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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.
The text was updated successfully, but these errors were encountered:
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:
And this is the last few lines of the WT.out file:
And this is the error message:
It would be great if you could help me.
Thank you in advance.
The text was updated successfully, but these errors were encountered: