[Pw_forum] error while compiling the start_q, last_q, start_irr and last_irr technique
Dal Corso Andrea
dalcorso at sissa.it
Mon Jun 7 09:33:54 CEST 2010
On Fri, 2010-06-04 at 23:06 +0100, Elie Moujaes wrote:
> Dear Andrea,
>
> Thanks very much for the information. In fact, when I am running the
> ph2.in file (for q=2), it runs normally and doesnt give any error
> except that the output does not have a dynamical matrix i.e. the
> output looks like:
>
>
>
>
> Program PHONON v.4.2 starts on 2Jun2010 at 17:44:23
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please acknowledge
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More
> details at
>
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>
> Ultrasoft (Vanderbilt) Pseudopotentials
> Starting q 2 larger than total number of q points 10 or of
> last q
You still have some file in the outdir directory that is confusing the
recover procedure.
I tried your input and it runs smoothly. Gamma point is calculated
correctly and the grid example seems to work.
Please check that your outdir directory is clean before starting the
ph.x GRID run.
Andrea
>
> PHONON : 7.04s CPU time, 7.83s WALL time
>
> INITIALIZATION:
>
> init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
> init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
>
> DYNAMICAL MATRIX:
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> General routines
> cft3 : 0.03s CPU 0.03s WALL ( 3 calls)
>
>
>
>
> so it is empty underneath DYNAMICAL MATRIX. The only way i was able to
> get rid of the recover error is to omit recover=.true. in the ph.in
> program but I guess this is essential. I will also post the scf
> calculation below:
>
>
>
>
>
> &control
>
> prefix='phmonog',
>
> calculation='scf',
>
> restart_mode='from_scratch',
>
> pseudo_dir = '/espresso-4.2/pseudo/',
>
> outdir='/tmp/results_MOUJAES/'
>
> verbosity='high'
>
>
>
> /
>
> &system
>
> ibrav= 4, celldm(1) =4.608737, celldm(3)=5.0, nat=2, ntyp= 1,
>
> ecutwfc = 110.D0,occupations='smearing',
> smearing='methfessel-paxton', degauss=0.01
>
> /
>
> &electrons
>
> conv_thr=1.D-10,
>
> diagonalization='david',
>
> mixing_mode='plain'
>
> /
>
> ATOMIC_SPECIES
>
> C 12.0107 C.pz-vbc.UPF
>
> ATOMIC_POSITIONS crystal
>
> C 0.000000 0.000000 0.000000
>
> C 0.333333 -0.33333 0.000000
>
> K_POINTS automatic
>
> 26 26 1 0 0 0
>
>
>
> ANY SUGGESTIONS?
>
>
>
> Thank you
>
>
>
> Elie Moujaes
>
> University fo Nootingham
>
> NG7 2RD
>
> UK
>
>
>
>
>
>
> > Date: Fri, 4 Jun 2010 21:15:04 +0200
> > From: dalcorso at sissa.it
> > To: pw_forum at pwscf.org
> > CC: dalcorso at sissa.it
> > Subject: [Pw_forum] error while compiling the start_q, last_q,
> start_irr and last_irr technique
> >
> > I am still using the start_q, last_q, start_irr and last_irr
> technique
> > (from GRID example) to calculate the phonon dispersion in graphene.
> > Everything is ok until I run ph.x for the first q (q=1 the Gamma
> > point). The input is:
> >
> >
> >
> > Phonon dispersion for monolayer graphene
> >
> > &inputph
> >
> > tr2_ph=1.0d-13,
> >
> > prefix='phmonog',
> >
> > ldisp=.true.,
> >
> > nq1=8, nq2=8, nq3=1
> >
> > start_q=1,
> >
> > last_q=1,
> >
> > start_irr=1,
> >
> > last_irr=4,
> >
> > recover=.true.,
> >
> > amass(1)=12.0107,
> >
> > outdir='/tmp/results_MOUJAES/q1',
> >
> > fildyn='mgraph881.dyn',
> >
> > /
> >
> > No errors in running ph.x but teh output is a bit strange like :
> >
> >
> >
> >
> > Program PHONON v.4.2 starts on 4Jun2010 at 14:35:33
> >
> > This program is part of the open-source Quantum ESPRESSO suite
> > for quantum simulation of materials; please acknowledge
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> > URL http://www.quantum-espresso.org",
> > in publications or presentations arising from this work. More
> details at
> >
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
> >
> > Ultrasoft (Vanderbilt) Pseudopotentials
> > Starting q 2 larger than total number of q points 10 or of last q 1
> >
> > This error depends on the fact that the recover procedure is
> confused
> > because the code was doing the second q point when it was
> interrupted
> > and
> > now you are trying to recover (you have recover=.true.) but ask to
> calculate
> > only q point 1. You are not allowed to change start_q and last_q
> > before finishing a calculation. Probably this part should be more
> > robust for these kind of problems, but at the moment it is not,
> sorry.
> >
> > When you try again and change q point to 2, the recover files are
> now
> > a mess and you get an error from the library routine that reads
> > the recovering files.
> >
> > At this point the only solution is to remove the outdir/_ph* files
> and
> > start again. If you have already the dynamical matrices of all q
> points
> > but the first you can simply calculate the gamma point starting from
> scratch.
> >
> > If the problem is still present after cleaning the outdir
> directory,
> > and it is reproducible, please post also the input of pw.x.
> >
> > HTH
> >
> > Andrea
> >
> > ----------------------------------------------------------------
> > SISSA Webmail https://webmail.sissa.it/
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> >
> >
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--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Beirut 2/4 Fax. 0039-040-3787528
34151 Trieste (Italy) e-mail: dalcorso at sissa.it
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