[Pw_forum] phonon dispersion calculation abruptly stops
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Jun 17 22:35:26 CEST 2009
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
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