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Error: "wann_main: problem computing schur form 1" #367

Closed quynhxinhdep closed 9 months ago

quynhxinhdep commented 3 years ago

When I wannerization with wannier90.x file and then I got this error. Does it relate to number of Kmesh or number of nbands?

wann_main: problem computing schur form 1

srun: Job step aborted: Waiting up to 32 seconds for job step to finish. Abort(1) on node 3 (rank 3 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 In: PMI_Abort(1, application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3) slurmstepd: error: STEP 13178.0 ON n01 CANCELLED AT 2021-05-11T01:39:28 srun: error: n01: task 3: Exited with exit code 1 srun: error: n01: tasks 1-2: Killed srun: error: n01: task 0: Killed

BenoitBalzac commented 3 years ago

hi there, do you mind posting your INCAR and wannier90.win?

I too have gotten this error before and your intuition is correct in that I believe it has something to do with divisibility issues.

quynhxinhdep commented 3 years ago

Thank you for your answer. Here are my INCAR and wannier90.win. My structure is hcp so I choose Kmesh of 8 8 10

SYSTEM = OPT Starting parameters for this run: NWRITE = 2 write-flag ISTART = 0 job : 0-new, 1-cont, 2-samecut ISPIN = 2 spin-polarized or not: Electronic Relaxation: ENCUT = 550 # Kinetic Energy Cutoff in eV Parallelization Scheme

LPLANE = .TRUE.

NPAR = 4

SCF parameters NELMDL = 6 number of delayed ELM steps NELM = 300 number of ELM steps LREAL = .FALSE. real-space projection (.FALSE., .TRUE., On, Auto) ALGO = Fast ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton) SIGMA = 0.05 broadening in eV ISIF = 2 (1:force=y stress=trace only ions=y shape=n volume=n) ADDGRID = .TRUE. VOSKOWN = 1 EDIFF = 1.0E-7 # Stopping criteria for ESC

Writting Options LWAVE = .True.

Ionic Relaxation: NSW = 0 max number of geometry steps IBRION = -1 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD EDIFFG = -1e-4 force (eV/A) stopping-criterion for geometry steps POTIM = 0.4 initial time step for geo-opt (increase for soft sys)

DOS related values: LORBIT = 11 ICHARG = 11 charge: 0-wave, 1-file, 2-atom, >10-const

SOC: ISYM = -1 LNONCOLLINEAR = .TRUE. GGA_COMPAT = F
SAXIS = 0 0 1 LSORBIT = True

Wannier90: NBANDS = 192 LWANNIER90 = True

begin unit_cell_cart 5.260000000 0.000000000 0.000000000
-2.630000000 4.555291500 0.000000000
0.000000000 0.000000000 4.259995100
end unit_cell_cart

begin atoms_frac Mn 0.3260000000000005 0.1629999999999967 0.2500000000000000 Mn 0.8370000000000033 0.6739999999999995 0.2500000000000000 Mn 0.8370000000000033 0.1629999999999967 0.2500000000000000 Mn 0.6739999999999995 0.8370000000000033 0.7500000000000000 Mn 0.1629999999999967 0.3260000000000005 0.7500000000000000 Mn 0.1629999999999967 0.8370000000000033 0.7500000000000000 Ga 0.3333333332999970 0.6666666667000030 0.2500000000000000 Ga 0.6666666667000030 0.3333333332999970 0.7500000000000000 end atoms_frac

spinors = true

begin projections Mn : s ; p ; d Ga : s ; p end projections

num_bands = 192 num_wann = 124

shc_freq_scan = false

shc_alpha = 1

shc_beta = 2

shc_gamma = 3

kpath = true

kpath_task = bands+shc kpath_bands_colour = shc kpath_num_points = 400

kubo_adpt_smr = false

kubo_smr_fixed_en_width = 1

fermi_energy = 11.2628

begin kpoint_path G 0.00000 0.00000 0.00000 X 0.00000 0.50000 0.00000 X 0.00000 0.50000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 G 0.00000 0.00000 0.00000 G 0.00000 0.00000 0.00000 R 0.50000 0.50000 0.50000 R 0.50000 0.50000 0.50000 X 0.00000 0.50000 0.00000 end kpoint_path

kslice = true

kslice_task = shc+fermi_lines kslice_2dkmesh = 400 kslice_corner = 0.0 0.0 0.0 kslice_b1 = 1.00 0.00 0.00 kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00

berry = true

berry_task = eval_shc berry_kmesh = 25 #100 berry_curv_unit = ang2

berry_curv_adpt_kmesh = 5

berry_curv_adpt_kmesh_thresh = 100.0

fermi_energy_min = 6

fermi_energy_max = 26

fermi_energy_step = 0.1

dis_win_min = -2.0d0 dis_win_max = 37.0d0 dis_froz_min = -2.0d0 dis_froz_max = 18.00d0 dis_num_iter = 8000 dis_conv_tol = 1.0e-10 conv_tol = 1.0e-10 conv_window = 40 num_iter = 8000 guiding_centres = T write_hr=true

mp_grid = 8 8 10

BenoitBalzac commented 3 years ago

OK, how many nodes did you assign? and what is the default KPAR or NCORE? That is, if you don't specify on your cluster?

Schur form is just SVD on rectangular matrices, so I think the issue has to do with the rank.. Due to time zone difference, you can also re-compile wannier90.x with -traceback and -check on ifort to find the line and more verbose error message

quynhxinhdep commented 3 years ago

I Just used 1 node with 4 cores. Default KPAR or NCORE is 1. Now I am do not know how to choose proper nbands and kmesh.

BenoitBalzac commented 3 years ago

Did you validate that your energy window in wannier90.win contains all bands?

quynhxinhdep commented 3 years ago

My energy window contains all projections. I wonder how to choose proper numbands and kmesh to avoid this error "wann_main: problem computing schur form 1"

when I choose numbands and kmesh, some cases works, some cases do not.

Vào Th 2, 17 thg 5, 2021 vào lúc 17:53 BenoitBalzac < @.***> đã viết:

Did you validate that your energy window in wannier90.win contains all bands?

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