[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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