I found very weird behaviour in G0W0 calculations for spinor case.

In order to reproduce easily this behaviour, I prepared the following (very minimal, but less meaningful) steps.

Although I used my constructed pseudopotentials (PPs), this behaviour is not dependent on PPs. Thus, I made the following input using PPs from pslibrary 1.0.0 (http://www.qe-forge.org/gf/project/psli ... kage_id=41):

1. Quantum ESPRESSO scf calculation using the following input:

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```
&control
calculation = 'scf'
prefix = 'InP'
outdir = './'
pseudo_dir = '../'
wf_collect = .true.
verbosity ='high'
/
&system
ibrav = 2
celldm(1) = 11.0492287
nat = 2
ntyp = 2
ecutwfc = 45.0
nbnd = 16
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
In 114.818 In.rel-pbe-n-nc.UPF
P 30.973762 P.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS alat
In 0.000000 0.000000 0.000000
P 0.250000 0.250000 0.250000
K_POINTS automatic
6 6 6 0 0 0
```

Code: Select all

```
p2y -N -S
```

Code: Select all

```
yambo -N
```

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```
# __ __ _ __ __ ____ U ___ u
# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/
# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | |
# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| |
# |_| /_/ \_\ |_| |_| |____/ \_)-\___/
# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\
# \_) (__) (__) (__) (./ \.) (__) (__) (__)
#
# GPL Version 3.4.1 Revision 3187
# http://www.yambo-code.org
#
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
EXXRLvcs= 10 Ry # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1 | 16 | # [Xp] Polarization function bands
%
NGsBlkXp= 10 Ry # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 16 | # [GW] G[W] bands range
%
GDamping= 0.100000 eV # [GW] G[W] damping
dScStep= 0.100000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 16| 1| 16|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 16| 0.0|-1.0|
%
```

For example,

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```
[04] Bare local and non-local Exchange-Correlation
==================================================
[EXS] Plane waves : 181
QP @ K 001 - 016 : b 001 - 016
[Distribute] Average allocated memory is [o/o]: 100.0000
[FFT-HF/Rho] Mesh size: 20 20 20
[WF loader] Normalization (few states) min/max :0.379E-16 1.00
[xc] Functional Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[xc] LIBXC used to calculate xc functional
XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<1|HF|1> = NaN NaN <1|DFT|1> = -10.80910 0.000000
<2|HF|2> = NaN NaN <2|DFT|2> = -10.80910 0.000000
<3|HF|3> = NaN NaN <3|DFT|3> = -11.56662 0.826E-16
<4|HF|4> = NaN NaN <4|DFT|4> = -11.56662 0.708E-16
<5|HF|5> = NaN NaN <5|DFT|5> = -11.58541 0.000000
<6|HF|6> = NaN NaN <6|DFT|6> = -11.58541 0.000000
<7|HF|7> = NaN NaN <7|DFT|7> = -11.58540 0.944E-16
<8|HF|8> = NaN NaN <8|DFT|8> = -11.58541 0.000000
<9|HF|9> = NaN NaN <9|DFT|9> = -9.636819 0.000000
<10|HF|10> = NaN NaN <10|DFT|10> = -9.636781 -.189E-15
<11|HF|11> = NaN NaN <11|DFT|11> = -8.970842 0.177E-16
<12|HF|12> = NaN NaN <12|DFT|12> = -8.970907 0.236E-16
<13|HF|13> = NaN NaN <13|DFT|13> = -8.958719 0.000000
<14|HF|14> = NaN NaN <14|DFT|14> = -8.958805 0.189E-15
<15|HF|15> = NaN NaN <15|DFT|15> = -8.958759 -.189E-15
<16|HF|16> = NaN NaN <16|DFT|16> = -8.958873 0.000000
```

Code: Select all

```
celldm(1) = 11.049229
```

I am not sure, but I guess this might be related to the previously-mentioned issue, "viewtopic.php?f=14&t=444&start=20".

Sincerely,