paral_kgb for NSCF calculations

Total energy, geometry optimization, DFT+U, spin....

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rangel
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Joined: Tue Aug 18, 2009 9:50 pm

paral_kgb for NSCF calculations

Post by rangel » Fri Nov 01, 2013 9:11 pm

Hello,

I want to use paral_kgb for a non-self consistent field (NSCF) calculation (iscf=-2)
In despite of what I write in my input file, I always get the following warning:
mpi_setup : WARNING -
For non ground state calculation, set bandpp, npfft, npband, npspinor and npkpt to 1
npfft, npband, npspinor and npkpt: 1 1 1 864

Does it mean, paral_kgb is not available for NSCF calculations?
is only the k-points parallelism available?

Best
Tonatiuh
Tonatiuh Rangel

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