9.245E-06 %
:CHARG:  CLM CHARGE   /ATOM      4.74789 RMS  3.431E-07 , 8.492E-07 %
:DIRM :  MEMORY  1/ 8 RESCALE    4.75
:MIX  :   PRATT  REGULARIZATION: 1.00E-04  GREED: 0.2508  Expand 1.67 0.251                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -34887.64647620
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom   65 spin 1)       0.000000
:PLANE:  INTERSTITIAL TOTAL     10.52178 RMS  1.643E-04 , 8.194E-06 %
:CHARG:  CLM CHARGE   /ATOM      4.74789 RMS  3.088E-07 , 7.644E-07 %
:DIRM :  MEMORY  0/ 8 RESCALE    1.00
:MIX  :   PRATT  REGULARIZATION: 1.00E-04  GREED: 0.1500
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -34943.26257364
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom   66 spin 1)       0.000000
:PLANE:  INTERSTITIAL TOTAL     10.52178 RMS  1.376E-04 , 6.860E-06 %
:CHARG:  CLM CHARGE   /ATOM      4.74789 RMS  2.105E-07 , 5.210E-07 %
:DIRM :  MEMORY  1/ 8 RESCALE    3.65
:MIX  :   PRATT  REGULARIZATION: 1.00E-04  GREED: 0.2000  Expand 1.33 0.200                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -34943.26210909
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom   65 spin 1)       0.000000
:PLANE:  INTERSTITIAL TOTAL     10.52178 RMS  1.107E-04 , 5.520E-06 %
:CHARG:  CLM CHARGE   /ATOM      4.74789 RMS  1.898E-07 , 4.697E-07 %
:RANK :  ACTIVE   1.05/2  =  52.36 %
:DIRM :  MEMORY  2/8  RESCALE    3.66 RED  0.85 PRED  1.00 NEXT  1.00 
:DIRP :  |MSR1|= 5.317E-07 |PRATT|= 2.126E-06 ANGLE=   0.0 DEGREES
:DIRQ :  |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE=   0.0 DEGREES
:DIRT :  |MSR1|= 7.544E-07 |PRATT|= 3.017E-06 ANGLE=   0.0 DEGREES
:MIX  :   MSD1   REGULARIZATION: 2.00E-04  GREED: 0.2493  Newton 1.00 0.250                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -34943.26257358