[Pw_forum] Errors during calculation of thermal properties using QHA
zafar rasheed
zafartariq2003 at yahoo.com
Wed Jan 25 12:34:58 CET 2012
Dear All I am working on ZnO(hcp structure). I want to calculate thermal properties using QHA.I am using fedora core 9 (gfortran version 4.3.0). for thermal properties following errors occures.
Would any body tell me how I can cover this problem
[zafar at localhost ZnO]$ ./Run_Me ****** input tetrahedra for BZ-integration ****** 6 3 12 0.000000 0.000000 0.000000 0.000000 0.577350 0.000000 -0.333330 0.577350 0.000000 0.000000 0.000000 0.803030 0.000000 0.577350 0.803030 -0.333330 0.577350 0.803030****** input tetrahedra for BZ-integration **************************** generate_tetra ********************* NT0= 3 NTETMX= 1728 0.0000 0.0000 -0.3333 -0.3333 0.0000 0.5774 0.5774 0.5774 0.0000 0.0000 0.0000 0.8030 1.0000 1.0000 1.0000 1.0000 volume of tetrahedron = 0.02576 0.0000 0.0000 0.0000 -0.3333 0.0000 0.0000 0.5774 0.5774 0.0000 0.8030 0.8030 0.8030 1.0000 1.0000 1.0000 1.0000 volume of tetrahedron = 0.02576 0.0000 0.0000 -0.3333 0.0000 0.0000 0.5774 0.5774 0.5774 0.0000 0.8030
0.8030 0.0000 1.0000 1.0000 1.0000 1.0000 volume of tetrahedron = 0.02576 total volume of BZ is = 0.0773 omg48= 25.8830****************** end of generate_tetra ****************** Recalculating omega(q) from C(R)STOP Partial_DOS finished natoms== 4 irec==== 168 0.75000000000000000 Zn Zn It seems you have imaginary frequences.\ Hopefully you know what you are doing nstep==== 734 112.0761 112.0767 136.8345 120.2794 129.5796 132.5383 123.3896 128.8859 131.0670 126.1556 126.1563 131.4016 123.0497 123.8439 148.2783 125.4183 128.9576 144.2191 126.6441 130.6791 142.6102 126.1474 131.6514 141.8672 127.5920 134.0565 139.4667 128.0304 136.7692 136.7699 116.8975 118.1902 151.5177 E_min= 0.0000000000000000 E_max= 530.33650000000000 nstep====
734****** input tetrahedra for BZ-integration ****** 6 3 12 0.000000 0.000000 0.000000 0.000000 0.577350 0.000000 -0.333330 0.577350 0.000000 0.000000 0.000000 0.803030 0.000000 0.577350 0.803030 -0.333330 0.577350 0.803030****** input tetrahedra for BZ-integration **************************** generate_tetra ********************* NT0= 3 NTETMX= 1728 0.0000 0.0000 -0.3333 -0.3333 0.0000 0.5774 0.5774 0.5774 0.0000 0.0000 0.0000 0.8030 1.0000 1.0000 1.0000 1.0000 volume of tetrahedron = 0.02576 0.0000 0.0000 0.0000 -0.3333 0.0000 0.0000 0.5774 0.5774 0.0000 0.8030 0.8030 0.8030 1.0000 1.0000 1.0000 1.0000 volume of tetrahedron = 0.02576 0.0000 0.0000 -0.3333 0.0000 0.0000 0.5774 0.5774 0.5774 0.0000 0.8030 0.8030 0.0000
1.0000 1.0000 1.0000 1.0000 volume of tetrahedron = 0.02576 total volume of BZ is = 0.0773 omg48= 25.8830****************** end of generate_tetra ****************** before integration: E_min= 0.0000000000000000 E_max= 530.33650000000000 Freq,Tot_DOS,DOS== 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 At line 107 of file Integration.f (unit = 32, file = '')Fortran runtime error: File already opened in another unit ndiv from file === 734 ndiv=== 1 norm_partial== 0.0000000000000000 ndiv from file === 734 ndiv=== 1 norm_partial== 0.0000000000000000 At line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')Fortran runtime error: End of fileAt line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.O')Fortran runtime error: End of filemv: cannot stat `Displacements': No such file or directoryAt line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')Fortran runtime error: End of fileAt line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.O')Fortran runtime error: End of filemv: cannot stat `Displacements': No such file or directory ndiv from file === 734 ndiv=== 0 0.00 0.00000000 0.00000000 0.00000000 0.00000000 100.00 0.00000000 0.00000000 0.00000000 0.00000000 200.00 0.00000000 0.00000000 0.00000000 0.00000000 300.00 0.00000000 0.00000000 0.00000000 0.00000000 400.00 0.00000000 0.00000000 0.00000000 0.00000000 500.00 0.00000000 0.00000000 0.00000000 0.00000000 600.00 0.00000000 0.00000000 0.00000000
0.00000000 700.00 0.00000000 0.00000000 0.00000000 0.00000000 800.00 0.00000000 0.00000000 0.00000000 0.00000000 900.00 0.00000000 0.00000000 0.00000000 0.00000000 1000.00 0.00000000 0.00000000 0.00000000 0.00000000 1100.00 0.00000000 0.00000000 0.00000000 0.00000000 1200.00 0.00000000 0.00000000 0.00000000 0.00000000 1300.00 0.00000000 0.00000000 0.00000000 0.00000000 1400.00 0.00000000 0.00000000 0.00000000 0.00000000 1500.00 0.00000000 0.00000000 0.00000000 0.00000000 1600.00 0.00000000 0.00000000 0.00000000 0.00000000 1700.00 0.00000000 0.00000000 0.00000000 0.00000000 1800.00 0.00000000 0.00000000 0.00000000 0.00000000 1900.00 0.00000000 0.00000000 0.00000000
0.00000000 2000.00 0.00000000 0.00000000 0.00000000 0.00000000 2100.00 0.00000000 0.00000000 0.00000000 0.00000000 2200.00 0.00000000 0.00000000 0.00000000 0.00000000 2300.00 0.00000000 0.00000000 0.00000000 0.00000000 2400.00 0.00000000 0.00000000 0.00000000 0.00000000 2500.00 0.00000000 0.00000000 0.00000000 0.00000000 2600.00 0.00000000 0.00000000 0.00000000 0.00000000 2700.00 0.00000000 0.00000000 0.00000000 0.00000000 2800.00 0.00000000 0.00000000 0.00000000 0.00000000 2900.00 0.00000000 0.00000000 0.00000000 0.00000000 3000.00 0.00000000 0.00000000 0.00000000 0.00000000Phonon DOS and Quasiharmonic calculations have finished.Now you can analyse these data using Gnuplot or xmgrace
Muhammad Zafar
PhD Scholar
Department of Physics
The Islamia University of Bahawalpur,Pakistan
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