[Pw_forum] Crash when running pw.x for relaxing a structure

[Huiqun Zhou]

Dear list-users,

I'm doing structural optimization for chromite with calcium ferrite 
structure
while changing b/a and c/a at fixed volume. But for every run with different
pair of b/a and c/a, I alway got following error ater 3-5 rounds of SCF
calculations:

......
     Writing output data file fecr2o4-cf-relax.save

     second order charge density extrapolation
rank 1 in job 170  woodcrest_32906   caused collective abort of all ranks
  exit status of rank 1: return code 220
.......

The job was running parallely on one compute node with 4 CPU cores
(Intel woodcrest).

Did I do anything wrong?


Huiqun Zhou


Below is the snippet of my input file:
====================================================
 &control
    calculation = 'relax',
    restart_mode = 'from_scratch',
    prefix = 'fecr2o4-cf-relax',
    tstress = .false.,
    tprnfor = .false.,
    pseudo_dir = '/home/geol/espresso-3.1.1/pseudo',
    outdir = '/home/geol/espresso-3.1.1/tmp'
    wf_collect = .true.
 /
 &system
    ibrav = 8, celldm(1) = 16.9225, celldm(2) = 0.3333, celldm(3) = 1.1065
    nat = 28, ntyp = 3,
    ecutwfc = 35.0, ecutrho = 240.0
    nspin = 2, degauss = 0.08
    occupations = 'smearing', smearing = 'gaussian'
    starting_magnetization(1) = 0.5
    starting_magnetization(2) = -0.5
    starting_magnetization(3) = 0.1
 /
 &electrons
    diagonalization = david
    mixing_mode = 'plain'
    mixing_beta = 0.1
    conv_thr = 1.0d-6
 /
 &ions
    ion_dynamics = 'bfgs'
    pot_extrapolation = 'second_order'
    wfc_extrapolation = 'second_order'
    upscale = 100
 /
ATOMIC_SPECIES
 Fe  55.847  Fe.pw91-sp-van_ak.UPF
 Cr  51.996  Cr.pw91-sp-van.UPF
 O   15.999   O.pw91-van_ak.UPF
ATOMIC_POSITIONS crystal
 Fe     0.75600  0.25000  0.65400
 Fe     0.74400  0.75000  0.15400
 Fe     0.25600  0.25000  0.84600
 Fe     0.24400  0.75000  0.34600
 Cr     0.43300  0.25000  0.61000
 Cr     0.06700  0.75000  0.11000
 Cr     0.43300  0.25000  0.61000
 Cr     0.06700  0.75000  0.11000
 Cr     0.93300  0.25000  0.89000
 Cr     0.56700  0.75000  0.39000
......
  O     0.47900  0.75000  0.21600
  O     0.41900  0.25000  0.42400
  O     0.08100  0.75000  0.92400
  O     0.91900  0.25000  0.07600
  O     0.58100  0.75000  0.57600
K_POINTS automatic
1 3 1 1 1 1
====================================================