[Wien] TiC.in1 and TiC.scf1
Leonardo Pisani
pisani at itp.uni-frankfurt.de
Tue Dec 9 19:25:29 CET 2003
Dear Wien Users,
the followings are the first 8 lines of the TiC.in1 input file :
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -4.35 0.005 STOP 1
1 -2.58 0.010 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.010 CONT 1
and the following the correspondent lines in TiC.scf1:
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.3000
APW+lo
E( 0)= -3.4675 E(BOTTOM)= -3.770 E(TOP)= -3.165
LOCAL ORBITAL
E( 1)= -1.7250 E(BOTTOM)= -2.180 E(TOP)= -1.270
APW+lo
E( 1)= 0.3000
LOCAL ORBITAL
E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000
APW+lo
Since the switch is set to 1, APW is used.
What are the "LOCAL ORBITAL" referring to?
And why 2 energies for the same l (angular momentum) if APW needs only 1
(LAPW needs 2 energies)?
Thank you in advance.
Leonardo Pisani.
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