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Memory issue (KILLED BY SIGNAL: 9 (Killed)) #123

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HeejuKim95 opened this issue Aug 3, 2023 · 0 comments
Open

Memory issue (KILLED BY SIGNAL: 9 (Killed)) #123

HeejuKim95 opened this issue Aug 3, 2023 · 0 comments

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@HeejuKim95
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Hello, developers.

I want to calculate the Hofstadter's butterfly of a double-layered material.
The system has a vacuum in the z-axis direction.
I have no idea what part of my input is wrong and causing the memory problem (KILLED BY SIGNAL: 9 (Killed)).
Here is my input file, wt.in:

&TB_FILE
Hrfile = 'wannier90_hr.dat'
Package = 'VASP'             ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx'
/

&CONTROL
!BulkBand_calc                 = T
!SlabBand_calc                 = T
Hof_Butt_calc                 = T
LandauLevel_k_calc            = T
LandauLevel_wavefunction_calc = T
!BerryPhase_calc               = T
!BerryCurvature_calc           = T
/


&SYSTEM
NSLAB = 1              ! the size of magnetic supercell
NumOccupied = 23        ! NumOccupied
SOC = 0                 ! soc
E_FERMI = 0.912291      ! e-fermi
/

&PARAMETERS
E_arc = 0.00        ! energy for calculate Fermi Arc
OmegaNum = 201      ! number of eigenvalues to calculate the Landau levels
Nk1 = 100           ! number k points for each line in the kpath_bulk
Magp= 100
/

LATTICE
Angstrom
3.1107633    -1.7960000     0.0000000
3.1107633     1.7960000     0.0000000
0.0000000     0.0000000    20.0000000

!> used when you want to study the projections on the orbital for each band
!SELECTEDORBITALS
!1  ! NumberofSelectedOrbitals without spin degeneracy
!1  ! SelectedOrbitals indices without spin degeneracy


ATOM_POSITIONS
7                                  ! number of atoms for projectors
Cartesian                          ! Direct or Cartisen coordinate
Ca       0.0000000    0.0000000   5.6660562
Ca       2.0738422    0.0000000   8.1780499
Ca       4.1476843   -0.0000000  11.8245054
Ca       0.0000000    0.0000000  14.3364746
X        4.1476843    0.0000000  16.6364746
Y        0.0000000    0.0000000  10.0000000
Z        2.0738422    0.0000000   3.36605623

PROJECTORS
5 5 5 5 1 1 1        ! number of projectors
Ca  dxy dxz dyz dx2-y2 dz2
Ca  dxy dxz dyz dx2-y2 dz2
Ca  dxy dxz dyz dx2-y2 dz2
Ca  dxy dxz dyz dx2-y2 dz2
X   s
Y   s
Z   s

SURFACE
 0  0  1
 1  0  0
 0  1  0

KPATH_BULK            ! k point path
2              ! number of k line only for bulk band
M     -0.50000   0.00000   0.00000    GAMMA   0.00000   0.00000   0.00000
GAMMA  0.00000   0.00000   0.00000    M       0.50000   0.00000   0.00000

WANNIER_CENTRES
Cartesian
 0.920736, -1.781454,  6.738445
-1.906554, -0.010149,  6.739080
 0.669589,  1.788918,  5.350847
 0.725767, -0.005035,  5.546548
-0.521223,  0.006930,  5.658785
 2.017108, -0.001596,  8.899225
 2.126162, -0.000212,  8.298586
 2.037485,  0.000730,  8.294990
 2.873653, -0.005691,  7.345444
 1.518250,  0.009195,  7.406454
 4.191378, -0.001407, 11.325227
 4.094861, -0.000207, 11.701607
 4.193074,  0.000539, 11.702896
 3.378020, -0.007654, 12.673166
 4.693167,  0.011665, 12.624035
-0.916149, -1.778409, 13.258846
 1.899451, -0.011790, 13.255931
-0.677189,  1.786653, 14.606000
-0.720036, -0.006723, 14.454471
 0.519821,  0.009320, 14.342295
 0.050720, -0.001267, 15.711316
-0.014213, -0.001097,  9.781778
-0.046065, -0.000891,  4.281075

And this is the last few lines of the WT.out file:

  << Read Hmn_R.data successfully

 >> start of calculating the Hofstader butterfly
 Magnetic field B in Tesla that makes the flux through
 the magnetic supercell to be one quantum flux :     0.10364412E+05
 Magnetic field B in Tesla that fits to Magp :     0.10364412E+07
 Magnetic field Bx, By=         0.00000000        0.00000000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
In LandauLevel_B  ib/Nmag         1  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag         9  /       100 time elapsed:        0.0s time left:        0.2s
In LandauLevel_B  ib/Nmag        17  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        25  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        33  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        41  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        49  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        57  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        65  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        73  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        81  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        89  /       100 time elapsed:        0.0s time left:        0.0s
In LandauLevel_B  ib/Nmag        97  /       100 time elapsed:        0.0s time left:        0.0s

And this is the error message:

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 257918 RUNNING AT cpu0074
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

It would be great if you could help me.
Thank you in advance.

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