CASINO manual - Theory of Condensed Matter

1.3 1
2.0 1
2.1 0
END PLANE-WAVE TERM
START GAUSSIAN TERM
Number of Gaussians
3
Fit to exponential
F
Parameter ;
Optimizable (0=NO; 1=YES)
0.132550237642873 1 ! g_1,1
0.534558971701745 1 ! exp_1,1
-0.193823021668688 1 ! g_2,1
1.057634525976201 1 ! exp_2,1
0.532728037567208 1 ! g_3,1
1.821074256123948 1 ! exp_3,1
END GAUSSIAN TERM
START POLYNOMIAL TERM
Order of polynomials
3
Truncation Order of polynomial
3
Parameter ;
Optimizable (0=NO; 1=YES)
0.774223432432566 1 ! L_p
0.345435431123389 1 ! alpha_0,1
6.477832908479002 1 ! alpha_2,1
5.666348347747839 1 ! alpha_3,1
END POLYNOMIAL TERM
START SLATER TERM
Order of S-type expansion
1
Order of P-type expansion
1
Parameter ;
Optimizable (0=NO; 1=YES)
0.999999304258297 0 ! S_c_1,1
1.12494764624888 1 ! S_a_1,1
1.29982910271845 1 ! S_b_1,1
0.000000000000000E+000 0 ! P_c_1,1,1
0.000000000000000E+000 0 ! P_c_2,1,1
1.004203030584676E-003 1 ! P_c_3,1,1
0.872921256476300 1 ! P_a_1,1
0.971277687984812 1 ! P_b_1,1
END SLATER TERM
END PAIRING
7.5 Pseudopotential file: xx pp.data
casino can carry out all-electron or pseudopotential calculations, but it is normally advantageous
to replace the core electrons by a pseudopotential. casino will automatically treat an atom as allelectron
unless there exists a pseudopotential file xx pp.data in the directory in which casino is run,
where xx is the symbol for the element in question in lower case. This file contains the different angular
momentum components of the pseudopotential given on a radial grid and some auxiliary information
in the following format:
LSDA Pseudopotential in real space for Si
Atomic number and pseudo-charge
14 4d0
Energy units (rydberg/hartree/ev):
rydberg
Angular momentum of local component (0=s,1=p,2=d.)
1
NLRULE override (1) VMC/DMC (2) config gen (0 ==> input/default value)
0 0
Number of grid points
2476
70