Dear All,
I am getting following error during Raman spectroscopy calculation in
QE-6.4.1,
forrtl: severe (24): end-of-file during read, unit 40, file
/home2/soumya/qe-6.3/TEST/122/Ba22_prim/raman/RAMAN/./122.a2Fsave
Error occurs when I use electron_phonon = 'interpolated' but
completed successfully when electron_phonon = 'simple'. "122.a2Fsave"
file is also empty. Kindly point out my mistake? Input file is,
Normal modes for Ba22
&inputph
tr2_ph=1.0d-14, !Threshold for self-consistency
prefix='122',
verbosity="high"
outdir='./'
amass(1)=137.327, !Atomic mass [amu] of each atomic type
amass(2)=55.845,
amass(3)=74.921,
fildvscf = 'dvscf',
electron_phonon = 'interpolated' !method of calculation
el_ph_sigma = 0.02, !spacing between double-delta
smearing values
el_ph_nsigma = 10 !number of double-delta smearing
values
epsil=.false., !must be false for metallic system
!lraman=.true. !If .true. calculate non-resonant Raman
coefficients
trans=.true., !If .true. the phonons are computed.
asr=.true. !Apply Acoustic Sum Rule to dynamical matrix
fildyn='dmat-raman.Ba22' !File where the dynamical matrix is written
/
0.0 0.0 0.0 !list of q-points
with many thanks and best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: [email protected], [email protected]
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