[Pw_forum] phonon dispersion calculation abruptly stops
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Jun 17 23:02:38 CEST 2009
Sorry, I was incorrect regarding ph.x and epsil=.false. combination!
I used your input files and everything has gone well on my notebook, including electric field corrections, even epsil=.false.
Bests,
Eyvaz.
--- On Thu, 6/18/09, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] phonon dispersion calculation abruptly stops
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Thursday, June 18, 2009, 12:35 AM
>
> Dear Mikiyas,
>
>
> --- On Wed, 6/17/09, Mikiyas Tsegaye <mastermik at gmail.com>
> wrote:
>
> Let us analyse your input files.
>
> Here is a sketch of your scf-input:
>
> > &system
> > ibrav = 2, celldm(1) =10.56, nat= 2,
> > ntyp= 1, ecutwfc = 22.0
>
> That means you have a semiconductor (insulator).
>
> Now from ph-input:
>
> > ldisp = .true.,
> > nq1 = 6, nq2 = 6, nq3 = 6,
>
> I suggest ph.x starts for "Electric Field Calculations", as
> it does not see the keywords specific for the metallic case,
> but can not do it as you did not specify epsil=.true., i.e.
> calculate electric field corrections.
> By default epsil=.false., i.e. do not calculate "Electric
> Field Calculations" (sorry for some tautology) and then ph.x
> stops (most likely).
>
> A short note on the mail subject: it is not connected with
> "phonon dispersion" calculations, this script produces only
> dynamical matricies for the q-mesh specified by nq1,nq2,nq3.
>
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of
> Steel & Alloys, Russia,
> Department of Physics, Chemistry, and Biology (IFM),
> Linkoping University, Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se,
> isaev at ifm.liu.se,
> eyvaz_isaev at yahoo.com
>
>
> --- On Wed, 6/17/09, Mikiyas Tsegaye <mastermik at gmail.com>
> wrote:
>
> > From: Mikiyas Tsegaye <mastermik at gmail.com>
> > Subject: [Pw_forum] phonon dispersion calculation
> abruptly stops
> > To: pw_forum at pwscf.org
> > Date: Wednesday, June 17, 2009, 10:40 PM
> > Hello,
> >
> > I'm trying to calculate phonon dispersion for
> Germanium.
> > I have the pw.x and ph.x inputs prepared as follows:
> >
> *********************************************************************************************************
> > &control
> > calculation='scf',
> > restart_mode='from_scratch',
> > prefix='FF',
> > tprnfor = .true.,
> > pseudo_dir = '$PSEUDO_DIR/',
> > outdir='$TMP_DIR/'
> > /
> > &system
> > ibrav = 2, celldm(1) =10.56, nat= 2,
> > ntyp= 1,
> > ecutwfc = 22.0
> > /
> > &electrons
> > mixing_beta = 0.7
> > conv_thr = 1.0d-8
> > /
> > ATOMIC_SPECIES
> > Ge 72.64 Ge.pz-bhs.UPF
> > ATOMIC_POSITIONS
> > Ge 0.00 0.00 0.00
> > Ge 0.25 0.25 0.25
> > K_POINTS
> > 10
> > 0.1250000 0.1250000
> > 0.1250000 1.00
> > 0.1250000 0.1250000
> > 0.3750000 3.00
> > 0.1250000 0.1250000
> > 0.6250000 3.00
> > 0.1250000 0.1250000
> > 0.8750000 3.00
> > 0.1250000 0.3750000
> > 0.3750000 3.00
> > 0.1250000 0.3750000
> > 0.6250000 6.00
> > 0.1250000 0.3750000
> > 0.8750000 6.00
> > 0.1250000 0.6250000
> > 0.6250000 3.00
> > 0.3750000 0.3750000
> > 0.3750000 1.00
> > 0.3750000 0.3750000
> > 0.6250000 3.00
> >
> > EOF
> > $ECHO " running pw.x to calculate scf...\c"
> > $PW_COMMAND < Ge.scfK.in > Ge.scfK.out
> > check_failure $?
> > $ECHO "done"
> >
> > # try the whole dispersion
> > cat > Ge.phG.in << EOF
> > phonons of germanium
> > &INPUTPH
> > amass(1) = 72.640,
> > outdir = '$TMP_DIR/',
> > prefix = 'FF',
> > tr2_ph = 1.0d-14,
> > fildyn = 'FF.dynG',
> > ldisp = .true.,
> > nq1 = 6, nq2 = 6, nq3 = 6,
> > /
> > EOF
> >
> > $ECHO " running ph.x to calculate gamma
> > phonons...\c"
> > $PH_COMMAND < Ge.phG.in > Ge.phG.out
> > check_failure $?
> > $ECHO "done"
> >
> >
> *******************************************************************************************
> > Now, the scf step finishes succesfully, but the ph.x
> step
> > only
> > finishes up to a certain point: It crashes with
> > "segementation fault".
> > The output file Ge.phG.out shows the following:
> >
> >
> ************************************************************
> >
> >
> > Program PHONON
> > v.4.0.5 starts ...
> > Today is 17Jun2009 at 10:43:58
> >
> > Ultrasoft (Vanderbilt)
> > Pseudopotentials
> >
> >
> > Dynamical matrices for ( 6, 6, 6,)
> > uniform grid of q-points
> > ( 16q-points):
> > N
> > xq(1)
> > xq(2)
> > xq(3)
> > 1
> > 0.00000
> > 0.00000 0.00000
> > 2
> > -0.16667 0.16667
> > -0.16667
> > 3
> > -0.33333 0.33333
> > -0.33333
> > 4
> > 0.50000 -0.50000
> > 0.50000
> > 5
> > 0.00000
> > 0.33333 0.00000
> > 6
> > -0.16667 0.50000
> > -0.16667
> > 7
> > 0.66667 -0.33333
> > 0.66667
> > 8
> > 0.50000 -0.16667
> > 0.50000
> > 9
> > 0.33333
> > 0.00000 0.33333
> > 10
> > 0.00000
> > 0.66667 0.00000
> > 11
> > 0.83333 -0.16667
> > 0.83333
> > 12
> > 0.66667 -0.00000
> > 0.66667
> > 13
> > 0.00000 -1.00000
> > 0.00000
> > 14
> > 0.66667 -0.33333
> > 1.00000
> > 15
> > 0.50000 -0.16667
> > 0.83333
> > 16 -0.33333
> > -1.00000 0.00000
> >
> >
> >
> > bravais-lattice index
> > =
> > 2
> > lattice parameter
> > (a_0) = 10.5600
> > a.u.
> > unit-cell volume
> > = 294.3959
> > (a.u.)^3
> > number of atoms/cell
> > = 2
> > number of atomic types
> > = 1
> > kinetic-energy cut-off
> > = 22.0000 Ry
> > charge density cut-off
> > = 88.0000 Ry
> > convergence threshold
> > = 1.0E-14
> > beta
> > =
> > 0.7000
> > number of iterations used =
> > 4
> > Exchange-correlation
> > = SLA PZ NOGX NOGC
> > (1100)
> >
> >
> >
> > celldm(1)= 10.56000
> > celldm(2)= 0.00000 celldm(3)=
> > 0.00000
> > celldm(4)=
> > 0.00000 celldm(5)= 0.00000
> > celldm(6)= 0.00000
> >
> > crystal axes: (cart. coord. in
> > units of a_0)
> >
> > a(1) = ( -0.5000 0.0000 0.5000
> > )
> >
> > a(2) = ( 0.0000 0.5000
> > 0.5000 )
> >
> > a(3) = ( -0.5000 0.5000 0.0000
> > )
> >
> > reciprocal axes: (cart. coord. in
> > units 2 pi/a_0)
> >
> > b(1) = ( -1.0000 -1.0000 1.0000 )
> >
> > b(2) = ( 1.0000 1.0000
> > 1.0000 )
> >
> > b(3) = ( -1.0000 1.0000 -1.0000 )
> >
> >
> > Atoms inside the unit cell:
> >
> > Cartesian axes
> >
> > site n. atom
> > mass
> > positions (a_0 units)
> > 1
> > Ge 72.6400 tau( 1) = (
> > 0.00000 0.00000
> > 0.00000 )
> > 2
> > Ge 72.6400 tau( 2) = (
> > 0.25000 0.25000
> > 0.25000 )
> >
> > Computing dynamical matrix for
> >
> > q = ( 0.00000
> > 0.00000 0.00000 )
> >
> > 49 Sym.Ops. (with q -> -q+G )
> >
> >
> > G cutoff = 248.5712
> > ( 4111 G-vectors)
> > FFT grid: ( 24, 24,
> > 24)
> > number of k
> > points= 10
> >
> > cart. coord. in units
> > 2pi/a_0
> > k( 1) =
> > ( 0.1250000 0.1250000 0.1250000),
> > wk =
> > 0.0625000
> > k( 2) =
> > ( 0.1250000 0.1250000 0.3750000),
> > wk =
> > 0.1875000
> > k( 3) =
> > ( 0.1250000 0.1250000 0.6250000),
> > wk =
> > 0.1875000
> > k( 4) =
> > ( 0.1250000 0.1250000 0.8750000),
> > wk =
> > 0.1875000
> > k( 5) =
> > ( 0.1250000 0.3750000 0.3750000),
> > wk =
> > 0.1875000
> > k( 6) =
> > ( 0.1250000 0.3750000 0.6250000),
> > wk =
> > 0.3750000
> > k( 7) =
> > ( 0.1250000 0.3750000 0.8750000),
> > wk =
> > 0.3750000
> > k( 8) =
> > ( 0.1250000 0.6250000 0.6250000),
> > wk =
> > 0.1875000
> > k( 9) =
> > ( 0.3750000 0.3750000 0.3750000),
> > wk =
> > 0.0625000
> > k( 10) =
> > ( 0.3750000 0.3750000 0.6250000),
> > wk =
> > 0.1875000
> >
> > PseudoPot. # 1 for Ge read from
> > file Ge.pz-bhs.UPF
> > Pseudo is Norm-conserving, Zval
> > = 4.0
> > Generated by new atomic code, or
> > converted to UPF format
> > Using radial grid of 291
> > points, 2 beta functions with:
> >
> > l(1) = 0
> >
> > l(2) = 1
> >
> >
> > Atomic displacements:
> > There are 2
> > irreducible representations
> >
> > Representation
> > 1 3 modes - To be
> > done
> >
> > Representation
> > 2 3 modes - To be
> > done
> > PHONON
> > : 0.51s CPU
> > time, 0.58s wall time
> >
> >
> > Alpha used in Ewald sum
> > = 0.9000
> >
> > Electric Fields Calculation
> >
> >
> *********************************************************************
> >
> > Can anyone tell me why this is happening?
> >
> > ---------
> >
> > Mikiyas Tsegaye
> > University of Virginia
> > Department of Electrical and Computer Engineering
> > Charlottesville, VA, USA
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
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