Re: [Wien] Large oscillations in total energy

[Laurence Marks]

Did the :ENE/:DEN change occur only after you changed the RMT? If so, then
it is to be expected although I am very surprised that :DIS & :PLAN did not
change a little.

If it occurred at constant RMT, RKMAX etc then my only explanation is that
somehow EC/EX changed. The charge/CLM/PW values only depend upon the
potential, whereas :DEN depends upon the exchange-correlation energy and
the potential.

Beyond this, I have no clue.

On Thu, Dec 7, 2017 at 8:44 AM, Pavel Ondračka 
wrote:

> Laurence Marks píše v Čt 07. 12. 2017 v 07:37 -0600:
> > Probably overlapping response from Peter...
> >
> > Based upon the Check-mixing output, the density is very well
> > converged and did not change with the jump in energy. The most likely
> > way for :DEN alone to change, and nothing else, is that there was a
> > change in how EXC is calculated, for instance using a metaGGA or
> > changing case.in0, without a change in VXC.
> >
> > Do "grep :POT *scf" to check this.
> >
> This is a standard PBE calculation:
> :POT  : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBEfor all the cycles.
> In fact the surprising thing was that this started out of the blue
> after at least 15 iterations when the calculation was already looking
> quite converged.
>
> BTW as mentioned in the beginning this might have to do something with
> the atomic spheres, I converged this structure with the almost touching
> spheres (0% reduction) and later I did reduce_rmt_lapw -r 3.5 to
> produce this case, hence it was already pre-converged and I only wanted
> to fine-converge it, however the energy oscillations showed...
> Dunno of this might play a role.
>
> Best regards
> Pavel
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
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Re: [Wien] Large oscillations in total energy

[Pavel Ondračka]

Laurence Marks píše v Čt 07. 12. 2017 v 07:37 -0600:
> Probably overlapping response from Peter...
> 
> Based upon the Check-mixing output, the density is very well
> converged and did not change with the jump in energy. The most likely
> way for :DEN alone to change, and nothing else, is that there was a
> change in how EXC is calculated, for instance using a metaGGA or
> changing case.in0, without a change in VXC.
> 
> Do "grep :POT *scf" to check this.
> 
This is a standard PBE calculation:
:POT  : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBEfor all the cycles.
In fact the surprising thing was that this started out of the blue
after at least 15 iterations when the calculation was already looking
quite converged.

BTW as mentioned in the beginning this might have to do something with
the atomic spheres, I converged this structure with the almost touching
spheres (0% reduction) and later I did reduce_rmt_lapw -r 3.5 to
produce this case, hence it was already pre-converged and I only wanted
to fine-converge it, however the energy oscillations showed...
Dunno of this might play a role.

Best regards
Pavel
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Re: [Wien] Large oscillations in total energy

[Laurence Marks]

Probably overlapping response from Peter...

Based upon the Check-mixing output, the density is very well converged and
did not change with the jump in energy. The most likely way for :DEN alone
to change, and nothing else, is that there was a change in how EXC is
calculated, for instance using a metaGGA or changing case.in0, without a
change in VXC.

Do "grep :POT *scf" to check this.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Dec 7, 2017 7:19 AM, "Pavel Ondračka"  wrote:

> 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
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Re: [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:DIS  :  CHARGE DISTANCE   (  0.02 for atom   68 spin 1)   0.00
: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  RESCALE3.98 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   (  0.01 for atom4 spin 1)   0.00
: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 RESCALE1.00
:MIX  :   PRATT  REGULARIZATION: 1.00E-04  GREED: 0.1500
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -34887.63749053
:DIS  :  CHARGE DISTANCE   (  0.00 for atom4 spin 1)   0.00
: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 RESCALE4.75
: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   (  0.00 for atom   65 spin 1)   0.00
: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 RESCALE1.00
:MIX  :   PRATT  REGULARIZATION: 1.00E-04  GREED: 0.1500
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -34943.26257364
:DIS  :  CHARGE DISTANCE   (  0.00 for atom   66 spin 1)   0.00
: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 RESCALE3.65
: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   (  0.00 for atom   65 spin 1)   0.00
: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  RESCALE3.66 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
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Re: [Wien] Large oscillations in total energy

[Peter Blaha]

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.


On 12/07/2017 11:20 AM, Pavel Ondračka wrote:

Dear Wien2k mailing list,

I'm seeing some strange energy oscillations in one calculation near the
end when everything seems almost converged.

:ENERGY convergence:  0 0.0001 .00390097
:ENERGY convergence:  0 0.0001 .016890645000
:ENERGY convergence:  0 0.0001 .00965980
:ENERGY convergence:  0 0.0001 .016205335000
:ENERGY convergence:  0 0.0001 .00896832
:ENERGY convergence:  0 0.0001 55.639853345000
:ENERGY convergence:  0 0.0001 27.821044505000
:ENERGY convergence:  0 0.0001 27.82352526

the charge is converged already:

:CHARGE convergence:  1 0.001 -.000920
:CHARGE convergence:  1 0.001 -.000977
:CHARGE convergence:  1 0.001 -.000933
:CHARGE convergence:  1 0.001 -.000972
:CHARGE convergence:  1 0.001 -.000984
:CHARGE convergence:  1 0.001 -.000988
:CHARGE convergence:  1 0.001 -.000997
:CHARGE convergence:  1 0.001 -.000998

This is quite large calculation of TiSiO amorphous-like cell (96 atoms,
 struct file attached, compressed in order to pass the moderation
queue). The numerical parameters are quite standard,
2x2x2 shifted k-grid (can also reproduce this with 3x3x3), Rkmax 7.5,
PBE, rest of stuff at default. I have done a lot of calculation with
similar cells and such parameters without any problems (albeit mostly
some time ago with older Wien2k versions)...

I'm trying to calculate the binding energy of the O 1s for the first
oxygen using the Slaters transition state approach. Surprisingly when I
use almost touching spheres it converges (O:1.48, Ti: 1.72, Si:1.48),
however when I reduce them by 3% (as in the attached struct file) this
problems surfaces. However I need this reduced spheres for comparison
with another calculation. BTW the spheres around 1.5 for oxygen
should be reasonable anyway?

No errors or warnings anywhere, except for the expected
WARN  :CHARGED CELL with  -0.500

This is with Wien2k 17.1, compiled with MKL 2017.0.098 and ifort.

Any ideas what might be causing this problem?
Best regards
Pavel



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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Large oscillations in total energy

[Laurence Marks]

I've posted it to the list several times. Peter added it to 17.1 as the
command "Check-mixing".

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Dec 7, 2017 5:50 AM, "Pavel Ondračka"  wrote:

> Laurence Marks píše v Čt 07. 12. 2017 v 05:25 -0600:
> > I suggest using the "Check" command, which shows more useful
> > information and post the output. Without that it is hard to guess.
> >
> Dear prof. Marks,
>
> I'm not sure if I follow. Are you referring to the check (check_lapw)
> script? In my understanding it checks for running Wien2k instances,
> which are none in my case. Did you mean maybe analyse_lapw or some
> other check script which is not part of the default Wien2k
> installation? I can extract some data from the scf file by hand, if you
> let me know what info would be helpful in this case.
>
> Best regards
> Pavel
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Re: [Wien] Large oscillations in total energy

[Pavel Ondračka]

Laurence Marks píše v Čt 07. 12. 2017 v 05:25 -0600:
> I suggest using the "Check" command, which shows more useful
> information and post the output. Without that it is hard to guess.
> 
Dear prof. Marks,

I'm not sure if I follow. Are you referring to the check (check_lapw)
script? In my understanding it checks for running Wien2k instances,
which are none in my case. Did you mean maybe analyse_lapw or some
other check script which is not part of the default Wien2k
installation? I can extract some data from the scf file by hand, if you
let me know what info would be helpful in this case.

Best regards
Pavel
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Re: [Wien] Large oscillations in total energy

[Laurence Marks]

I suggest using the "Check" command, which shows more useful information
and post the output. Without that it is hard to guess.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Dec 7, 2017 4:20 AM, "Pavel Ondračka"  wrote:

> Dear Wien2k mailing list,
>
> I'm seeing some strange energy oscillations in one calculation near the
> end when everything seems almost converged.
>
> :ENERGY convergence:  0 0.0001 .00390097
> :ENERGY convergence:  0 0.0001 .016890645000
> :ENERGY convergence:  0 0.0001 .00965980
> :ENERGY convergence:  0 0.0001 .016205335000
> :ENERGY convergence:  0 0.0001 .00896832
> :ENERGY convergence:  0 0.0001 55.639853345000
> :ENERGY convergence:  0 0.0001 27.821044505000
> :ENERGY convergence:  0 0.0001 27.82352526
>
> the charge is converged already:
>
> :CHARGE convergence:  1 0.001 -.000920
> :CHARGE convergence:  1 0.001 -.000977
> :CHARGE convergence:  1 0.001 -.000933
> :CHARGE convergence:  1 0.001 -.000972
> :CHARGE convergence:  1 0.001 -.000984
> :CHARGE convergence:  1 0.001 -.000988
> :CHARGE convergence:  1 0.001 -.000997
> :CHARGE convergence:  1 0.001 -.000998
>
> This is quite large calculation of TiSiO amorphous-like cell (96 atoms,
>  struct file attached, compressed in order to pass the moderation
> queue). The numerical parameters are quite standard,
> 2x2x2 shifted k-grid (can also reproduce this with 3x3x3), Rkmax 7.5,
> PBE, rest of stuff at default. I have done a lot of calculation with
> similar cells and such parameters without any problems (albeit mostly
> some time ago with older Wien2k versions)...
>
> I'm trying to calculate the binding energy of the O 1s for the first
> oxygen using the Slaters transition state approach. Surprisingly when I
> use almost touching spheres it converges (O:1.48, Ti: 1.72, Si:1.48),
> however when I reduce them by 3% (as in the attached struct file) this
> problems surfaces. However I need this reduced spheres for comparison
> with another calculation. BTW the spheres around 1.5 for oxygen
> should be reasonable anyway?
>
> No errors or warnings anywhere, except for the expected
> WARN  :CHARGED CELL with  -0.500
>
> This is with Wien2k 17.1, compiled with MKL 2017.0.098 and ifort.
>
> Any ideas what might be causing this problem?
> Best regards
> Pavel
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