[Pw_forum] compilation in QHA
bhabya sahoo
bdslipun at gmail.com
Wed Oct 12 12:25:54 CEST 2011
gfortran -O3 -c tetra.f
gfortran -O3 -c k_brillouin.f
gfortran -O3 -c generate_tetra.f
gfortran -O3 -c det3.f
gfortran -O3 -c det4.f
gfortran -static -o tetra.x tetra.o k_brillouin.o generate_tetra.o det3.o
det4.o
gfortran -O3 -c phonon_dos.f
gfortran -O3 -c Tetrahedra.f
gfortran -O3 -c Integration.f
Integration.f:111.72:
* 13X,"g_y",13X,"g_z")')
1
Warning: Extension: Tab character in format at (1)
gfortran -static phonon_dos.o k_brillouin.o generate_tetra.o det3.o det4.o
Tetrahedra.o Integration.o -o phonon_dos.x
gfortran -O3 -c Debye.f90
Debye.f90:144.8:
do T = T_low_start, T_low, T_low_delta
1
Warning: Deleted feature: Loop variable at (1) must be integer
Debye.f90:144.11:
do T = T_low_start, T_low, T_low_delta
1
Warning: Deleted feature: Start expression in DO loop at (1) must be integer
Debye.f90:144.24:
do T = T_low_start, T_low, T_low_delta
1
Warning: Deleted feature: End expression in DO loop at (1) must be integer
Debye.f90:144.31:
do T = T_low_start, T_low, T_low_delta
1
Warning: Deleted feature: Step expression in DO loop at (1) must be integer
Debye.f90:177.4:
do T = T_low+5, T_high, T_high_delta
1
Warning: Deleted feature: Loop variable at (1) must be integer
Debye.f90:177.7:
do T = T_low+5, T_high, T_high_delta
1
Warning: Deleted feature: Start expression in DO loop at (1) must be integer
Debye.f90:177.16:
do T = T_low+5, T_high, T_high_delta
1
Warning: Deleted feature: End expression in DO loop at (1) must be integer
Debye.f90:177.24:
do T = T_low+5, T_high, T_high_delta
1
Warning: Deleted feature: Step expression in DO loop at (1) must be integer
gfortran -O3 -c Debye_T.f
gfortran -O3 -c debye3.f
gfortran -O3 -c cheval.f
gfortran -O3 -c d1mach.f
gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o
gfortran -FR -c Mean_square_displacement.f90
Mean_square_displacement.f90:162.7:
do T=T_start,T_end,T_delta
1
Warning: Deleted feature: Loop variable at (1) must be integer
gfortran -static -o Mean_square_displacement.x Mean_square_displacement.o
gfortran -FR -c Atom_projected_properties.f90
Atom_projected_properties.f90:180.7:
do T=T_start, T_end, T_delta
1
Warning: Deleted feature: Loop variable at (1) must be integer
Atom_projected_properties.f90:180.9:
do T=T_start, T_end, T_delta
1
Warning: Deleted feature: Start expression in DO loop at (1) must be integer
Atom_projected_properties.f90:180.17:
do T=T_start, T_end, T_delta
1
Warning: Deleted feature: End expression in DO loop at (1) must be integer
Atom_projected_properties.f90:180.24:
do T=T_start, T_end, T_delta
1
Warning: Deleted feature: Step expression in DO loop at (1) must be integer
gfortran -static -o Atom_projected_properties.x Atom_projected_properties.o
gfortran -FR -c F_QHA.f90
F_QHA.f90:134.7:
do T=T_start,T_end,T_delta
1
Warning: Deleted feature: Loop variable at (1) must be integer
gfortran -static -o F_QHA.x F_QHA.o
gfortran -FR -c Ghost_DOS.f90
gfortran -static -o Ghost_DOS.x Ghost_DOS.o
gfortran -FR -c Partial_phonon_DOS.f90
gfortran -static -o Partial_phonon_DOS.x Partial_phonon_DOS.o
gfortran -FR -c atom_info.f90
gfortran -static -o atom_info.x atom_info.o
ln: creating symbolic link `tetra.x': File exists
ln: creating symbolic link `phonon_dos.x': File exists
ln: creating symbolic link `Debye.x': File exists
ln: creating symbolic link `Atom_projected_properties.x': File exists
ln: creating symbolic link `F_QHA.x': File exists
ln: creating symbolic link `Ghost_DOS.x': File exists
ln: creating symbolic link `Partial_phonon_DOS.x': File exists
ln: creating symbolic link `Mean_square_displacement.x': File exists
ln: creating symbolic link `atom_info.x': File exists
when i want to confuger QHA code warning comes with gfortran compiler
i have no ifort so how i shall remove thoes warnings
is it ok because example files are not running
the error looks like this
./run_Phonon_DOS.sh
****** input tetrahedra for BZ-integration ******
6 3 12
0.000000 0.000000 0.000000
0.750000 0.750000 0.000000
1.000000 0.500000 0.000000
0.500000 0.500000 0.500000
1.000000 0.000000 0.000000
1.000000 0.250000 0.250000
****** input tetrahedra for BZ-integration ******
********************** generate_tetra *********************
NT0= 3 NTETMX= 1728
0.0000 0.7500 1.0000 0.5000
0.0000 0.7500 0.5000 0.5000
0.0000 0.0000 0.0000 0.5000
1.0000 1.0000 1.0000 1.0000
volume of tetrahedron = 0.03125
0.0000 1.0000 1.0000 1.0000
0.0000 0.5000 0.0000 0.2500
0.0000 0.0000 0.0000 0.2500
1.0000 1.0000 1.0000 1.0000
volume of tetrahedron = 0.02083
0.0000 1.0000 0.5000 1.0000
0.0000 0.5000 0.5000 0.2500
0.0000 0.0000 0.5000 0.2500
1.0000 1.0000 1.0000 1.0000
volume of tetrahedron = 0.03125
total volume of BZ is = 0.0833 omg48= 24.0000
****************** end of generate_tetra ******************
Recalculating omega(q) from C(R)
Cannot match namelist object name alas444.fc
STOP 2
head: cannot open `frequency' for reading: No such file or directory
head: cannot open `frequency' for reading: No such file or directory
(standard_in) 1: syntax error
At line 27 of file Partial_phonon_DOS.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 1 in list input
./run_Phonon_DOS.sh: line 204: frequency: No such file or directory
At line 6 of file atom_info.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 1 in list input
At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: End of file
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 6 of file atom_info.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 1 in list input
At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: End of file
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 75 of file Debye.f90 (unit = 10, file = 'PHDOS.out')
Fortran runtime error: End of file
At line 92 of file F_QHA.f90 (unit = 1, file = 'PHDOS.out')
Fortran runtime error: End of file
Phonon DOS and Quasiharmonic calculations have finished.
Now you can analyse these data using Gnuplot or xmgrace
Enjoy!
b d sahoo barc
mumbai
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