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 >
