[Pw_forum] equivalent atomic symbols are not found

[David Grifith]

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