electron mobility

[ilias-serifi]

hi dear experts and users

i run the calculations in order to have the mobility but i got this error message

Code: Select all

     Progress kgmap: ########################################
     kmaps        :   1059.15s CPU   1059.55s WALL (       1 calls)

     Reading interatomic force constants


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_ifc (122):
     error opening ifc.q2r
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

i will be thankful if you provides me the solution

best regards

[hpaudya1]

Hi

Your "ifc.q2r" file is missing.

Please read the input file description with 'lifc' variable below;

Variable: lifc

Type: LOGICAL
Default: .false.
Description: If .true. uses the real-space inter-atomic force constant generated
by q2r.x. The resulting file must be named "ifc.q2r". The file has to be placed
in the same directory as the dvscf files.
In the case of SOC, the file must be named "ifc.q2r.xml" and be in xml format.
See asr_typ for the type of acoustic sum rules that can be imposed.

Best,
Hari Paudyal

[ilias-serifi]

thanks you sir
i achieve the first calculation of epw1 on mobility but when i run the epw2 it gives me an error message

Code: Select all

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine epw_readin (1):
     must use same w90 rotation matrix for entire run
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Best regards hari

[hpaudya1]

Hi,

It looks like you are restarting your job with "wannierize = .true.". You need to set it ".false." and use your "prefix.ukk" file.

Best,
Hari Paudyal