[Pw_forum] QHA CODE COMPILATION
bhabya sahoo
bdslipun at gmail.com
Mon Oct 17 15:24:47 CEST 2011
I HAVE INSTALLED IFORT
BUT WHEN I RUN THE EXAMPLE
THE WRRORS COME LIKE THIS
****** 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 ca.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
forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin
Image PC Routine Line Source
Partial_phonon_DO 08097123 Unknown Unknown Unknown
Partial_phonon_DO 08095E40 Unknown Unknown Unknown
Partial_phonon_DO 08069D6E Unknown Unknown Unknown
Partial_phonon_DO 0804AA7C Unknown Unknown Unknown
Partial_phonon_DO 0804A37A Unknown Unknown Unknown
Partial_phonon_DO 0805AC79 Unknown Unknown Unknown
Partial_phonon_DO 08058FE4 Unknown Unknown Unknown
Partial_phonon_DO 080483CE Unknown Unknown Unknown
Partial_phonon_DO 080482D4 Unknown Unknown Unknown
Partial_phonon_DO 080A4F8F Unknown Unknown Unknown
Partial_phonon_DO 080481C1 Unknown Unknown Unknown
./run_Phonon_DOS.sh: line 204: frequency: No such file or directory
forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin
Image PC Routine Line Source
atom_info.x 08095213 Unknown Unknown Unknown
atom_info.x 08093F30 Unknown Unknown Unknown
atom_info.x 08067E5E Unknown Unknown Unknown
atom_info.x 0804A8DC Unknown Unknown Unknown
atom_info.x 0804A1DA Unknown Unknown Unknown
atom_info.x 0805AAD9 Unknown Unknown Unknown
atom_info.x 08058E44 Unknown Unknown Unknown
atom_info.x 0804836D Unknown Unknown Unknown
atom_info.x 080482D4 Unknown Unknown Unknown
atom_info.x 080A317F Unknown Unknown Unknown
atom_info.x 080481C1 Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 9, file
/home/bds/bhabya/espresso-4.3/QHA/Examples/AlAs/projected.DOS
Image PC Routine Line Source
Atom_projected_pr 08094463 Unknown Unknown Unknown
Atom_projected_pr 08093180 Unknown Unknown Unknown
Atom_projected_pr 08065BBE Unknown Unknown Unknown
Atom_projected_pr 0804C99C Unknown Unknown Unknown
Atom_projected_pr 0804C29A Unknown Unknown Unknown
Atom_projected_pr 08058992 Unknown Unknown Unknown
Atom_projected_pr 0804846C Unknown Unknown Unknown
Atom_projected_pr 080482D4 Unknown Unknown Unknown
Atom_projected_pr 080A22CF Unknown Unknown Unknown
Atom_projected_pr 080481C1 Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line Source
Mean_square_displ 0809AEA3 Unknown Unknown Unknown
Mean_square_displ 08099BC0 Unknown Unknown Unknown
Mean_square_displ 0806D00E Unknown Unknown Unknown
Mean_square_displ 0804B66C Unknown Unknown Unknown
Mean_square_displ 0804AF6A Unknown Unknown Unknown
Mean_square_displ 0805A7D2 Unknown Unknown Unknown
Mean_square_displ 08048432 Unknown Unknown Unknown
Mean_square_displ 080482D4 Unknown Unknown Unknown
Mean_square_displ 080A8D0F Unknown Unknown Unknown
Mean_square_displ 080481C1 Unknown Unknown Unknown
mv: cannot stat `Displacements': No such file or directory
forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin
Image PC Routine Line Source
atom_info.x 08095213 Unknown Unknown Unknown
atom_info.x 08093F30 Unknown Unknown Unknown
atom_info.x 08067E5E Unknown Unknown Unknown
atom_info.x 0804A8DC Unknown Unknown Unknown
atom_info.x 0804A1DA Unknown Unknown Unknown
atom_info.x 0805AAD9 Unknown Unknown Unknown
atom_info.x 08058E44 Unknown Unknown Unknown
atom_info.x 0804836D Unknown Unknown Unknown
atom_info.x 080482D4 Unknown Unknown Unknown
atom_info.x 080A317F Unknown Unknown Unknown
atom_info.x 080481C1 Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 9, file
/home/bds/bhabya/espresso-4.3/QHA/Examples/AlAs/projected.DOS
Image PC Routine Line Source
Atom_projected_pr 08094463 Unknown Unknown Unknown
Atom_projected_pr 08093180 Unknown Unknown Unknown
Atom_projected_pr 08065BBE Unknown Unknown Unknown
Atom_projected_pr 0804C99C Unknown Unknown Unknown
Atom_projected_pr 0804C29A Unknown Unknown Unknown
Atom_projected_pr 08058992 Unknown Unknown Unknown
Atom_projected_pr 0804846C Unknown Unknown Unknown
Atom_projected_pr 080482D4 Unknown Unknown Unknown
Atom_projected_pr 080A22CF Unknown Unknown Unknown
Atom_projected_pr 080481C1 Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line Source
Mean_square_displ 0809AEA3 Unknown Unknown Unknown
Mean_square_displ 08099BC0 Unknown Unknown Unknown
Mean_square_displ 0806D00E Unknown Unknown Unknown
Mean_square_displ 0804B66C Unknown Unknown Unknown
Mean_square_displ 0804AF6A Unknown Unknown Unknown
Mean_square_displ 0805A7D2 Unknown Unknown Unknown
Mean_square_displ 08048432 Unknown Unknown Unknown
Mean_square_displ 080482D4 Unknown Unknown Unknown
Mean_square_displ 080A8D0F Unknown Unknown Unknown
Mean_square_displ 080481C1 Unknown Unknown Unknown
mv: cannot stat `Displacements': No such file or directory
forrtl: severe (24): end-of-file during read, unit 10, file
/home/bds/bhabya/espresso-4.3/QHA/Examples/AlAs/PHDOS.out
Image PC Routine Line Source
Debye.x 0809E903 Unknown Unknown Unknown
Debye.x 0809D620 Unknown Unknown Unknown
Debye.x 08069A8E Unknown Unknown Unknown
Debye.x 0804C20C Unknown Unknown Unknown
Debye.x 0804BB0A Unknown Unknown Unknown
Debye.x 0805B372 Unknown Unknown Unknown
Debye.x 080485B3 Unknown Unknown Unknown
Debye.x 080482D4 Unknown Unknown Unknown
Debye.x 080AC86F Unknown Unknown Unknown
Debye.x 080481C1 Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 1, file
/home/bds/bhabya/espresso-4.3/QHA/Examples/AlAs/PHDOS.out
Image PC Routine Line Source
F_QHA.x 0809DB23 Unknown Unknown Unknown
F_QHA.x 0809C840 Unknown Unknown Unknown
F_QHA.x 0806E7EE Unknown Unknown Unknown
F_QHA.x 0804BC5C Unknown Unknown Unknown
F_QHA.x 0804B55A Unknown Unknown Unknown
F_QHA.x 0805ADC2 Unknown Unknown Unknown
F_QHA.x 080484E0 Unknown Unknown Unknown
F_QHA.x 080482D4 Unknown Unknown Unknown
F_QHA.x 080ABA8F Unknown Unknown Unknown
F_QHA.x 080481C1 Unknown Unknown Unknown
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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