Dear pw_forum users, I am trying to plot the density of wannier functions
with cp.x. I couldn't find any example, can someone provide me a sample input
file? Mine that is edited according to the input parameters description seem
not correct. Thank you very much.
Best regard, Jinfan
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&CONTROL calculation = "cp-wf", restart_mode = "restart",
nstep = 100, iprint = 100, isave = 100, dt
= 4.D0, ndw = 53, etot_conv_thr = 1.D-16,
ekin_conv_thr = 1.D-16, prefix = "h2o_mol", pseudo_dir =
"/home/jinfchen/espresso502/pseudo", outdir = "./", / &SYSTEM
ibrav = 1, celldm(1) = 20.0, nat = 3, ntyp = 2,
ecutwfc = 25.D0, nr1b = 10, nr2b = 10, nr3b = 10,/ &ELECTRONS emass
= 350.D0, emass_cutoff = 3.D0, ortho_eps = 5.D-8,
ortho_max = 250, electron_dynamics = "damp", electron_damping
= 0.15, / &IONS ion_dynamics = "none", / &WANNIER calwf=1 nwf=4
adapt = .true., nsteps = 10, / PLOT_WANNIER 1 2 3 4
ATOMIC_SPECIES O 16.D0 O_US.van H 2.D0 H_US.van ATOMIC_POSITIONS (bohr)
O 10.0000 10.0000 10.000 H 11.7325 9.6757 10.000 H
9.6757 11.7325 10.000
----------------------------------------------------------------------------------------CHEN
JinfanSchool of Energy and EnvironmentCity University of Hong KongKowloon,
Hong Kong
SAR----------------------------------------------------------------------------------------
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