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Lausanne 2017Version 4 out and rockingYambo-pyFLASH-IT

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Input databases

To run yambo, two input "databases" (just Fortran or netCDF formatted files) are required, which by default reside in the ./SAVE directory:

At present, these databases can be generated using data calculated by the Abinit and PWscf codes, via the interface routines supplied with yambo. For further details on input database generation, see the specific documentation for further details: Abinit , PWscf.

Fragmentation

If fragmentation has been used in generating the databases (e.g. p2y -S) , the wavefunctions are further split across nkibz*n_spinor directories. For example, for the scalar wavefunction case (n_spinor=1):

while for spinor/spin-polarized wavefunctions, the structure is:

Both native binary (s.db1) and NetCDF (ns.db1) data formats are supported (the latter of course assumes that the NetCDF libraries have been linked to during the configuration).

Checking the database content

Note that NetCDF provides useful tools for displaying the contents of their formatted datafiles. Try

% ncdump SAVE/ns.db1 | more
if you want to see the details of the database content.

In general, however, note that you can do a quick check of the contents of yambo databases at any time with the command:
% yambo -D

Data Files details
==================

[RD./SAVE/ns.db1]-------------------------------------------
 Bands                           : 20
 K-points                        : 20
 G-vectors             [RL space]: 2891
                  [wavefunctions]:  368
 Symmetries             [spatial]: 24
 Spin components                 :  4
 Temperature                 [ev]:  0.00000
 Electrons                       : 8.000000
- S/N 001234 ---------------------------------- v.02.09.02 -

To see the structure of the databases, check out src/io/ioDB1.F and src/io/ioWF.F.