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.<br><br> Program PHONON v.5.0.2 (svn rev. 9735) starts on 31Dec2012 at 19:34:44 <br>
<br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a><br><br> Serial version<br><br> Ultrasoft (Vanderbilt) Pseudopotentials<br>
<br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1s, nr2s, nr3s values from input<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<br>
EXX-fraction = 0.00<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br> <br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br>
Sum 253 253 85 2733 2733 531<br> <br><br> Calculation of q = 1.0000000 0.0000000 0.0000000<br> <br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br>
Sum 253 253 109 2733 2733 725<br> <br><br><br> bravais-lattice index = 2<br> lattice parameter (alat) = 10.2000 a.u.<br> unit-cell volume = 265.3020 (a.u.)^3<br>
number of atoms/cell = 2<br> number of atomic types = 1<br> number of electrons = 8.00<br> number of Kohn-Sham states= 4<br> kinetic-energy cutoff = 18.0000 Ry<br>
charge density cutoff = 72.0000 Ry<br> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<br> EXX-fraction = 0.00<br><br> celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( -0.500000 0.000000 0.500000 ) <br> a(2) = ( 0.000000 0.500000 0.500000 ) <br>
a(3) = ( -0.500000 0.500000 0.000000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( -1.000000 -1.000000 1.000000 ) <br> b(2) = ( 1.000000 1.000000 1.000000 ) <br>
b(3) = ( -1.000000 1.000000 -1.000000 ) <br><br><br> PseudoPot. # 1 for Si read from file:<br> /home/bramha/espresso/pseudo/Si.pz-vbc.UPF<br> MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78<br>
Pseudo is Norm-conserving, Zval = 4.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 431 points, 2 beta functions with: <br> l(1) = 0<br> l(2) = 1<br>
<br> atomic species valence mass pseudopotential<br> Si 4.00 28.08000 Si( 1.00)<br><br> 48 Sym. Ops., with inversion, found<br><br><br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br>
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br> 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )<br><br> number of k points= 40<br> cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000<br> k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000<br> k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000<br> k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000<br> k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000<br>
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000<br> k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000<br> k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000<br> k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000<br> k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000<br>
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000<br> k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000<br> k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000<br>
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000<br> k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000<br> k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000<br>
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000<br> k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000<br> k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000<br> k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000<br> k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000<br> k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000<br> k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000<br>
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000<br> k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000<br> k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000<br>
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000<br> k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000<br> k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000<br>
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000<br> k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000<br> k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000<br> k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000<br> k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000<br><br> Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)<br><br> Largest allocated arrays est. size (Mb) dimensions<br>
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)<br> NL pseudopotentials 0.04 Mb ( 350, 8)<br> Each V/rho on FFT grid 0.12 Mb ( 8000)<br> Each G-vector array 0.02 Mb ( 2733)<br>
G-vector shells 0.00 Mb ( 65)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 0.09 Mb ( 350, 16)<br> Each subspace H/S matrix 0.00 Mb ( 16, 16)<br>
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)<br><br> The potential is recalculated from file :<br> /home/bramha/tmp/_ph0/si.save/charge-density.dat<br><br> Starting wfc are 8 atomic wfcs<br>
<br> total cpu time spent up to now is 0.0 secs<br><br> per-process dynamical memory: 1.6 Mb<br><br> Band Structure Calculation<br> Davidson diagonalization with overlap<br><br> ethr = 1.25E-10, avg # of iterations = 11.6<br>
<br> total cpu time spent up to now is 1.7 secs<br><br> End of band structure calculation<br><br> k = 0.1250 0.1250 0.1250 band energies (ev):<br><br> -5.6039 4.6468 5.9568 5.9568<br><br>
k = 1.1250 0.1250 0.1250 band energies (ev):<br><br> -2.4615 -0.5936 2.7226 3.5069<br><br> k = 0.1250 0.1250 0.3750 band energies (ev):<br><br> -5.0584 3.0175 4.9012 4.9910<br><br>
k = 1.1250 0.1250 0.3750 band energies (ev):<br><br> -2.2719 -0.7033 2.0784 3.2106<br><br> k = 0.1250 0.1250 0.6250 band energies (ev):<br><br> -3.9883 1.3106 3.5165 3.9919<br><br>
k = 1.1250 0.1250 0.6250 band energies (ev):<br><br> -2.2719 -0.7033 2.0784 3.2106<br><br> k = 0.1250 0.1250 0.8750 band energies (ev):<br><br> -2.4615 -0.5936 2.7226 3.5069<br><br>
k = 1.1250 0.1250 0.8750 band energies (ev):<br><br> -2.4615 -0.5936 2.7226 3.5069<br><br> k = 0.1250 0.3750 0.3750 band energies (ev):<br><br> -4.5395 1.5909 3.8905 5.4637<br><br>
k = 1.1250 0.3750 0.3750 band energies (ev):<br><br> -2.8220 -0.4390 2.1614 4.3230<br><br> k = 0.1250 0.3750 0.6250 band energies (ev):<br><br> -3.5490 0.3751 2.8565 4.2745<br><br>
k = 1.1250 0.3750 0.6250 band energies (ev):<br><br> -3.5490 0.3751 2.8565 4.2745<br><br> k = 0.1250 0.3750 0.8750 band energies (ev):<br><br> -2.2719 -0.7033 2.0784 3.2106<br><br>
k = 1.1250 0.3750 0.8750 band energies (ev):<br><br> -3.9883 1.3106 3.5165 3.9919<br><br> k = 0.1250 0.6250 0.6250 band energies (ev):<br><br> -2.8220 -0.4390 2.1614 4.3230<br><br>
k = 1.1250 0.6250 0.6250 band energies (ev):<br><br> -4.5395 1.5909 3.8905 5.4637<br><br> k = 0.3750 0.3750 0.3750 band energies (ev):<br><br> -4.0849 0.2304 5.1432 5.1432<br><br>
k = 1.3750 0.3750 0.3750 band energies (ev):<br><br> -3.3346 -0.5842 3.9340 4.6556<br><br> k = 0.3750 0.3750 0.6250 band energies (ev):<br><br> -3.3346 -0.5842 3.9340 4.6556<br><br>
k = 1.3750 0.3750 0.6250 band energies (ev):<br><br> -3.3346 -0.5842 3.9340 4.6556<br><br> k = 0.3750 0.1250 0.1250 band energies (ev):<br><br> -5.0584 3.0175 4.9012 4.9910<br><br>
k = 1.3750 0.1250 0.1250 band energies (ev):<br><br> -3.9883 1.3106 3.5165 3.9919<br><br> k = 0.6250 0.1250 0.1250 band energies (ev):<br><br> -3.9883 1.3106 3.5165 3.9919<br><br>
k = 1.6250 0.1250 0.1250 band energies (ev):<br><br> -5.0584 3.0175 4.9012 4.9910<br><br> k = 0.8750 0.1250 0.1250 band energies (ev):<br><br> -2.4615 -0.5936 2.7226 3.5069<br><br>
k = 1.8750 0.1250 0.1250 band energies (ev):<br><br> -5.6039 4.6468 5.9568 5.9568<br><br> k = 0.3750 0.3750 0.1250 band energies (ev):<br><br> -4.5395 1.5909 3.8905 5.4637<br><br>
k = 1.3750 0.3750 0.1250 band energies (ev):<br><br> -3.5490 0.3751 2.8565 4.2745<br><br> k = 0.3750 0.6250 0.1250 band energies (ev):<br><br> -3.5490 0.3751 2.8565 4.2745<br><br>
k = 1.3750 0.6250 0.1250 band energies (ev):<br><br> -2.8220 -0.4390 2.1614 4.3230<br><br> k = 0.6250 0.1250 0.3750 band energies (ev):<br><br> -3.5490 0.3751 2.8565 4.2745<br><br>
k = 1.6250 0.1250 0.3750 band energies (ev):<br><br> -4.5395 1.5909 3.8905 5.4637<br><br> k = 0.3750 0.8750 0.1250 band energies (ev):<br><br> -2.2719 -0.7033 2.0784 3.2106<br><br>
k = 1.3750 0.8750 0.1250 band energies (ev):<br><br> -2.2719 -0.7033 2.0784 3.2106<br><br> k = 0.8750 0.1250 0.3750 band energies (ev):<br><br> -2.2719 -0.7033 2.0784 3.2106<br><br>
k = 1.8750 0.1250 0.3750 band energies (ev):<br><br> -5.0584 3.0175 4.9012 4.9910<br><br> k = 0.6250 0.6250 0.1250 band energies (ev):<br><br> -2.8220 -0.4390 2.1614 4.3230<br><br>
k = 1.6250 0.6250 0.1250 band energies (ev):<br><br> -3.5490 0.3751 2.8565 4.2745<br><br> k = 0.6250 0.3750 0.3750 band energies (ev):<br><br> -3.3346 -0.5842 3.9340 4.6556<br><br>
k = 1.6250 0.3750 0.3750 band energies (ev):<br><br> -4.0849 0.2304 5.1432 5.1432<br><br> Writing output data file si.save<br><br> <br>
<br> bravais-lattice index = 2<br> lattice parameter (alat) = 10.2000 a.u.<br> unit-cell volume = 265.3020 (a.u.)^3<br> number of atoms/cell = 2<br> number of atomic types = 1<br>
kinetic-energy cut-off = 18.0000 Ry<br> charge density cut-off = 72.0000 Ry<br> convergence threshold = 1.0E-14<br> beta = 0.7000<br> number of iterations used = 4<br>
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<br> EXX-fraction = 0.00<br><br><br> celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000<br> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000<br>
<br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( -0.5000 0.0000 0.5000 ) <br> a(2) = ( 0.0000 0.5000 0.5000 ) <br> a(3) = ( -0.5000 0.5000 0.0000 ) <br>
<br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( -1.0000 -1.0000 1.0000 ) <br> b(2) = ( 1.0000 1.0000 1.0000 ) <br> b(3) = ( -1.0000 1.0000 -1.0000 ) <br>
<br><br> Atoms inside the unit cell: <br><br> Cartesian axes<br><br> site n. atom mass positions (alat units)<br> 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )<br>
2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 )<br><br> Computing dynamical matrix for <br> q = ( 1.0000000 0.0000000 0.0000000 )<br> <br> 17 Sym.Ops. (with q -> -q+G )<br>
<br><br> G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)<br> number of k points= 40<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000<br> k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000<br> k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000<br> k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000<br> k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000<br>
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000<br> k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000<br> k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000<br>
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000<br> k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000<br> k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000<br>
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000<br> k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000<br> k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000<br>
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000<br> k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000<br> k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000<br>
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000<br> k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000<br> k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000<br> k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000<br> k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000<br> k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000<br> k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000<br>
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000<br> k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000<br> k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000<br> k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000<br> k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000<br>
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000<br> k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000<br> k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000<br>
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000<br> k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000<br> k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000<br>
<br> PseudoPot. # 1 for Si read from file:<br> /home/bramha/espresso/pseudo/Si.pz-vbc.UPF<br> MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78<br> Pseudo is Norm-conserving, Zval = 4.0<br> Generated by new atomic code, or converted to UPF format<br>
Using radial grid of 431 points, 2 beta functions with: <br> l(1) = 0<br> l(2) = 1<br><br><br> Atomic displacements:<br> There are 3 irreducible representations<br><br> Representation 1 2 modes - To be done<br>
<br> Representation 2 2 modes - To be done<br><br> Representation 3 2 modes - To be done<br><br><br><br> Alpha used in Ewald sum = 0.7000<br> PHONON : 2.32s CPU 2.43s WALL<br>
<br><br><br> Representation # 1 modes # 1 2<br><br> Self-consistent Calculation<br><br><div class="gmail_quote">On Fri, Jan 4, 2013 at 11:09 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im"><br>
On Dec 31, 2012, at 15:39 , Bramha Pandey wrote:<br>
<br>
> Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735).<br>
<br>
</div>funny: the latest revision is 9400 or so, are you 300 revisions ahead?<br>
<div class="im"><br>
> Please Show me the ray of hope to tackle with this problem<br>
<br>
</div>not sure it is a ray of hope or not, but it works for me.<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br>