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- &CONTROL
- prefix = "migration",
- restart_mode = "from_scratch",
- wf_collect = .TRUE.,
- outdir = "./scratch/",
- pseudo_dir = "./pseudopotentials.d",
- /
- &SYSTEM
- nosym = .TRUE.,
- ibrav = 0,
- celldm(1) = 9.4205D0,
- nat = 27,
- ntyp = 1,
- ecutwfc = 25.D0,
- ecutrho = 200.D0,
- nspin = 2,
- starting_magnetization = 0.2,
- occupations = "smearing",
- degauss = 0.03,
- smearing = "m-p",
- /
- &ELECTRONS
- diago_david_ndim = 3,
- conv_thr = 1.0D-8,
- mixing_mode = "local-TF",
- mixing_beta = 0.3D0,
- !tqr=.true.
- /
- ATOMIC_SPECIES
- Ni 1.0 Ni-pbe-us.van
- ATOMIC_POSITIONS bohr
- Ni 2.439517811 17.638856161 3.821747010
- Ni 4.846478293 13.554044534 3.706780995
- Ni 7.155630272 9.467729629 3.858729832
- Ni 4.815605572 21.701436249 3.811182901
- Ni 7.174913802 17.593099934 3.740003759
- Ni 9.583597077 13.523783949 3.733828854
- Ni 11.876375223 17.663300748 3.843058304
- Ni 14.231685096 13.568494164 3.786619345
- Ni 16.581686335 9.479236118 3.800600054
- Ni 2.321936411 14.988202853 -0.043141977
- Ni 4.696666302 10.888860445 -0.032404402
- Ni 7.039480132 6.820140430 -0.011147830
- Ni 4.675740433 19.054980558 -0.021466924
- Ni 7.058491010 14.968656678 -0.068488067
- Ni 9.380392234 10.882527495 -0.043347197
- Ni 11.750313530 14.998409511 -0.051923032
- Ni 14.092167541 10.900993598 -0.013313201
- Ni 16.467812943 6.805087208 -0.021769523
- Ni 4.710250001 16.316784615 -3.845903015
- Ni 7.065375001 12.237588474 -3.845903015
- Ni 9.420500001 8.158392334 -3.845903015
- Ni -2.355125000 20.395980850 -3.845903015
- Ni 9.420500001 16.316784615 -3.845903015
- Ni 2.355125002 12.237588474 -3.845903015
- Ni 7.062224016 20.395980850 -3.845903015
- Ni 11.772474017 12.237588474 -3.845903015
- Ni 14.127599017 16.316784615 -3.845903015
- K_POINTS automatic
- 2 2 1 0 0 0
- CELL_PARAMETERS { hexagonal }
- 1.50000 0.00000000000000000000 0.00000
- -0.75000 1.29903810567665797012 0.00000
- 0.00000 0.00000000000000000000 2.20000
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