[QE-users] Problem with mBJ (tb09, meta-gga) calculations

[Sergeev Gregory]

Dear all,

I am trying to perform mBJ (tb09, meta-gga) calculations via qe-7.3.1 with linked libxc-7.0.0. I have studied the recommendations and came to the conclusion that for this it is necessary to perform three calculations steps:

1. PBE (default input_dft, restart_mode = 'from_scratch')
2. SCAN (input_dft = 'scan', restart_mode = 'restart')
3. MBJ (input_dft = 'tb09', restart_mode = 'restart')

I tried to perform such calculations with different Norm-Conserving pseudopotential, but no success.

I have two problems:

1. After the first step, the SCAN calculations hang when inputing, last strings in output file:

The initial density is read from file :
./tmp/si.save/charge-density

Nothing else happens. The program hangs without errors. If I try to restart PBE calculations with PBE, all works well.

2. If I skip PBE step and start calculations from the SCAN step, then when inputing on the MBJ step an error appears:

"Functional 'Tran & Blaha 09' does not provide an implementation of Exc"

Thanks in advance,
I hope for your help
Greg
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