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deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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There are some variables in INPUT file should be updated. #502

Closed dyzheng closed 2 years ago

dyzheng commented 2 years ago

Background

In ABACUS, we use INPUT file to choose what we want the program to do.

  1. There are some variables don't have output in OUT.suffix/INPUT file, user can use this file to check all inputing variables.
  2. There are some variables don't have description in documentation, user can read these notes to know how to set INPUT file.
  3. There are some variables don't have right response for wrong input, which can tell user how to modify.
  4. There are some names of variables should be modified to have suitable meaning.

I will list them in comment later.

dyzheng commented 2 years ago
  1. There are some variables don't have output in OUT.suffix/INPUT file, user can use this file to check all inputing variables.
    • seed
    • wannier_card
    • NNKP
    • seed_sto(out of plan)
    • emax_sto(out of plan)
    • emin_sto(out of plan)
    • stotype(out of plan)
    • lda_plus_u
    • ion_dynamics
    • gamma_only_local
    • ecutrho
    • ncx
    • ncy
    • ncz
    • nx
    • ny
    • nz
    • bx
    • by
    • bz
    • diago_david_ndim
    • nb2d
    • nbspline
    • out_md_control
    • occupations
    • degauss
    • mixing_type
    • restart_mode
    • start_pot
    • out_r_matrix
    • b_coef
    • q_direct
    • atom_mag
    • n_mag_at
    • soc_lambda
    • angle1 (remove it)
    • exx_schwarz_threshold
    • exx_cauchy_threshold
    • exx_opt_orb_tolerence
    • dft_plus_u
    • orbital_corr
    • hubbard_u
    • hund_j
    • omc
    • yukawa_potential
    • yukawa_lambda
    • dftu_type
    • double_counting
dyzheng commented 2 years ago
  1. There are some variables don't have description in documentation, user can read these notes to know how to set INPUT file.
    • symmetry_prec
    • wannier_card
    • NNKP
    • mlwf_flag
    • nche_sto(out of plan)
    • seed_sto(out of plan)
    • emax_sto(out of plan)
    • emin_sto(out of plan)
    • stotype(out of plan)
    • nbands_sto(out of plan)
    • opt_epsilon2
    • opt_nbands
    • lda_plus_u
    • ion_dynamics
    • gamma_only_local
    • ecutrho
    • ncx
    • ncy
    • ncz
    • bx
    • by
    • bz
    • diago_cg_prec
    • vh_in_h
    • vxc_in_h
    • vion_in_h
    • out_md_control
    • degauss
    • restart_mode
    • out_r_matrix
    • dos_emin_ev
    • dos_emax_ev
    • b_coef
    • selinv_npole(out of plan)
    • selinv_temp(out of plan)
    • selinv_gap(out of plan)
    • selinv_delta(out of plan)
    • selinv_mu(out of plan)
    • selinv_threshold(out of plan)
    • selinv_niter(out of plan)
    • spectral_type
    • spectral_method
    • eels_method
    • absorption_method
    • kernel_type
    • system_type
    • eta
    • domega
    • nomega
    • ecut_chi
    • q_start
    • q_direct
    • np
    • out_epsilon
    • out_chi
    • out_chi0
    • fermi_level
    • coulonb_cutoff
    • intrasmear
    • shift
    • metalcalc
    • eps_degauss
    • kmesh_interpolation
    • qcar
    • ocp
    • ocp_set
    • supercell_scale (lcao_box)
    • atom_mag
    • n_mag_at
    • noncolin
    • lspinorb
    • soc_lambda
    • angle1(out of plan)
    • exx_separate_loop
    • exx_hybrid_step
    • td_dr2
    • td_dt
    • td_force_dt
    • td_val_elec_01
    • td_val_elec_02
    • td_val_elec_03
    • td_vext
    • td_vext_dire
    • td_timescale
    • td_vextout
    • td_dipoleout
    • restart_save
    • restart_load
    • yukawa_potential
    • yukawa_lambda
    • dftu_type
    • double_counting
dyzheng commented 2 years ago

Noted by @dyzheng : mlwf_flag,"turn MLWF on or off" is not actually used now. Applied by @mohanchen : "mlwf_flag" can be deleted.

dyzheng commented 2 years ago

Noted by @dyzheng : "lda_plus_u" is conflict with "dft_plus_u" and is not actually used now. I will delete it.

dyzheng commented 2 years ago

Noted by Jin Gan : "wannier_card" is not used now, it will be deleted later. But in ABACUS, wannier_card is still working now!!! Who can give any idea what does this variable do? @mohanchen

"NNKP" is name of wannier90 output file and would be used by ABACUS, in INPUT, key word is "nnkpfile".

dyzheng commented 2 years ago

Noted by Lin Peize : restart_save : store charge density file and H matrix file every scf step for restart, default false. restart_load : restart from stored density file and H matrix file , default false. I will add description to documentation.

dyzheng commented 2 years ago

Noted by Qu Xin : yukawa_potential : this variable is option for yukawa potential, if open , U and J parameters will be automatic computed. yukawa_lambda: not open for user now, new type of method for plus U would be added in future. dftu_type : not open for user now, new type of method for plus U would be added in future. double_counting : not open for user now, new type of method for plus U would be added in future.

dyzheng commented 2 years ago

Noted by Li Pengfei for : spectral_type spectral_method kernel_type eels_method absorption_method system_type eta domega nomega ecut_chi qstart q_direction nq out_epsilon out_chi out_chi0 fermi_level coulomb_cutoff kmesh_interpolation qcar ocp ocp_set supercell_scale(lcao_box) epsilon.pdf

dyzheng commented 2 years ago

Noted by @dyzheng : atom_mag is not used now, delete it. n_mag_at is not used now, delete it.

521 finish it。

dyzheng commented 2 years ago

Noted by @dyzheng : noncolin : 1 for non-collinear-spin is calculated, 0 for only collinear-spin along z-axis. lspinorb : 1 for spin-orbit coupling effect, demand for full-relativistic pseudopotential files; 0 for no computing spin-orbit coupling effect, supporting both scalar-relativistic and full-relativistic pseudopotential files. soc_lambda : user can choose how to modulate SOC effect, range in (0,1)

dyzheng commented 2 years ago

Noted by @dyzheng : dos_emin_ev : not used now, maybe we can use it to specify minimum energy of DOS file. dos_emax_ev : not used now, maybe we can use it to specify maximum energy of DOS file. b_coef : gauss b coefficeinet(default=0.07) for DOS calculation.

dyzheng commented 2 years ago

Noted by @dyzheng : ncx = nx ncy = ny ncz = nz these variables are still in discussing, no extra modify for them. 588ec21a20c1c2798c58e58c0f466a1

dyzheng commented 2 years ago

merged by Issue #203

First of all, we will need some short explanation or (preferably) some documentation on the input variables regarding: DFT+U Hybrid functional Spectrum TDDFT

Secondly, there are a few variables that seems are either not implemented yet or already obsolete:

mlwf_flag diago_cg_prec restart_mode restart_save restart_load input_error mdoutputpath

Also, the variable lmaxmax sets an upper bound for l channels in atomic orbital basis set, is there a particular reason for doing so?