From tong-ap.yang at polyu.edu.hk Sat Nov 29 07:34:38 2025 From: tong-ap.yang at polyu.edu.hk (YANG, Tong AP [AP]) Date: Sat, 29 Nov 2025 06:34:38 +0000 Subject: [Wannier] QRCP segmentation fault for SCDM in the isolated mode Message-ID: 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 [https://www.polyu.edu.hk/emaildisclaimer/PolyU_Email_Signature-v2.jpg] www.polyu.edu.hk [https://www.polyu.edu.hk/emaildisclaimer/Icons-02.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-03.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-04.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-05.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-06.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-07.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-08.jpg] [https://www.polyu.edu.hk/emaildisclaimer/Icons-09.jpg] Disclaimer: This message (including any attachments) contains confidential information intended for a specific individual and purpose. 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