Dear QE users

I am trying to do phonon calculation for U3O8, it has orthorhombic structure 
with 11 atoms per unit cell. But it creates only matdyn0 and matdyn1 file and 
it stops the job after taking many days at the same stage. But I do not get any 
clue for any mistake to correct this. I have attached the error file here. If 
anyone have Idea about  this please let me know. My inputs are copied below. I 
appreciate your help very much.


ph.in

....................................................

    scf
    &INPUTPH
        prefix = 'U3O8-Lattice-dyn',
        outdir = '/gs/scratch/U3O8/phonon/tmp',
        ldisp = .true.,
        fildrho = 'fildrho',
        fildvscf = 'fildvscf',
        nq1 = 6 , nq2 = 6 , nq3 = 6
     /


pw.in

........................

&CONTROL
    calculation = 'scf',
    wfcdir = 'tmp',
    pseudo_dir = '/gs/scratch/pp',
    prefix = 'U3O8-Lattice-dyn',
    tstress = .true.,
    outdir = '/gs/scratch/U3O8/phonon/tmp',
  /
 &SYSTEM
    nat = 11,
    ntyp = 2,
    ibrav = 0,
    ecutwfc = 80,
    nbnd =48,
    nspin =1,
  /
 &ELECTRONS
    conv_thr = 1e-10,
 /
 &IONS
 /
&CELL
/
ATOMIC_SPECIES
    U 238.0289 U.pz-n-nc.UPF
    O 15.9994  O.pz-nc.UPF
ATOMIC_POSITIONS crystal
U       -0.003601884   0.367131872   0.000000358
U       -0.319121845  -0.319053729  -0.000000104
U        0.367066063  -0.003531449  -0.000000136
O        0.017496960   0.718550882   0.000010671
O       -0.654635537  -0.353990652  -0.000011109
O       -0.016947961   0.380736260   0.500000352
O       -0.815991747  -0.815923942   0.000000608
O       -0.319477607  -0.319411742   0.499999870
O        0.645940583   0.345433935  -0.000010944
O        0.718482880   0.017563650   0.000010562
O        0.380690096  -0.016860084   0.499999872
CELL_PARAMETERS angstrom
   -5.7941273  -3.4896033  -0.0003693
    5.7941458  -3.4896491  -0.0000432
    0.0000001   0.0000487   4.2063590
K_POINTS automatic
  6 6 10   0 0 0



q2r.in

..................................................................

&INPUT
        fildyn='matdyn',
        zasr='crystal',
        flfrc=' espresso.ifc2'
    /




Thank you

Jaya


Attachment: QE.e65640603
Description: QE.e65640603

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