Dear all,
I am trying to calculate phonon at Gamma for insulator material with 38 atoms
/cell. I have got this error message:
Program PHONON v.3.2.3 starts ... Today is 7Oct2008 at 19: 3:42
Ultrasoft (Vanderbilt) Pseudopotentials
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_readin : error # 1 reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I tried to figure out by checking several times, but it seems i am missing
something...
thanks a lot for any help.
Hania Djani-Ait Aissa
Centre for Development of Advanced Technologies,
Algiers, Algeria
here my input file:
# self-consistent calculationcat > bto.scf.in << EOF &control calculation =
'scf' restart_mode = 'from_scratch' pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/' / &system ibrav=7 celldm(1)=7.294,
celldm(3)=8.557, nat=19 ntyp=3 nbnd=84 ecutwfc=25.0
ecutrho=180.0, / &electrons conv_thr = 1e-6, mixing_beta=0.2,
/ATOMIC_SPECIES
Bi 208.98 083-Bi-ca-d-vgrp_ji.uspp.UPF Ti 47.867
Ti.pz-sp-van.UPF O 15.9994 O.pz-van_ak.UPF ATOMIC_POSITIONS Bi
0.00000000 0.00000000 0.561 Bi 0.00000000 0.00000000 7.994 Bi 0.00000000
0.00000000 1.812 Bi 0.00000000 0.00000000 6.744 Ti 0.00000000 0.00000000 3.208
Ti 0.00000000 0.00000000 5.347 Ti 0.00000000 0.00000000 4.2785 O 0.50000000
0.00000000 0.0000 O 0.00000000 0.50000000 0.0000 O 0.50000000 0.00000000
2.138 O 0.50000000 0.00000000 6.417 O 0.00000000 0.00000000 3.774 O
0.00000000 0.00000000 4.782 O 0.00000000 0.00000000 2.745 O 0.00000000
0.00000000 5.811 O 0.50000000 0.00000000 0.968 O 0.50000000 0.00000000 7.587
O 0.00000000 0.50000000 0.968 O 0.00000000 0.50000000 7.587 K_POINTS
{automatic} 5 5 5 1 1 1EOF$ECHO " running self-consistent calculation in
BTO...\c"$PW_COMMAND < bto.scf.in > bto.scf.out$ECHO " done"# phonon
calculation at Gammacat > bto.phG.in <<
EOF&inputphtr2_ph=1.0d-14,prefix='bto',epsil=.true.,amass(1)=208.98,amass(2)=47.86,amass(3)=15.99,outdir='$TMP_DIR/',fildyn='bto.dynG',/0.0
0.0 0.0EOF$ECHO " running the phonon calculation at Gamma...\c"$PH_COMMAND <
bto.phG.in > bto.phG.out$ECHO " done"
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