[Pw_forum] equivalent atomic symbols are not found
David Grifith
david.grifith at gmail.com
Sat Dec 14 18:57:14 CET 2013
Dear QE users
at the final steps of calculating Gibbs energy I get an error that you
can see in the following:
STOP equivalent atomic symbols are not found
At line 59 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: Bad integer for item 1 in list input
At line 66 of file Mean_square_displacement.f90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
mv: cannot stat ‘Displacements’: No such file or directory
STOP equivalent atomic symbols are not found
At line 59 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: Bad integer for item 1 in list input
At line 66 of file Mean_square_displacement.f90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
mv: cannot stat ‘Displacements’: No such file or directory
STOP equivalent atomic symbols are not found
At line 59 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: Bad integer for item 1 in list input
At line 66 of file Mean_square_displacement.f90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
mv: cannot stat ‘Displacements’: No such file or directory
At line 59 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: Bad integer for item 1 in list input
At line 72 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.H4')
Fortran runtime error: Bad integer for item 1 in list input
mv: cannot stat ‘Displacements’: No such file or directory
At line 59 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: Bad integer for item 1 in list input
At line 72 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.C5')
Fortran runtime error: Bad integer for item 1 in list input
mv: cannot stat ‘Displacements’: No such file or directory
ndiv from file === 4505
my case is a methane molecule:
/
&system
ibrav= 1,
celldm(1) =15.0,
nat=5,
ntyp= 2,
ecutwfc =25.0,
ecutrho =300.0,
/
ATOMIC_SPECIES
H 1.0 H.pz-kjpaw.UPF
C 12.0 C.pz-kjpaw.UPF
ATOMIC_POSITIONS
H 0.080728893 0.080728893 0.080728893
H -0.080728893 -0.080728893 0.080728893
H 0.080728893 -0.080728893 -0.080728893
H -0.080728893 0.080728893 -0.080728893
C 0.000000000 0.000000000 0.000000000
K_POINTS {automatic}
1 1 1 0 0 0
the forces have already been computed using ph.x and q2r.x codes:
&inputph
tr2_ph=4.0d-14,
prefix='ch4',
outdir='./tmp/',
amass(1)=1.d0,
amass(2)=12.d0,
nq1=2, nq2=2, nq3=2
ldisp=.true. ,
fildyn='ch4.dyn',
/
0.0 0.0 0.0
and
&input
fildyn='ch4.dyn', zasr='simple', flfrc='ch4.fc'
/
and finally I have used a script very similar to example QHA/AlAs:
##############################################################################
# Optional parameters, any information specific for the system studied
#
SysInfo='ch4'
# Mandatory parameters
# Specify SystemName and Force Constants matrix
Sysname='ch4'
FC_file='ch4.fc'
#
# Specify lattice type (used to create ttrinp file). It should be the
same as in scf.in file
# Specify atoms in the unit cell as they specified in scf.in file
# Specify atomic masses for these atoms in the same order as in scf.in
# Specify the frequency step (delta_e) as well, but 0.75 is a good choice
ibrav=1
atoms="H1 H2 H3 H4 C5"
mass="1.0 1.0 1.0 1.0 12.0 "
delta_e=0.75
# Edit ONLY amass parameters
# Please do not change flfrq='frequency' line
# leave asr (acoustic sum rule) and flfrc lines
cat >matdyn.init <<EOF
&input
amass(1)=1.0,
amass(2)=12.0,
asr='crystal',
flfrc='$FC_file',
flfrq='frequency'
/
EOF
#
# In most cases there is no need to edit files listed below, but if you like ...
#
# Temperature range for thermodynamic properties
# T_start, T_end, T_step for QHA calculations
cat > Temperature <<EOF
5 500 5
EOF
# Debye Temperature calculations
# Phonon DOS filename (total phonon DOS, not projected), leave it as PHDOS.out
# accuracy (limited 1.d-5, more accuracy is not required )
# Low_temp_start, Low_Temp_end, and Low_Temp_step for LT limit, up to 15-30K
# Hihg temperature and T_step for HT limit
cat >T_Debye.in <<EOF
PHDOS.out
0.0001
3 15 3
500 10
EOF
should I use another way to present equivalent atoms to the codes ?
I appreciate any comment in advance.
--
Sincerely Yours
David G.
JCU
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