I am starting to use Yambo (GPL Version 3.4.0 Revision 2132) for quasi-particle calculations with spin-orbit coupling (SOC).
First, I calculated the GW corrections for bulk Si with SOC following the following steps:
(1) scf calculation with Quantum ESPRESSO (QE) v5.0.2 (+patches) using the following input
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&control
calculation='scf',
restart_mode='from_scratch',
prefix='Si',
outdir='./'
pseudo_dir= './',
! wf_collect=.true.,
verbosity ='high',
/&end
&system
ibrav=2,
celldm(1)=10.183,
nat=2,
ntyp=1,
ecutwfc=25.0,
nbnd=20,
force_symmorphic= .true.,
noncolin=.true.
lspinorb=.true.
/&end
&electrons
conv_thr = 1.0d-8
/&end
ATOMIC_SPECIES
Si 28.086 Si.rel-pbe-rrkj.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
4 4 4 1 1 1
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&control
calculation='bands',
restart_mode='from_scratch',
prefix='Si',
outdir='./'
pseudo_dir= './',
wf_collect=.true.,
verbosity ='high',
/&end
&system
ibrav=2,
celldm(1)=10.183,
nat=2,
ntyp=1,
ecutwfc=25.0,
nbnd=100,
force_symmorphic= .true.,
noncolin=.true.
lspinorb=.true.
/&end
&electrons
conv_thr = 1.0d-8
diago_full_acc=.true.,
/&end
ATOMIC_SPECIES
Si 28.086 Si.rel-pbe-rrkj.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
6 6 6 0 0 0
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p2y -N -S
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yambo -N
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yambo -d -k hartree -g n -p p
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# ____ ____ _ ____ ____ ______ ___
# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
# \ \ / / / _ \ | \/ | | |_) | / .-. \
# \ \/ / / ___ \ | |\ /| | | __". | | | |
# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
# |______||____| |____||_____||_____||_______/ `.___."
#
# GPL Version 3.4.0 Revision 2132
# 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
% QpntsRXp
1 | 16 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 100 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 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 | 100 | # [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| 20|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 16| 0.0|-1.0|
%
When running without -M option, calculation ended successfully.
However, when using -M option, calculation stopped resulting the following outputs:
In r-* file,
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...
[04] Bare local and non-local Exchange-Correlation
==================================================
[EXS] Plane waves : 169
QP @ K 001 - 016 : b 001 - 020
[Distribute] Average allocated memory is [o/o]: 100.0000
[FFT-HF/Rho] Mesh size: 14 14 14
[WF loader] Normalization (few states) min/max :0.812E-16 1.00
[xc] Functional Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[xc] LIBXC used to calculate xc functional
[WARNING]Not enough states to calculate rho
XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<1|HF|1> = NaN NaN <1|DFT|1> = -10.27369 -.472E-16
<2|HF|2> = NaN NaN <2|DFT|2> = -10.27369 0.330E-15
<3|HF|3> = NaN NaN <3|DFT|3> = -11.35864 0.472E-16
<4|HF|4> = NaN NaN <4|DFT|4> = NaN NaN
<5|HF|5> = NaN NaN <5|DFT|5> = -11.35687 -.472E-16
<6|HF|6> = NaN NaN <6|DFT|6> = NaN NaN
<7|HF|7> = NaN NaN <7|DFT|7> = NaN NaN
<8|HF|8> = NaN NaN <8|DFT|8> = -11.35687 0.944E-16
<9|HF|9> = NaN NaN <9|DFT|9> = -9.818784 -.177E-16
<10|HF|10> = NaN NaN <10|DFT|10> = -9.818784 -.148E-15
<11|HF|11> = NaN NaN <11|DFT|11> = -9.813917 0.000000
<12|HF|12> = NaN NaN <12|DFT|12> = NaN NaN
<13|HF|13> = NaN NaN <13|DFT|13> = NaN NaN
<14|HF|14> = NaN NaN <14|DFT|14> = NaN NaN
<15|HF|15> = NaN NaN <15|DFT|15> = NaN NaN
<16|HF|16> = NaN NaN <16|DFT|16> = -10.54242 0.000000
<17|HF|17> = NaN NaN <17|DFT|17> = -9.879955 0.000000
<18|HF|18> = NaN NaN <18|DFT|18> = NaN NaN
<19|HF|19> = NaN NaN <19|DFT|19> = NaN NaN
<20|HF|20> = NaN NaN <20|DFT|20> = -9.879955 0.000000
...
[05] Dynamic Dielectric Matrix (PPA)
====================================
[Distribute] Average allocated memory is [o/o]: 19.50000
[ERROR] STOP signal received while in :[05] Dynamic Dielectric Matrix (PPA)
[ERROR] Error in parallel wf distribution
When calculating without SOC, there is no problem both with -M option and without -M option.