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