user basis option not working with 4.1

Bug #1751723 reported by Gurvinder
10
This bug affects 1 person
Affects Status Importance Assigned to Milestone
Siesta
Fix Released
Undecided
Unassigned
4.1
Fix Released
Medium
Nick Papior

Bug Description

 m trying to calculate transport properties by using siesta 4.1 , i m using two species in my calculations. while doing siesta calculations user.basis option work well, but for transiesta calculations following error occur

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x7F37BA2D26F7
#1 0x7F37BA2D2D3E
#2 0x7F37B97D726F
#3 0x6ABBFA in __m_matel_registry_MOD_register_in_rf_pool at matel_registry.F90:127
#4 0x6AC33A in register_rfs_ at register_rfs.F90:68
#5 0x4F5D6A in __m_siesta_init_MOD_siesta_init at siesta_init.F:359
Segmentation fault (core dumped)

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Revision history for this message
Nick Papior (nickpapior) wrote :

Could you please add more information:

1. How you generated the user-defined basis
2. The user-defined basis
3. The output from 4.0 using the user-defined basis
4. The input and output from the 4.1 version.

Thanks!

Revision history for this message
Gurvinder (guruk) wrote :

1) I am using “Atomlabel.ion” files, generated by my previous run for bulk systems .
2) The input & output from siesta 4.1 and 4.0 version are attached here, folder 4.0 contains calculations by 4.0 version & folder 4.1 for calculations with 4.1 version

Revision history for this message
Nick Papior (nickpapior) wrote :

Thanks. We are currently trying to figure this out!

Revision history for this message
Gurvinder (guruk) wrote :

Thanks

Revision history for this message
Nick Papior (nickpapior) wrote :

Could you try the attached patch?

Nick Papior (nickpapior)
Changed in siesta:
status: New → Fix Committed
milestone: none → 4.1-b4
Nick Papior (nickpapior)
summary: - user basis option not working with transiesta calculations for siesta
- 4.1
+ user basis option not working with 4.1
Nick Papior (nickpapior)
Changed in siesta:
status: Fix Committed → Fix Released
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