[Pw_forum] Plot wannier function with cp.x

CHEN Jinfan cjinf_0614 at sina.com
Mon Dec 14 05:58:21 CET 2015


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
-------------------------------------------------------------------------------------------------------   &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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