[Pw_forum] phonon dispersion calculation abruptly stops
Mikiyas Tsegaye
mastermik at gmail.com
Wed Jun 17 20:40:05 CEST 2009
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
More information about the users
mailing list