No subject
Tue May 11 17:31:48 CEST 2010
the curvature trap was activated so it must be something else (and I
do not know QE well enough to start guessing, so wont). As a double
check, according to the SVN (which I just checked out), in
Module/bfgs_mod.f90 the addition starts at line 738 and is
! Now the trap itself
if ( sdoty < 0.20D0*sBs ) then
! Conventional damping
Theta =3D 0.8D0*sBs/(sBs-sdoty)
WRITE( stdout, '(/,5X,"WARNING: bfgs curvature condition ",=
&
& "failed, Theta=3D",F6.3)' )theta
y =3D Theta*y + (1.D0 - Theta)*yH
endif
If the write statement is not there, then the trap could not be
showing up, about a 1% chance.
Sorry to not be very helpful.
2011/4/18 =D0=9C=D0=B0=D0=BA=D1=81=D0=B8=D0=BC =D0=9F=D0=BE=D0=BF=D0=BE=D0=
=B2 <max.n.popov at gmail.com>:
> Dear Prof. Marks,
>
> I've sent the whole output file to your private e-mail as you suggested.
> Here I just put the result of grep command:
>
> CVS version:
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.65271405=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 0
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66331605=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 1
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66341971=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 2
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66342267=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 bfgs converged in=C2=A0=C2=A0 4 scf cycles and=
=C2=A0=C2=A0 3 bfgs steps
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66284562=
Ry
>
> v.4.2.1
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.65271405=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 0
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.64460983=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 1
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66331847=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 1
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66341565=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 2
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66342170=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 number of bfgs steps=C2=A0=C2=A0=C2=A0 =3D=C2=A0=
=C2=A0 3
> !=C2=A0=C2=A0=C2=A0 total energy=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =3D=C2=A0=C2=A0=C2=A0 -242.66342336=
Ry
> =C2=A0=C2=A0=C2=A0=C2=A0 bfgs converged in=C2=A0=C2=A0 6 scf cycles and=
=C2=A0=C2=A0 4 bfgs steps
>
> Best regards,
> Maxim.
>
>
> 2011/4/18 Laurence Marks <L-marks at northwestern.edu>
>>
>> The latest BFGS has a curvature trap which can change the behavior
>> particularly if you have too few k-points. Can you please do
>>
>> grep -e "! =C2=A0 =C2=A0tot" -e bfgs WHATEVER.out
>>
>> (where WHATEVER is relevant) and send it to me, perhaps at my private
>> email (or the full .out file). I am not an expert with QE, but might
>> be able to say something.
>>
>> 2011/4/18 =D0=9C=D0=B0=D0=BA=D1=81=D0=B8=D0=BC =D0=9F=D0=BE=D0=BF=D0=BE=
=D0=B2 <max.n.popov at gmail.com>:
>> > Dear QE developers,
>> >
>> > comparing vc-relax calculations between BFGS(4.2.1) and the latest
>> > BFGS(from
>> > CVS) I faced=C2=A0 with a following problem:
>> > the newest QE calculates one extra point after achieving convergence
>> > criteria (etot_conv_thr,force_conv_thr,press_conv_thr),
>> > which leads to slightly higher total energy.
>> >
>> > Here are the two latest energies from outputs:
>> > =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 v.4.2.1=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=
=A0 CVS(18.04.2011)
>> >
>> > -242.66342170 Ry=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -242.66342267 Ry
>> > -242.66342336 Ry=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -242.66284562 Ry
>> >
>> > One can see that there is a good agreement between the last energy by
>> > v.4.2.1 and next to the last by CVS-version, whereas
>> > the last energy by CVS is higher by ~ 0.5 mRy.
>> >
>> > I tried relax (cell shape fixed) also - it works fine, no extra point
>> > calculation.
>> >
>> > --
>> > Best regards, Max Popov
>> > Ph.D. student
>> > Materials center Leoben (MCL), Leoben, Austria.
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>>
>>
>>
>> --
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> Web: www.numis.northwestern.edu
>> Chair, Commission on Electron Crystallography of IUCR
>> www.numis.northwestern.edu/
>> Research is to see what everybody else has seen, and to think what
>> nobody else has thought
>> Albert Szent-Gyorgi
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--=20
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi
More information about the Pw_forum
mailing list