Updating saved xml file

[andyx]

In the C60 example on the qbox website, I wanted to ask about the c60gs.xml that is used in the MLWF in the last section. I know it is first defined in the first section (ground state calculation) in save c60gs.xml.

Is that updated when the second section (c60cg.i) is run, or are we doing the MLWF on the results of the initial ground state calculation?

[fgygi]

Qbox only write on a restart file if you use the save command. The c60cg.i input file loads the c60gs.xml file, but does not save the results of the geometry optimization at the end:

Code: Select all

load c60gs.xml
set wf_dyn PSDA
set scf_tol 1.e-8
set atoms_dyn CG
run 20 20

The MLWF calculation starts from the original ground state in the original geometry i.e. load c60gs.xml.
In order to compute the MLWFs in the optimized geometry, you can add a save c60cg.xml statement at the end of the c60cg.i file (and rerun it). Then use load c60cg.xml at the beginning of the MLWF calculation.
Note also that all these calculations could be done in the same run, without saving intermediate files:

Code: Select all

c60.i
set ecut 35
set wf_dyn PSDA
set scf_tol 1.e-8
randomize_wf 0.01
run -atomic_density 0 40 10
set wf_diag T
run 0
# optimize geometry
set atoms_dyn CG
run 20 20
# compute MLWFs
compute_mlwf

[andyx]

Great, thanks Francois!