[Pw_forum] problems with vc-relax

[Elie Moujaes]

Hello Xijun,
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. 
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?
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
> http://www.democritos.it/mailman/listinfo/pw_forum
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110908/48c181bd/attachment.html>