[Pw_forum] errors during calculation of thermal properties of ZnO using QHA

[zafar rasheed]

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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