[Pw_forum] svn espresso - segmentation fault in file set_irr.f90
Bramha Pandey
pandey.bramha at gmail.com
Fri Jan 4 18:55:54 CET 2013
Dear Sir, i am sorry for my funny question but i have written what i
observed in output of phonon code. This is the example01 in phonon code
which is stop by segmentation fault.
Program PHONON v.5.0.2 (svn rev. 9735) starts on 31Dec2012 at 19:34:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"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/quote.php
Serial version
Ultrasoft (Vanderbilt) Pseudopotentials
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 85 2733 2733 531
Calculation of q = 1.0000000 0.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 109 2733 2733 725
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/bramha/espresso/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08000 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000
)
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000
)
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000
k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000
k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000
k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000
k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000
k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)
NL pseudopotentials 0.04 Mb ( 350, 8)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 350, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file :
/home/bramha/tmp/_ph0/si.save/charge-density.dat
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.6 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 1.7 secs
End of band structure calculation
k = 0.1250 0.1250 0.1250 band energies (ev):
-5.6039 4.6468 5.9568 5.9568
k = 1.1250 0.1250 0.1250 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.1250 0.3750 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.1250 0.1250 0.3750 band energies (ev):
-2.2719 -0.7033 2.0784 3.2106
k = 0.1250 0.1250 0.6250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.1250 0.1250 0.6250 band energies (ev):
-2.2719 -0.7033 2.0784 3.2106
k = 0.1250 0.1250 0.8750 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.1250 0.1250 0.8750 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.1250 0.3750 0.3750 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.1250 0.3750 0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.1250 0.3750 0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.1250 0.3750 0.8750 band energies (ev):
-2.2719 -0.7033 2.0784 3.2106
k = 1.1250 0.3750 0.8750 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.6250 0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.1250 0.6250 0.6250 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.3750 0.3750 band energies (ev):
-4.0849 0.2304 5.1432 5.1432
k = 1.3750 0.3750 0.3750 band energies (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 0.3750 0.3750 0.6250 band energies (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 1.3750 0.3750 0.6250 band energies (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 0.3750 0.1250 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.3750 0.1250 0.1250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.6250 0.1250 0.1250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.6250 0.1250 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.8750 0.1250 0.1250 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.8750 0.1250 0.1250 band energies (ev):
-5.6039 4.6468 5.9568 5.9568
k = 0.3750 0.3750 0.1250 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.3750 0.3750 0.1250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.3750 0.6250 0.1250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.3750 0.6250 0.1250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.6250 0.1250 0.3750 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.6250 0.1250 0.3750 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.8750 0.1250 band energies (ev):
-2.2719 -0.7033 2.0784 3.2106
k = 1.3750 0.8750 0.1250 band energies (ev):
-2.2719 -0.7033 2.0784 3.2106
k = 0.8750 0.1250 0.3750 band energies (ev):
-2.2719 -0.7033 2.0784 3.2106
k = 1.8750 0.1250 0.3750 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.6250 0.6250 0.1250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.6250 0.6250 0.1250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.6250 0.3750 0.3750 band energies (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 1.6250 0.3750 0.3750 band energies (ev):
-4.0849 0.2304 5.1432 5.1432
Writing output data file si.save
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 18.0000 Ry
charge density cut-off = 72.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 10.20000 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 alat)
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/alat)
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 (alat units)
1 Si 28.0800 tau( 1) = ( 0.00000 0.00000
0.00000 )
2 Si 28.0800 tau( 2) = ( 0.25000 0.25000
0.25000 )
Computing dynamical matrix for
q = ( 1.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000
k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000
k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000
k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000
k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000
k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000
PseudoPot. # 1 for Si read from file:
/home/bramha/espresso/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Atomic displacements:
There are 3 irreducible representations
Representation 1 2 modes - To be done
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
Alpha used in Ewald sum = 0.7000
PHONON : 2.32s CPU 2.43s WALL
Representation # 1 modes # 1 2
Self-consistent Calculation
On Fri, Jan 4, 2013 at 11:09 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
>
> On Dec 31, 2012, at 15:39 , Bramha Pandey wrote:
>
> > Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735).
>
> funny: the latest revision is 9400 or so, are you 300 revisions ahead?
>
> > Please Show me the ray of hope to tackle with this problem
>
> not sure it is a ray of hope or not, but it works for me.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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