[QE-users] Differences between projwfc.dat and atomic_proj.xml

[Léo Gaspard]

Sorry I forgot to add the files, they are attached in this mail (the 
pseudo are the SC pseudo from PseudoDojo with PBE functional).

I noticed that it happens only for bands that are degenerate. Could it 
be that the program does a rotation to print the proj.dat.projwfc_up 
file and not for the atomic_proj.xml ?


Thank you,

Léo Gaspard

Le 06/04/2022 à 14:55, Paolo Giannozzi a écrit :
> Please provide an example that can be reproduced of the discrepancies 
> you observe
>
> Paolo
>
> On Tue, Apr 5, 2022 at 3:07 PM Léo Gaspard <leo.gaspard at outlook.fr> wrote:
>
>     Dear QuantumEspresso users and developers,
>
>
>     I am trying to parse the atomic_proj.xml file in order to get the
>     projections of the wavefunction on the atomic orbitals. I then
>     computed
>     the weight and compared it to the one reported in the
>     'proj.dat.projwfc_up' file generated by projwfc.x (QE version 6.8).
>
>     For some projections it worked very well, but for other it did not
>     and
>     the weight was very different.
>
>     As an example, the projection on the 3rd atomic wavefunction for
>     the 1st
>     k-point and 12th band is -0.100392648675825 -0.08369317912931304i ,
>     which gives a weight of ~0.0171 whereas in the 'proj.dat.projwfc_up'
>     file, the weight written is 0.2336877541.
>
>
>     Is there any explanation as to why these two values are not the
>     same in
>     both files ?
>
>
>     Best regards,
>
>     Léo Gaspard,
>
>     PhD Student, LCPQ - Toulouse
>
>
>
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>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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&CONTROL
	calculation='bands',
	restart_mode='from_scratch',
	verbosity='low',

	title='Ba2IrO4',
	outdir='.',
	pseudo_dir='.',
	prefix='Ba2IrO4',

	etot_conv_thr=1.0D-10,
/
&SYSTEM
    ibrav=0,
    celldm(1)=7.615595734,

	ecutwfc=90,
	ecutrho=480,

	nat=7,
	ntyp=3,

	occupations='smearing',
	smearing='mv',
	degauss=0.02,
	nbnd=100,
/
&ELECTRONS
	electron_maxstep=100,
	conv_thr=1d-9,
/
ATOMIC_SPECIES
Ba 137.327  Ba.upf
Ir 192.217  Ir.upf
O   15.999  O.upf


CELL_PARAMETERS alat
 -0.5000  0.500  1.6542
  0.5000 -0.500  1.6542
  0.5000  0.500 -1.6542
ATOMIC_POSITIONS crystal
    Ba  0.644850    0.644850    0.000000
    Ba  0.355150    0.355150    0.000000
    Ir  0.000000    0.000000    0.000000
     O  0.161600    0.161600    0.000000
     O  0.838400    0.838400    0.000000
     O  0.500000    0.000000    0.500000
     O  0.000000    0.500000    0.500000
K_POINTS crystal_b
  5
  0.5   0.5   0.5   30 ! Z
  0.0   0.0   0.0   30 ! Gamma
 -0.25  0.25  0.25  30 ! X
  0.0   0.0   0.5   30 ! M
  0.0   0.0   0.0    1 ! Gamma
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&projwfc
	prefix="Ba2IrO4",
	outdir=".",
	ngauss=0,
	degauss=0.02,
	DeltaE=0.01,
	filpdos='pdos.dat',
	filproj='proj.dat',
/
-------------- next part --------------
&CONTROL
	calculation='scf',
	restart_mode='from_scratch',
	verbosity='high',

	title='Ba2IrO4',
	outdir='.',
	pseudo_dir='.',
	prefix='Ba2IrO4',
	etot_conv_thr=1.0D-10,
/
&SYSTEM
    ibrav=0,
    celldm(1)=7.615595734,

	ecutwfc=90,
	ecutrho=480,

	nat=7,
	ntyp=3,

	occupations='smearing',
	smearing='mv',
	degauss=0.02
	nbnd=100,
/
&ELECTRONS
	electron_maxstep=100,
	conv_thr=1d-9,
	startingwfc="atomic",
    startingpot="atomic",
    mixing_beta=0.5,
/
ATOMIC_SPECIES
Ba 137.327  Ba.upf
Ir 192.217  Ir.upf
O   15.999  O.upf

CELL_PARAMETERS alat
 -0.5000  0.500  1.6542
  0.5000 -0.500  1.6542
  0.5000  0.500 -1.6542
ATOMIC_POSITIONS crystal
    Ba  0.644850    0.644850    0.000000
    Ba  0.355150    0.355150    0.000000
    Ir  0.000000    0.000000    0.000000
     O  0.161600    0.161600    0.000000
     O  0.838400    0.838400    0.000000
     O  0.500000    0.000000    0.500000
     O  0.000000    0.500000    0.500000

K_POINTS AUTOMATIC
 8 8 8 0 0 0