Sorry, I was incorrect regarding ph.x and epsil=.false. combination! I used your input files and everything has gone well on my notebook, including electric field corrections, even epsil=.false.
Bests, Eyvaz. --- On Thu, 6/18/09, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] phonon dispersion calculation abruptly stops > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Thursday, June 18, 2009, 12:35 AM > > 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 > > > > > ? ? ? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
