paral_kgb for NSCF calculations
Posted: 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
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