[Wannier] QRCP segmentation fault for SCDM in the isolated mode
YANG, Tong AP [AP]
tong-ap.yang at polyu.edu.hk
Sat Nov 29 07:34:38 CET 2025
Dear All,
I am learning wannier90' scdm method to do wannierzation. I succeeded going through the tutorial27 (Silicon — Selected columns of density matrix algorithm for automated MLWFs at https://wannier90.readthedocs.io/en/latest/tutorials/tutorial_27/#valence-bands-conduction-bands). However, when I applied this method to wannierize the valence bands of monolayer MoS2 (isolated mode), pw2wannier90.x always ends up with segmentation fault during QRCP. I am using PWSCF v.7.5. Below are the all of my input files. I appreciate it if you could help me out with this issue.
-------------------------------
Scf.in:
&control
calculation='scf'
prefix='mos2'
outdir='./'
pseudo_dir = './'
verbosity = 'high',
tprnfor = .true.
tstress = .true.
/
&system
ibrav= 4,
celldm(1) = 6.02019
celldm(3) = 5.33626
ntyp = 2,
nat = 3,
ecutwfc = 40,
noncolin=.false.
lspinorb=.false.
assume_isolated='2D',
/
&electrons
diagonalization='cg'
mixing_beta = 0.7
conv_thr = 1.0d-14
/
ATOMIC_SPECIES
Mo 95.962 Mo-PBE.upf !
S 32.065 S-PBE.upf
ATOMIC_POSITIONS crystal
Mo 0.33333333333333333333 0.66666666666666666667 0.0
S 0.66666666666666666667 0.33333333333333333333 -0.0919442350
S 0.66666666666666666667 0.33333333333333333333 0.0919442350
K_POINTS automatic
6 6 1 0 0 0
--------
Nscf.in
&control
calculation='nscf'
prefix='mos2'
outdir='./'
pseudo_dir = './'
verbosity = 'high',
tprnfor = .true.
tstress = .true.
/
&system
ibrav= 4,
celldm(1) = 6.02019
celldm(3) = 5.33626
ntyp = 2,
nat = 3,
ecutwfc = 40,
!noncolin=.true.
!lspinorb=.true.
assume_isolated='2D',
!nbnd = 34
/
&electrons
diagonalization='cg'
mixing_beta = 0.7
conv_thr = 1.0d-14
/
ATOMIC_SPECIES
Mo 95.962 Mo-PBE.upf
S 32.065 S-PBE.upf
ATOMIC_POSITIONS crystal
Mo 0.33333333333333333333 0.66666666666666666667 0.0
S 0.66666666666666666667 0.33333333333333333333 -0.0919442350
S 0.66666666666666666667 0.33333333333333333333 0.0919442350
K_POINTS crystal
36
0.00000000 0.00000000 0.00000000 2.777778e-02
0.00000000 0.16666667 0.00000000 2.777778e-02
0.00000000 0.33333333 0.00000000 2.777778e-02
0.00000000 0.50000000 0.00000000 2.777778e-02
0.00000000 0.66666667 0.00000000 2.777778e-02
0.00000000 0.83333333 0.00000000 2.777778e-02
0.16666667 0.00000000 0.00000000 2.777778e-02
0.16666667 0.16666667 0.00000000 2.777778e-02
0.16666667 0.33333333 0.00000000 2.777778e-02
0.16666667 0.50000000 0.00000000 2.777778e-02
0.16666667 0.66666667 0.00000000 2.777778e-02
0.16666667 0.83333333 0.00000000 2.777778e-02
0.33333333 0.00000000 0.00000000 2.777778e-02
0.33333333 0.16666667 0.00000000 2.777778e-02
0.33333333 0.33333333 0.00000000 2.777778e-02
0.33333333 0.50000000 0.00000000 2.777778e-02
0.33333333 0.66666667 0.00000000 2.777778e-02
0.33333333 0.83333333 0.00000000 2.777778e-02
0.50000000 0.00000000 0.00000000 2.777778e-02
0.50000000 0.16666667 0.00000000 2.777778e-02
0.50000000 0.33333333 0.00000000 2.777778e-02
0.50000000 0.50000000 0.00000000 2.777778e-02
0.50000000 0.66666667 0.00000000 2.777778e-02
0.50000000 0.83333333 0.00000000 2.777778e-02
0.66666667 0.00000000 0.00000000 2.777778e-02
0.66666667 0.16666667 0.00000000 2.777778e-02
0.66666667 0.33333333 0.00000000 2.777778e-02
0.66666667 0.50000000 0.00000000 2.777778e-02
0.66666667 0.66666667 0.00000000 2.777778e-02
0.66666667 0.83333333 0.00000000 2.777778e-02
0.83333333 0.00000000 0.00000000 2.777778e-02
0.83333333 0.16666667 0.00000000 2.777778e-02
0.83333333 0.33333333 0.00000000 2.777778e-02
0.83333333 0.50000000 0.00000000 2.777778e-02
0.83333333 0.66666667 0.00000000 2.777778e-02
0.83333333 0.83333333 0.00000000 2.777778e-02
------
Mos2.win :
num_wann = 13
conv_tol = 1E-12
conv_window = 4
iprint = 2
num_iter = 5000
auto_projections = .true.
begin unit_cell_cart
ang
3.1857473394 0.0000000000 0.0000000000
-1.5928736697 2.7589381259 0.0000000000
0.0000000000 0.0000000000 16.9999760972
end unit_cell_cart
begin atoms_frac
Mo 0.33333333333333333333 0.66666666666666666667 0.0
S 0.66666666666666666667 0.33333333333333333333 -0.0919442350
S 0.66666666666666666667 0.33333333333333333333 0.0919442350
end atoms_frac
bands_plot = .true.
bands_num_points = 200
begin kpoint_path
G 0.00 0.00 0.00 M 0.50 0.00 0.00
M 0.50 0.00 0.00 K 0.333333333333 0.333333333333 0.00
K 0.333333333333 0.333333333333 0.00 G 0.0 0.0 0.00
end kpoint_path
wannier_plot = true
wannier_plot_supercell = 1
wannier_plot_list = 1
mp_grid 6 6 1
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.16666667 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.66666667 0.00000000
0.00000000 0.83333333 0.00000000
0.16666667 0.00000000 0.00000000
0.16666667 0.16666667 0.00000000
0.16666667 0.33333333 0.00000000
0.16666667 0.50000000 0.00000000
0.16666667 0.66666667 0.00000000
0.16666667 0.83333333 0.00000000
0.33333333 0.00000000 0.00000000
0.33333333 0.16666667 0.00000000
0.33333333 0.33333333 0.00000000
0.33333333 0.50000000 0.00000000
0.33333333 0.66666667 0.00000000
0.33333333 0.83333333 0.00000000
0.50000000 0.00000000 0.00000000
0.50000000 0.16666667 0.00000000
0.50000000 0.33333333 0.00000000
0.50000000 0.50000000 0.00000000
0.50000000 0.66666667 0.00000000
0.50000000 0.83333333 0.00000000
0.66666667 0.00000000 0.00000000
0.66666667 0.16666667 0.00000000
0.66666667 0.33333333 0.00000000
0.66666667 0.50000000 0.00000000
0.66666667 0.66666667 0.00000000
0.66666667 0.83333333 0.00000000
0.83333333 0.00000000 0.00000000
0.83333333 0.16666667 0.00000000
0.83333333 0.33333333 0.00000000
0.83333333 0.50000000 0.00000000
0.83333333 0.66666667 0.00000000
0.83333333 0.83333333 0.00000000
end kpoints
-----
Pw2wannier90.in:
&inputpp
outdir = './'
prefix = 'mos2'
seedname = 'mos2'
write_amn = .true.
write_mmn = .true.
write_unk = .true.
! SCDM keywords
scdm_proj = true
scdm_entanglement = 'isolated'
/
-------
Pw2wannier90.out:
Program PW2WANNIER v.7.5 starts on 29Nov2025 at 14:27:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
65675 MiB available memory on the printing compute node when the environment starts
Reading nscf_save data
Reading xml data from directory:
./mos2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 397 397 163 34293 34293 8981
Using Slab Decomposition
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
Reading collected, re-writing distributed wavefunctions
Spin CASE ( default = unpolarized )
Wannier mode is: standalone
-----------------
*** Reading nnkp
-----------------
Checking info from wannier.nnkp file
- Real lattice is ok
- Reciprocal lattice is ok
- K-points are ok
- Number of wannier functions is ok ( 13)
Projections:
Reading data about k-point neighbours
All neighbours are found
Opening pp-files
--------------------------
*** Compute A with SCDM-k
--------------------------
Case : isolated
Running QRCP in serial
Program compiled with ScaLAPACK but not using it for QRCP.
To enable ScaLAPACK for QRCP, use valid versions
(ScaLAPACK >= 2.1.0 or MKL >= 2020) and set the argument
'with-scalapack-qrcp' in configure.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 00007F4B95842520 Unknown Unknown Unknown
pw2wannier90.x 000000000045DF30 compute_amn_with_ 5576 pw2wannier90.f90
pw2wannier90.x 0000000000412189 pw2wannier90 952 pw2wannier90.f90
pw2wannier90.x 0000000000408D3D Unknown Unknown Unknown
libc.so.6 00007F4B95829D90 Unknown Unknown Unknown
libc.so.6 00007F4B95829E40 __libc_start_main Unknown Unknown
pw2wannier90.x 0000000000408C55 Unknown Unknown Unknown
Best regards,
Leo
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