[Pw_forum] error: npert > max_irr_dim

[Aritz Leonardo]

Hello:

This is the job that crashes. From a list of Q vectors
q=0.30,0.211695,0.0 gives the mentioned error

I am running the job in a parallel cluster of OPTERONs with portlan 6.0
compiler.

I repeat that the same calculation with E=32 ended ok!

Thanks a lot. 



E=35.0
ca=6.5
a=4.65

# %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%5

for PARAM in `cat qELPH1`;
do
  QX="`echo $PARAM | awk -F: '{print $1}'`";
  QY="`echo $PARAM | awk -F: '{print $2}'`";
  QZ="`echo $PARAM | awk -F: '{print $3}'`";

  echo "$QX , $QY , $QZ ,$a";


#
# self-consistent calculation
#
cat > $a.scf.in << EOF
 &control
    calculation='scf',
    title='C MONOLAYER surface phonons'
    restart_mode='from_scratch',
    prefix='C',
    pseudo_dir = './',
    outdir='$TMP_DIR/',
    tprnfor = .true.
    tstress = .true.
 /
 &system
       ibrav=4,celldm(1)=$a celldm(3)=$ca,nat=2,ntyp= 1,
    ecutwfc=$E,occupations='smearing',
    smearing='m-p',degauss=0.0075
 /
 &electrons
    conv_thr = 1.0d-8
    mixing_beta= 0.5
 /
ATOMIC_SPECIES
 C 12.01  C.pz-vbc.UPF
ATOMIC_POSITIONS
C  0.0000   0.00000000  0.000
C  0.0000   0.577350269  0.000
K_POINTS {automatic}
20 20 1   1 1 0
EOF

#
# non self-consistent calculation
#

cat > $a.nscf.in << EOF
 &control
    calculation='phonon'
    restart_mode='from_scratch',
    pseudo_dir = './',
    outdir='$TMP_DIR/',
    prefix='C'
 /
 &system
   ibrav=4,celldm(1)=$a, celldm(3)=$ca,nat=2,ntyp=1,
    ecutwfc=$E,occupations='smearing',
    smearing='m-p',degauss=0.0075
 /
 &electrons
   conv_thr = 1.0d-8
   mixing_beta = 0.5
 /
 &phonon
    xqq(1)=$QX, xqq(2)=$QY, xqq(3)=$QZ
 /
ATOMIC_SPECIES
 C 12.01  C.pz-vbc.UPF
ATOMIC_POSITIONS
C  0.0000   0.000000000  0.000
C  0.0000   0.577350269  0.000
K_POINTS {automatic}
20 20 1   1 1 0
EOF

#
# phonon calculation
#

cat > $a.ph.in << EOF
ESTA LINEA ES NECESARIA
 &inputph
  alpha_mix(1)=0.2
  tr2_ph=1.0d-13,
  prefix='C',
  amass(1)=12.01,
  outdir='$TMP_DIR/'
  fildyn='C.dyn'
  fildvscf='Cdv'
 /
$QX $QY $QZ
EOF