&GLOBAL
PROJECT Ni_inp_test
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND Ni
ELEMENT Ni
BASIS_SET DZV-GTH-PADE-q18
POTENTIAL GTH-PADE-q10
&END KIND
&CELL
A 30.00000 0.000000 0.000000
B 0.000000 30.00000 0.000000
C 0.000000 0.000000 30.00000
&END CELL
&COORD
Ni 0.000000000 0.000000000 0.000000000
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
NGRIDS 4
CUTOFF 300
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL
***
This also converges and yields a total energy E2=-34.555 a.u.
Hence, my questions:
1. Is this even the correct way of calculating what I want, including the energy calculations, XC functional, and basis?
2. Should the spin properties be explicitly set in the input? There are none now.
3. Am I setting up the FCC lattice correctly (first input file)? My translation vectors are set by the ABC values, but I have no idea whether this is right.
4. If the first simulation yields the total energy of the system and the FCC lattice implies 12 nearest neighbors, then removing the center would change the total energy by (E1-E2)/6, which isn't the experimental -4.4 eV. Am I completely off track here? :)
Thanks a lot!