On Thu, Sep 8, 2011 at 10:26 AM, Elie Moujaes
<elie.moujaes at hotmail.co.uk> wrote:
> Hello Xijun,
Hello Elie,
> I did not send the e-mail twice intentionally. There was a problem with my
> e-mail and it kept giving me an error about problems with Windows hotmai
> hence why it was sent twice without me knowing except now when I opened my
> e-mail so I apologize for that. Also I wont include blank lines in the input
> file either. ?Back to my calculations, I have restarted the calculations, it
> went fine at first but then I got the error:
> from scale_h: not enough memory allocated for radial FFT; try restarting
> with a larger cell_factor.
Check the manual for definition of cell_factor. The default value is
1.2, you could try a larger value.
What's your new K_POINTS setting? Since you are relax the system, I
suggest you start from:
K_POINTS {gamma}
This will far faster. and need far less memory.
> Another simple question: I realized when I restarted everything that the
> positions of the atoms were the initial ones even before starting the
> relaxation process where as the k-points used were the NEW ones. Is that
> normal? or should I have substituted the the C atoms positions by the most
> recent ones then restart again?
Yes, restart again with NEW ATOMIC_POSITIONS and "restart_mode= 'from_scratch' "
Regards,
- Xijun
> Regards
> Elie
>
>> Date: Wed, 7 Sep 2011 16:20:49 -0400
>> From: xijunw at gmail.com
>> To: pw_forum at pwscf.org
>> Subject: Re: [Pw_forum] problems with vc-relax
>>
>> Hi, Elie,
>>
>> Please do not repeat sending the same message to the mail list. Also,
>> people will be more happy to help you if you keep your mail neat by
>> removing all the unnecessary blank lines in the input file.
>>
>> Regards,
>> Xijun
>>
>> On Wed, Sep 7, 2011 at 3:28 PM, Elie Moujaes <elie.moujaes at hotmail.co.uk>
>> wrote:
>> > Dear all,
>> >
>> >
>> >
>> > I am relaxing a 60 atom supercell (graphene grain boundary) to make the
>> > total force on atoms mainly 0.001 Ry/au. However the vc-relax stopped
>> > after
>> > 4 days of execution and without reaching the desired force threshold.
>> > The
>> > following output was obtained :
>> >
>> >
>> >
>> > 1st relaxation process:
>> >
>> >
>> >
>> > Total force 0.091 ? Pressure =- 114.1 kbar
>> >
>> >
>> >
>> > 2nd relaxation process:
>> >
>> >
>> >
>> > total force 0.1 ? Pressure = -55 kbar
>> >
>> >
>> >
>> > (new enthalpy < old enthalpy)
>> >
>> >
>> >
>> > 3rd process:
>> >
>> >
>> >
>> > total force = 0.058 ? pressure = -11 kbar
>> >
>> >
>> >
>> > Then in the 4th process, calculations stopped. Here are the last few
>> > lines
>> > of the output:
>> >
>> >
>> >
>> > iteration #??2?????ecut=????36.75 Ry?????beta=0.30
>> > ?????Davidson diagonalization with overlap
>> > ?????c_bands:??5 eigenvalues not converged
>> > ?????c_bands:??1 eigenvalues not converged
>> > ?????c_bands:??3 eigenvalues not converged
>> > ?????c_bands:??1 eigenvalues not converged
>> > ?????c_bands:??4 eigenvalues not converged
>> > ?????c_bands:??4 eigenvalues not converged
>> > ?????c_bands:??4 eigenvalues not converged
>> > ?????c_bands:??4 eigenvalues not converged
>> > ?????c_bands:??5 eigenvalues not converged
>> > ?????c_bands:??5 eigenvalues not converged
>> > ?????c_bands:??2 eigenvalues not converged
>> > ?????c_bands:??2 eigenvalues not converged
>> > ?????ethr =??2.90E-04,??avg # of iterations = 17.6
>> >
>> > ?????negative rho (up, down):??0.132E-01 0.000E+00
>> >
>> > ?????total cpu time spent up to now is 382283.13 secs
>> >
>> > ?????total energy??????????????=????-676.77947904 Ry
>> > ?????Harris-Foulkes estimate???=????-676.82846513 Ry
>> > ?????estimated scf accuracy????<???????0.17363554 Ry
>> >
>> > ?????iteration #??3?????ecut=????36.75 Ry?????beta=0.30
>> > ?????Davidson diagonalization with overlap
>> > ?????c_bands:??1 eigenvalues not converged
>> > ?????c_bands:??1 eigenvalues not converged
>> > ?????c_bands:??2 eigenvalues not converged
>> > ?????c_bands:??3 eigenvalues not converged
>> >
>> >
>> >
>> > The input of the vc-relax is:
>> >
>> >
>> >
>> > &control
>> >
>> > ????prefix='GBphonon',
>> >
>> > ????calculation='vc-relax',
>> >
>> > ????restart_mode='from_scratch',
>> >
>> > ????tstress=.true.,
>> >
>> > ????tprnfor=.true,
>> >
>> > ????pseudo_dir =
>> > '/exp/home/caiapo/emoujaes/espresso/espresso-4.3/Pseudo/',
>> >
>> > ????outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',
>> >
>> >
>> >
>> > ?/
>> >
>> > ?&system
>> >
>> > ????ibrav= 0, celldm(1) =1.889725989, nat=60, ntyp= 1, ecutwfc
>> > =36.749309,
>> > occupations='smearing', smearing='mp',degauss=0.01
>> >
>> > /
>> >
>> > ?&electrons
>> >
>> > ????conv_thr=1.D-6,
>> >
>> > ????mixing_beta=0.3D0,
>> >
>> > ????diago_david_ndim=2,
>> >
>> >
>> >
>> > ?/
>> >
>> >
>> >
>> > &ions
>> >
>> > ?ion_dynamics='bfgs'
>> >
>> >
>> >
>> > /
>> >
>> > $cell
>> >
>> > cell_dynamics='bfgs',
>> >
>> >
>> >
>> > /
>> >
>> >
>> >
>> > CELL_PARAMETERS (alat)
>> >
>> > ??24.064488464???0.000772242???0.000000000
>> >
>> > ???0.000000000???6.503051170???0.000000000
>> >
>> > ???0.000000000???0.000000000???8.470514812
>> >
>> >
>> >
>> >
>> >
>> > ATOMIC_SPECIES
>> >
>> > ?C??12.0107??C.blyp-mt.UPF
>> >
>> >
>> >
>> > ATOMIC_POSITIONS (angstrom)
>> >
>> > C??????-11.330758616??-3.527803203???0.000000000
>> >
>> > C??????-10.659793092??-1.160339161???0.000000000
>> >
>> > C??????-12.039843315??-7.112619698???0.000000000
>> >
>> > C??????-12.041158182??-5.732701936???0.000000000
>> >
>> > C??????-10.941089654??-4.881442842???0.000000000
>> >
>> > ......
>> >
>> >
>> >
>> > Please can anyone advice me on this? Shall I start with the new
>> > configuration and start relaxing again?
>> >
>> >
>> >
>> > Regards
>> >
>> >
>> >
>> > Elie Moujaes
>> >
>> > University of Nott
>> >
>> > University Park
>> >
>> > NGT 3RD
>> >
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>>
>>
>>
>> --
>> Dept. of Chem and Biochem, Concordia University
>> 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6)
>> Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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>
> _______________________________________________
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>
>
--
Dept. of Chem and Biochem, Concordia University
7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6)
Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23
