You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I am doing LDA+DMFT calculation for compound having Hexagonal structure. I have prepared case.indmftproj file which is given below
3 ! Nsort
1 1 3 ! Mult(Nsort)
3 ! lmax
complex ! choice of angular harmonics
1 0 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
complex ! choice of angular harmonics
1 1 2 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) !
0 ! SO flag
complex ! choice of angular harmonics
1 1 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
-2.0 2.0 ! t2g + eg + Op
0.69162
After running dmftproj I am getting this error:
computer@computer:~/spectra_calcuation$ dmftproj
Welcome in DMFTPROJ: PROJECTION TO LOCALIZED BASIS
This prgm will build the Wannier projectors to the
localized orbitals of an atom onto which DMFT will be applied.
You are performing a computation
without Spin-Orbit.
using Paramagnetic Wien2k input files.
Sorts of atoms = 3
Equivalent sites per each sort: 1 1 3
For the sort 1 :
The orbital l= 0 is included.
For the sort 2 :
The orbital l= 0 is included.
The orbital l= 1 is included.
The orbital l= 2 is included.
For the sort 3 :
The orbital l= 0 is included.
The orbital l= 1 is included.
The Eigenstates are projected in an energy window from -2.00000 Ry to 2.00000 Ry around the Fermi level.
Basis representation for each sort.
For the sort 1 :
The atomic sort 1 is studied in the complex basis representation.
For the sort 2 :
The atomic sort 2 is studied in the complex basis representation.
For the sort 3 :
The atomic sort 3 is studied in the complex basis representation.
Precisions about correlated orbitals.
For the sort 1 :
No orbital is included as correlated.
For the sort 2 :
The whole orbital l= 2 is included as correlated.
For the sort 3 :
No orbital is included as correlated.
Symmetry operations of the system
Number of Symmetries = 24
Properties of the symmetry operations :
alpha, beta, gamma are their Euler angles.
iprop is the value of their determinant.
I am doing LDA+DMFT calculation for compound having Hexagonal structure. I have prepared case.indmftproj file which is given below
3 ! Nsort
1 1 3 ! Mult(Nsort)
3 ! lmax
complex ! choice of angular harmonics
1 0 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
complex ! choice of angular harmonics
1 1 2 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) !
0 ! SO flag
complex ! choice of angular harmonics
1 1 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
-2.0 2.0 ! t2g + eg + Op
0.69162
After running dmftproj I am getting this error:
computer@computer:~/spectra_calcuation$ dmftproj
Welcome in DMFTPROJ: PROJECTION TO LOCALIZED BASIS
This prgm will build the Wannier projectors to the
localized orbitals of an atom onto which DMFT will be applied.
You are performing a computation
without Spin-Orbit.
using Paramagnetic Wien2k input files.
Sorts of atoms = 3
Equivalent sites per each sort: 1 1 3
For the sort 1 :
The orbital l= 0 is included.
For the sort 2 :
The orbital l= 0 is included.
The orbital l= 1 is included.
The orbital l= 2 is included.
For the sort 3 :
The orbital l= 0 is included.
The orbital l= 1 is included.
The Eigenstates are projected in an energy window from -2.00000 Ry to 2.00000 Ry around the Fermi level.
Basis representation for each sort.
For the sort 1 :
The atomic sort 1 is studied in the complex basis representation.
For the sort 2 :
The atomic sort 2 is studied in the complex basis representation.
For the sort 3 :
The atomic sort 3 is studied in the complex basis representation.
Precisions about correlated orbitals.
For the sort 1 :
No orbital is included as correlated.
For the sort 2 :
The whole orbital l= 2 is included as correlated.
For the sort 3 :
No orbital is included as correlated.
Symmetry operations of the system
Number of Symmetries = 24
Properties of the symmetry operations :
alpha, beta, gamma are their Euler angles.
iprop is the value of their determinant.
SYM.OP. alpha beta gamma iprop
1 0.0 0.8 0.0 0
2 0.0 1.9 0.0 0
3 0.0 0.1 0.0 0
4 0.0 0.5 0.0 0
5 0.0 1.8 0.0 0
6 0.0 0.2 0.0 0
7 0.0 0.5 0.0 0
8 0.0 1.9 0.0 0
9 0.0 0.2 0.0 0
10 0.0 0.6 0.0 0
11 0.0 2.0 0.0 0
12 0.0 0.2 0.0 0
At line 95 of file /home/raja/TRIQS/TRIQS-master/pytriqs/Wien2k/dmftproj/setsym.f (unit = 8, file = 'final_1.dmftsym')
Fortran runtime error: Bad value during floating point read
The text was updated successfully, but these errors were encountered: