<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">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.<div><br></div><div>Would any body tell me how I can cover this problem <br><div><font face="arial" size="2">[zafar@localhost ZnO]$ ./Run_Me </font></div><div><font face="arial" size="2">****** input tetrahedra for BZ-integration ******</font></div><div><font face="arial" size="2"> 6 3 12</font></div><div><font face="arial" size="2"> 0.000000 0.000000 0.000000</font></div><div><font face="arial" size="2"> 0.000000 0.577350 0.000000</font></div><div><font face="arial" size="2"> -0.333330 0.577350 0.000000</font></div><div><font face="arial" size="2"> 0.000000 0.000000
0.803030</font></div><div><font face="arial" size="2"> 0.000000 0.577350 0.803030</font></div><div><font face="arial" size="2"> -0.333330 0.577350 0.803030</font></div><div><font face="arial" size="2">****** input tetrahedra for BZ-integration ******</font></div><div><font face="arial" size="2">********************** generate_tetra *********************</font></div><div><font face="arial" size="2"> NT0= 3 NTETMX= 1728</font></div><div><font face="arial" size="2"> 0.0000 0.0000 -0.3333 -0.3333</font></div><div><font face="arial" size="2"> 0.0000 0.5774 0.5774 0.5774</font></div><div><font face="arial" size="2"> 0.0000 0.0000 0.0000 0.8030</font></div><div><font face="arial" size="2"> 1.0000 1.0000 1.0000
1.0000</font></div><div><font face="arial" size="2"> volume of tetrahedron = 0.02576</font></div><div><font face="arial" size="2"> 0.0000 0.0000 0.0000 -0.3333</font></div><div><font face="arial" size="2"> 0.0000 0.0000 0.5774 0.5774</font></div><div><font face="arial" size="2"> 0.0000 0.8030 0.8030 0.8030</font></div><div><font face="arial" size="2"> 1.0000 1.0000 1.0000 1.0000</font></div><div><font face="arial" size="2"> volume of tetrahedron = 0.02576</font></div><div><font face="arial" size="2"> 0.0000 0.0000 -0.3333 0.0000</font></div><div><font face="arial" size="2"> 0.0000 0.5774 0.5774 0.5774</font></div><div><font face="arial" size="2"> 0.0000 0.8030 0.8030 0.0000</font></div><div><font
face="arial" size="2"> 1.0000 1.0000 1.0000 1.0000</font></div><div><font face="arial" size="2"> volume of tetrahedron = 0.02576</font></div><div><font face="arial" size="2"> total volume of BZ is = 0.0773 omg48= 25.8830</font></div><div><font face="arial" size="2">****************** end of generate_tetra ******************</font></div><div><font face="arial" size="2"> Recalculating omega(q) from C(R)</font></div><div><font face="arial" size="2">STOP Partial_DOS finished</font></div><div><font face="arial" size="2"> natoms== 4</font></div><div><font face="arial" size="2"> irec==== 168</font></div><div><font face="arial" size="2"> 0.75000000000000000 </font></div><div><font face="arial" size="2"> Zn Zn </font></div><div><font face="arial" size="2">It seems you have
imaginary frequences.\ Hopefully you know what you are doing</font></div><div><font face="arial" size="2"> nstep==== 734</font></div><div><font face="arial" size="2"> 112.0761 112.0767 136.8345</font></div><div><font face="arial" size="2"> 120.2794 129.5796 132.5383</font></div><div><font face="arial" size="2"> 123.3896 128.8859 131.0670</font></div><div><font face="arial" size="2"> 126.1556 126.1563 131.4016</font></div><div><font face="arial" size="2"> 123.0497 123.8439 148.2783</font></div><div><font face="arial" size="2"> 125.4183 128.9576 144.2191</font></div><div><font face="arial" size="2"> 126.6441 130.6791 142.6102</font></div><div><font face="arial" size="2"> 126.1474 131.6514
141.8672</font></div><div><font face="arial" size="2"> 127.5920 134.0565 139.4667</font></div><div><font face="arial" size="2"> 128.0304 136.7692 136.7699</font></div><div><font face="arial" size="2"> 116.8975 118.1902 151.5177</font></div><div><font face="arial" size="2"> E_min= 0.0000000000000000 E_max= 530.33650000000000 </font></div><div><font face="arial" size="2"> nstep==== 734</font></div><div><font face="arial" size="2">****** input tetrahedra for BZ-integration ******</font></div><div><font face="arial" size="2"> 6 3 12</font></div><div><font face="arial" size="2"> 0.000000 0.000000 0.000000</font></div><div><font face="arial" size="2"> 0.000000 0.577350 0.000000</font></div><div><font face="arial" size="2"> -0.333330
0.577350 0.000000</font></div><div><font face="arial" size="2"> 0.000000 0.000000 0.803030</font></div><div><font face="arial" size="2"> 0.000000 0.577350 0.803030</font></div><div><font face="arial" size="2"> -0.333330 0.577350 0.803030</font></div><div><font face="arial" size="2">****** input tetrahedra for BZ-integration ******</font></div><div><font face="arial" size="2">********************** generate_tetra *********************</font></div><div><font face="arial" size="2"> NT0= 3 NTETMX= 1728</font></div><div><font face="arial" size="2"> 0.0000 0.0000 -0.3333 -0.3333</font></div><div><font face="arial" size="2"> 0.0000 0.5774 0.5774 0.5774</font></div><div><font face="arial" size="2"> 0.0000 0.0000 0.0000
0.8030</font></div><div><font face="arial" size="2"> 1.0000 1.0000 1.0000 1.0000</font></div><div><font face="arial" size="2"> volume of tetrahedron = 0.02576</font></div><div><font face="arial" size="2"> 0.0000 0.0000 0.0000 -0.3333</font></div><div><font face="arial" size="2"> 0.0000 0.0000 0.5774 0.5774</font></div><div><font face="arial" size="2"> 0.0000 0.8030 0.8030 0.8030</font></div><div><font face="arial" size="2"> 1.0000 1.0000 1.0000 1.0000</font></div><div><font face="arial" size="2"> volume of tetrahedron = 0.02576</font></div><div><font face="arial" size="2"> 0.0000 0.0000 -0.3333 0.0000</font></div><div><font face="arial" size="2"> 0.0000 0.5774 0.5774 0.5774</font></div><div><font
face="arial" size="2"> 0.0000 0.8030 0.8030 0.0000</font></div><div><font face="arial" size="2"> 1.0000 1.0000 1.0000 1.0000</font></div><div><font face="arial" size="2"> volume of tetrahedron = 0.02576</font></div><div><font face="arial" size="2"> total volume of BZ is = 0.0773 omg48= 25.8830</font></div><div><font face="arial" size="2">****************** end of generate_tetra ******************</font></div><div><font face="arial" size="2"> before integration: E_min= 0.0000000000000000 E_max= 530.33650000000000 </font></div><div><font face="arial" size="2"> Freq,Tot_DOS,DOS== 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
</font></div><div><font face="arial" size="2">At line 107 of file Integration.f (unit = 32, file = '')</font></div><div><font face="arial" size="2">Fortran runtime error: File already opened in another unit</font></div><div><font face="arial" size="2"> ndiv from file === 734</font></div><div><font face="arial" size="2"> ndiv=== 1</font></div><div><font face="arial" size="2"> norm_partial== 0.0000000000000000 </font></div><div><font face="arial" size="2"> ndiv from file === 734</font></div><div><font face="arial" size="2"> ndiv=== 1</font></div><div><font face="arial" size="2"> norm_partial== 0.0000000000000000 </font></div><div><font face="arial" size="2">At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')</font></div><div><font face="arial" size="2">Fortran runtime error: End of file</font></div><div><font face="arial" size="2">At line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.O')</font></div><div><font face="arial" size="2">Fortran runtime error: End of file</font></div><div><font face="arial" size="2">mv: cannot stat `Displacements': No such file or directory</font></div><div><font face="arial" size="2">At line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</font></div><div><font face="arial" size="2">Fortran runtime error: End of file</font></div><div><font face="arial" size="2">At line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.O')</font></div><div><font face="arial" size="2">Fortran runtime error: End of file</font></div><div><font face="arial" size="2">mv: cannot stat `Displacements': No such file or directory</font></div><div><font
face="arial" size="2"> ndiv from file === 734</font></div><div><font face="arial" size="2"> ndiv=== 0</font></div><div><font face="arial" size="2"> 0.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 100.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 200.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 300.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 400.00 0.00000000 0.00000000 0.00000000
0.00000000</font></div><div><font face="arial" size="2"> 500.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 600.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 700.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 800.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 900.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1000.00 0.00000000 0.00000000 0.00000000
0.00000000</font></div><div><font face="arial" size="2"> 1100.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1200.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1300.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1400.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1500.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1600.00 0.00000000 0.00000000 0.00000000
0.00000000</font></div><div><font face="arial" size="2"> 1700.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1800.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 1900.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2000.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2100.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2200.00 0.00000000 0.00000000 0.00000000
0.00000000</font></div><div><font face="arial" size="2"> 2300.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2400.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2500.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2600.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2700.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 2800.00 0.00000000 0.00000000 0.00000000
0.00000000</font></div><div><font face="arial" size="2"> 2900.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2"> 3000.00 0.00000000 0.00000000 0.00000000 0.00000000</font></div><div><font face="arial" size="2">Phonon DOS and Quasiharmonic calculations have finished.</font></div><div><font face="arial" size="2">Now you can analyse these data using Gnuplot or xmgrace</font></div><div style="font-family: arial; font-size: 10pt; "><br></div><font face="arial" size="2">Muhammad Zafar</font><br><font face="arial" size="2">
PhD Scholar</font><br><font face="arial" size="2">
Department of Physics</font><br><font face="arial" size="2">
The Islamia University of Bahawalpur,Pakistan</font></div></td></tr></table>