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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/23b2d4f8/attachment.htm
