hi all,
i am trying to calculat the phonon dispersion of GeSe system,
i used 2x4x4 grıd to get qpt poınts then abınıt gave 20 qpt poınts .
ı prepared ınput fıles as follows but whıle trying to merge DDB fıles wıth trf2_3.in file
below message appeared .
compare the current and input DDB information
chki8 : ERROR -
chki8 : ERROR -
Comparing integers for variable nkpt.
Comparing integers for variable nkpt.
Value from input DDB is 20 and
Value from input DDB is 20 and
from transfer DDB is 32.
from transfer DDB is 32.
Action : check your DDBs.
Action : check your DDBs.
leave_new : decision taken to exit ...
although i tested phonon dispersion calculations for GaAs with 4x4x4 grid and it gives 10 qpt and there is no problem with mrgddb
how can i solve this error... thx for your help
mrgddb error
Moderator: bguster
mrgddb error
- Attachments
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trf2_1.in- DDB calculatın fıle
- (5.87 KiB) Downloaded 236 times
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- trf2_2.in
- qpt preparation file
- (2.89 KiB) Downloaded 237 times
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- trf2_2.log
- qpt log fıle
- (36.2 KiB) Downloaded 211 times
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- trf2_3.in
- mrgddb ınput fıle
- (346 Bytes) Downloaded 217 times
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- trf2_3.log
- mrgddb log fıle
- (35.77 KiB) Downloaded 216 times