TOMBO Ver.2 Manual

3.2 INPUT.inp 34
Whether the subtraction of a polynomial from AO is performed or not depends on the
norm of the original AO outside the atomic sphere. If this norm exceeds q_min_mod,
the subtraction is performed. q_min_mod can be set in INPUT.inp. The default value of
q_min_mod is 1 × 10 −4 .
3.2.20 icontinue
continue job to TDDFT dynamics or to one-shot GW.
Frag to continue to the previous calculation by skipping the LDA SCF Loop. Set 0
[default] to perform a new calculation or 1 to skip the LDA SCF Loop.
3.2.21 isphcut
Coulomb spherical cut (available for isolated systems only).
-1 : Flag to truncate Coulomb potential tail at half of the lattice constant;
0 : (default) not to truncate.
3.2.22 iTotalE
Total Energy calculation.
To calculate SCF (LDA, HF, or self-consistent GW) Total Energy, set iTotalE = 1, but
otherwise set iTotalE = 0 [default].
3.2.23 lpri
Output detailed information of calculations in ISYS.out.
Either 1 [on] or 0 [off] should be set. Default value of lpri is 0.
3.2.24 nspin
Number up spin electrons minus number of down spin electrons.
For the spin polarized system, one can set nspin = 1 for spin doublet. nspin = 2 for spin
triplet, ... nspin = # for spin (# + 1) multiplet in INPUT.inp. Its default value is nspin = 0. In
order to treat an antiferromagnetic system having zero total magnetic moment, one should
write nspin = -1 in INOUT.inp and simultaneously, one may write the spin magnetic moment
of each atom as m 1 or m -1 at the right of the atomic coordinate in COORDINATES.inp.
(nspin = -1 can be used together with iExcite = 1, 2, ...)