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.gasp...@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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effects that the Russian military offensive has on their
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu
<http://www.max-centre.eu>)
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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
&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
&projwfc
prefix="Ba2IrO4",
outdir=".",
ngauss=0,
degauss=0.02,
DeltaE=0.01,
filpdos='pdos.dat',
filproj='proj.dat',
/
&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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
