[Pw_forum] Reg: error in phonon calculations

[Peram sreenivasa reddy]

Dear users and developers,

       In my phonon calculations i am doing with 4 4 4 q points. It is
creating 8 dynamical matrices as shown below.

Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3)
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000


For q = (   0.5000000   0.0000000   0.5000000 ) matrices the CRASH file  is
showing as below



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         3
     from broyden : error #         3
     factorization
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

After this, the calculations are stopped.

 My input file is like below

cat > $NAME.scf.fit.in << EOF
&control
calculation = 'scf',
prefix = 'X
outdir = './tmp/'
pseudo_dir = '/home/pseudo/'
/
&system
ibrav = 2,
celldm(1) = 11.62368,
nat = 4,
ntyp = 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
ecutwfc =40,
degauss = 0.08,
ecutrho =400.0,
la2F = .true.,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7,
conv_thr =  1.0d-8
/

K_POINTS (automatic)
8 8 8 0 0 0
EOF
mpirun -np 4  $PW_COMMAND < $NAME.scf.fit.in > $NAME.scf.fit.out

cat > $NAME.scf.in << EOF
&control
calculation = 'scf',
prefix = '$NAME'
outdir = './tmp/'
pseudo_dir = '/home/pseudo/'
/
&system
ibrav = 2,
celldm(1) = 11.62368,
nat = 4,
ntyp = 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
ecutwfc = 40,
degauss = 0.08,
ecutrho =400.0,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7,
conv_thr =  1.0d-8
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (alat)

K_POINTS (automatic)
4 4 4 0 0 0
EOF
mpirun -np 4  $PW_COMMAND < $NAME.scf.in > $NAME.scf.out


#phonons at Gamma
cat > $NAME.ph.in << EOF
Electron-phonon coefficient for X
 &inputph
  tr2_ph=1.0d-16,
  prefix='$NAME',
  fildvscf='X',
  amass(1)=xxx,
  amass(2)=xxxx,
  amass(3)=xxxx,
  outdir='./tmp/',
  fildyn='$NAME.dyn',
  alpha_mix(1)=0.1,
  elph =.true.,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
/
EOF
mpirun -np 4  $PH_COMMAND < $NAME.ph.in > $NAME.ph.out



This is happening for this dynamical matrix only. Can i know what is the
reason? and how to resolve it?.


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