This is an input help described in ctrl for lmf
Token Input cast (size,min) --------------------------
IO_VERBOS opt i4 1, 1 default= 30
Verbosity for printout. Set from the command-line with --pr=xxx
IO_TIM opt i4v 2, 1 default= 1 1
Turns CPU timing log. Value sets tree depth.
Optional 2nd arg prints CPU times as routines execute.
Args may be set through command-line: --time=#1,#2
STRUC_ALAT reqd r8 1, 1 Units of length (a.u.)
STRUC_NBAS reqd i4 1, 1 Size of basis
STRUC_PLAT reqd r8v 9, 9 Primitive lattice vectors
STRUC_DALAT opt r8 1, 1 default= 0
added to alat after reading inputs (only affecting to SPEC_ATOM_R/A case)
OPTIONS_HF opt lg 1, 1 default= F
T for non-self-consistent Harris
HAM_NSPIN opt i4 1, 1 default= 1
Set to 2 for spin polarized calculations
HAM_REL opt i4 1, 1 default= 1
relativistic switch
0 for nonrelativistic Schrodinger equation
1 for scalar relativistic Schrodinger equation
2 for Dirac equation
* To read the magnetic parameters below, HAM_NSPIN must be 2
HAM_SO opt i4 1, 1 default= 0
Spin-orbit coupling (for REL=1)
0 : no SO coupling
1 : Add L.S to hamiltonian
2 : Add Lz.Sz only to hamiltonian
HAM_SOCAXIS opt r8v 3, 3 default= 0 0 1
SOC axis! 0,0,1(default) or 1,1,0 only effective for HAM_SO=1
HAM_GMAX reqd r8 1, 1
Energy cutoff for plane-wave mesh
* If token is not parsed, attempt to read the following:
HAM_FTMESH reqd i4v 3, 1
No. divisions for plane-wave mesh along each of 3 lattice vectors.
Supply one number for all vectors or a separate number for each vector.
HAM_TOL opt r8 1, 1 default= 0.100D-05
w.f. tolerance for FT mesh
HAM_FRZWF opt lg 1, 1 default= F
Set to freeze augmentation wave functions for all species
HAM_FORCES opt i4 1, 1 default= 0
Controls the ansatz for density shift in force calculation.
-1 no force: no shift
1 free-atom shift 12 screened core+nucleus
HAM_XCFUN opt i4 1, 1 default= 2
Specifies local exchange correlation functional:
1 for Ceperly-Alder (VWN)
2 for Barth-Hedin (ASW fit)
103 for PBE-GGA (use xcpbe.F in ABINIT
HAM_ScaledSigma opt r8 1, 1 default= 1
=\alpha_Q for QSGW-LDA hybrid. \alpha \times (\Sigma-Vxc^LDA) is added to LDA/GGA Hamiltonian.
HAM_EWALD opt lg 1, 1 default= F
Make strux by Ewald summation
HAM_OVEPS opt r8 1, 1 default= 0.100D-06
Diagonalize hamiltonian in reduced hilbert space,
discarding part with evals of overlap < OVEPS
HAM_PWMODE opt i4 1, 1 default= 0
Controls APW addition to LMTO basis. Use 11 usually.
1s digit:
LMTO basis only
Mixed LMTO+PW
PW basis only
10s digit:
PW basis G is given at q=0
PW basis q-dependent. |q+G| cutoff
(for jobgw=1, lmf automatically set PWMODE=11) HAM_PWEMAX opt r8 1, 1 default= 0
Include APWs with energy E < PWEMAX (Ry)
HAM_READP opt lg 1, 1 default= F
Read Pnu and PZ (b.c. of radial func) from atmpnu.*(by lmfa) when we have no rst file
HAM_V0FIX opt lg 1, 1 default= F
Fix potential of radial functions-->Fix radial func. if READP=T together
HAM_PNUFIX opt lg 1, 1 default= F
Fix b.c. of radial functions
SYMGRP opt chr 1, 0
Generators for symmetry group
SYMGRPAF opt chr 1, 0
One (or multiple) Extra Generator for adding anti ferro symmetrySPEC_ATOM
The following tokens are input for each species. See examples.
SPEC_ATOM reqd chr 1, 0
Species label
SPEC_ATOM_Z reqd r8 1, 1
Atomic number
SPEC_ATOM_R reqd r8 1, 1
Augmentation sphere radius rmax
* If token is not parsed, attempt to read the following:
SPEC_ATOM_R/W reqd r8 1, 1
rmax relative to average WS radius
* If token is not parsed, attempt to read the following:
SPEC_ATOM_R/A reqd r8 1, 1
rmax ratio to alat
SPEC_ATOM_A opt r8 1, 1 default depends on other input
Radial mesh point spacing parameter
SPEC_ATOM_NR opt i4 1, 1 default= 51
Number of radial mesh points
SPEC_ATOM_RSMH reqd r8v 10, 1
Smoothing radii for basis. Gives l-cut max for base
SPEC_ATOM_EH reqd r8v 10, 0
Kinetic energies for basis
SPEC_ATOM_RSMH2 opt r8v 10, 1
Basis smoothing radii, second group
SPEC_ATOM_EH2 opt r8v 10, 0
Basis kinetic energies, second group
SPEC_ATOM_LMX opt i4 1, 1 default= 10
optional l-cutoff for basis
SPEC_ATOM_LMXA opt i4 1, 1 default depends on other input
l-cutoff for augmentation
SPEC_ATOM_LMXL opt i4 1, 1 default depends on other input
lmax for which to accumulate rho,V in sphere
SPEC_ATOM_P opt r8v 1, 1 default= 0
Starting log der. parameters for each l
SPEC_ATOM_Q opt r8v 1, 1 default= 0
Starting valence charges for each l channel.
Q do not include semicore(PZ) electrons.
Charge configuration is shown by lmfa
WARN: This version cannot treat two valence channels
per l (Q for a l-channl is zero if the l is with PZ).
This causes a problem typically in Li; then we
can not treat both of PZ=1.9 and P=2.2 as valence.
To avoid this, use Q=0,1 together. This trick supply an
electron to 2p channel; this trick works fine.
SPEC_ATOM_MMOM opt r8v 1, 1 default= 0
Starting mag. moms for each l channel.
For a chanel with PZ, this is enforced to be zero.
See explanation for SPEC_ATOM_Q.
SPEC_ATOM_NMCORE opt i4 1, 1 default= 0
spin-averaged core: jun2012takao
0(default): spin-polarized core
1 : spin-averaged core density is from spin-averaged potential
SPEC_ATOM_PZ opt r8v 1, 1 default= 0
Starting semicore log der. parameters
Add 10 to attach Hankel tail
SPEC_ATOM_LFOCA opt i4 1, 1 default depends on other input
FOCA switch 0(within MT):=1(frozenCore). Default: 1 for z>8;0 for z<=8
SPEC_ATOM_KMXA opt i4 1, 1 default= 3
k-cutoff for projection of wave functions in sphere.
SPEC_ATOM_RSMA opt r8 1, 1 default depends on other input
Smoothing for projection of wave functions in sphere.
input<0 => choose default * -input
SPEC_ATOM_IDMOD opt i4v 1, 1 default= 0
idmod=0 floats P to band CG, 1 freezes P, 2 freezes enu
SPEC_ATOM_CSTRMX opt lg 1, 1 default= F
Set to exclude this species when automatically resizing sphere radii (SCLWSR>0)
SPEC_ATOM_FRZWF opt lg 1, 1 default= F
Set to freeze augmentation wave functions for this species
* ... The next three tokens are for LDA+U
SPEC_ATOM_IDU opt i4v 4, 1 default= 0 0 0 0
LDA+U mode: 0 nothing, 1 AMF, 2 FLL, 3 mixed; +10: no LDA+U if sigm.* exist
SPEC_ATOM_UH opt r8v 4, 1 default= 0 0 0 0
Hubbard U for LDA+U
SPEC_ATOM_JH opt r8v 4, 1 default= 0 0 0 0
Exchange parameter J for LDA+U
SPEC_ATOM_C-HOLE opt chr 1, 0
Channel for core hole
SPEC_ATOM_C-HQ opt r8v 2, 2 default= -1 0
Charge in core hole. Optional 2nd entry is moment of core hole:
Q(spin1) = full + C-HQ(1)/2 + C-HQ(2)/2
Q(spin2) = full + C-HQ(1)/2 - C-HQ(2)/2
SPEC_ATOM_EREF opt r8 1, 1 default= 0
Reference energy subtracted from total energySITE
- The following tokens are input for each site. See examples.
SITE_ATOM reqd chr 1, 0
Species label
SITE_ATOM_POS reqd r8v 3, 1
Atom coordinates, cartesian in alat
* If token is not parsed, attempt to read the following:
SITE_ATOM_XPOS reqd r8v 3, 1
Atom POS. fractional(POSCAR direct) coordinates
SITE_ATOM_RELAX opt i4v 3, 1 default= 1 1 1
relax site positions (lattice dynamics) or Euler angles (spin dynamics)
SITE_ATOM_AF opt i4 1, 1 default= 0
antiferro ID:=i and -i should be af-pair, we look for space-group operation with spin-flip
STR_RMAXS opt r8 1, 1
Radial cutoff for strux, in a.u.
* If token is not parsed, attempt to read the following:
STR_RMAX opt r8 1, 1 default= 0
Radial cutoff for strux, in units of avwParameters for Brillouin zone integration ---
BZ_NKABC reqd i4v 3, 1
No. qp along each of 3 lattice vectors.
Supply one number for all vectors or a separate number for each vector.
BZ_BZJOB opt i4v 3, 1 default= 0
0 centers BZ mesh at origin, 1 centers off origin
Supply one number for all vectors or a separate number for each vector.
BZ_METAL opt i4 1, 1 default= 3
0 insulator only; 3 for metal (2 is for maintenance)
BZ_TETRA opt lg 1, 1 default= T
Tetrahedron integration
BZ_N opt i4 1, 1 default= 0
N>0: Polynomial order for Methfessel-Paxton sampling
N=0: Conventional Gaussian sampling
N<0: Broadening by Fermi-Dirac distribution
To be used in conjunction with W= ; see next
BZ_W opt r8 1, 1 default= 0.500D-02
If BZ_N>=0, Line broadening for sampling integratio
If BZ_N<0, Temperature for Fermi distribution (Ry)
BZ_ZBAK opt r8 1, 1 default= 0
Homogeneous background charge
BZ_SAVDOS opt i4 1, 1 default= 0
Choose 0(F) or 1(T): Write dos.tot.* file (settings are NPTS and DOS)
BZ_NPTS opt i4 1, 1 default= 2001
No. DOS points (sampling integration)
BZ_DOSMAX opt r8 1, 1 default= 2.940
Maximum energy to which DOS accumulated, relative to Efermi
BZ_EFMAX opt r8 1, 1 default= 5
Find evecs up to efmax
BZ_NEVMX opt i4 1, 1 default= 0
Find at most nevmx eigenvectors
If NEVMX=0, program uses internal default
If NEVMX<0, no eigenvectors are generated
BZ_FSMOM opt r8 1, 1 default depends on other input
Fixed-spin moment (fixed-spin moment method)
BZ_FSMOMMETHOD opt i4 1, 1 default= 0
Method of Fixed-spin moment 0:original 1:discreteParameters for Ewald sums ---
EWALD_TOL opt r8 1, 1 default= 0.100D-07
Ewald toleranceParameters for iterations ---
ITER_NIT opt i4 1, 1 default= 30
maximum number of iterations in self-consistency cycle
ITER_NRMIX opt i4 1, 1 default= 80
lmfa rseq max iter
ITER_MIX opt chr 1, 0
Mixing rules for charge mixing. Syntax:
A[nmix][,b=beta][,bv=betv][,n=nit][,w=w1,w2][,nam=fn][,k=nkill][;...] or
B[nmix][,b=beta][,bv=betv][,wc=wc][,n=#][,w=w1,w2][,nam=fn][,k=nkill]
ITER_CONV opt r8 1, 1 default= 0.100D-03
Tolerance in energy change from prior iteration for self-consistency
ITER_CONVC opt r8 1, 1 default= 0.100D-03
Tolerance in output-input charge for self-consistency
ITER_UMIX opt r8 1, 1 default= 0.500
Mixing parameter for densmat in LDA+U
ITER_TOLU opt r8 1, 1 default= 0
Tolerance for densmat in LDA+U
mmmixing parameters: A/B nmix wt: 0 -1 1.000000 1.000000 -9.000000 beta elin wc killj= 1.000000 -1.000000 0Parameters for dynamics and statics ---
DYN_MODE opt i4 1, 1 default= 0
0: no relaxation
4: relaxation: conjugate gradients
5: relaxation: Fletcher-Powell
6: relaxation: Broyden
DYN_NIT opt i4 1, 1 default= 1
maximum number of relaxation steps (statics) or time steps (dynamics)
DYN_HESS opt lg 1, 1 default= T
Read hessian matrix
DYN_XTOL opt r8 1, 1 default= 0.100D-02
Convergence criterion in displacements
XTOL>0: use length; <0: use max val; =0: do not use
DYN_GTOL opt r8 1, 1 default= 0
Convergence criterion in gradients
GTOL>0: use length; <0: use max val; =0: do not use
DYN_STEP opt r8 1, 1 default= 0.015
Initial (and maximum) step length
DYN_NKILL opt i4 1, 1 default= 0
Remove hessian after NKILL iterlmf console input
usage: lmf [--OPTION] [-var-assign] [extension]
usage: lmfgwd [--OPTION] [-var-assign] [extension]
--help List categories, tokens, and data program expects, and quit
--show Print control file after parsing by preprocessor,
and echo input data as read from the control file
--pr=#1 Set the verbosity (stack) to values #1
--time=#1[,#2] Print timing info to # levels (#1=summary; #2=on-the-fly)
-vnam=expr Define numerical variable "nam"; set to result of 'expr'
--jobgw=1 or 2 lmf-MPIK works as the GW driver (previous lmfgw-MPIK)
--quit=band, --quit=mkpot or --quit=dmat: Stop points. Surpress writing rst
NOTE: Read rst.* prior to atm.* file (No --rs options: 2022-6-20)
NOTE: Other command-line-options => Search "call cmdopt" in SRC/*/*.f90