help_lmfjobgw.org

INFO: Ubuntu 20.04.4 LTS \n \l INFO: GNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 INFO: -O2 -g -fimplicit-none -finit-integer=NaN -finit-real=NaN -JOBJ.gfortran -IOBJ.gfortran INFO: MATH: -lmkl_rt INFO: git: commit 6993fd7f7ec072432c0aadda58f622017f0063fb INFO: : Author: Takao Kotani <[email protected]> INFO: : Date: Thu Feb 9 19:31:40 2023 +0900 INFO: linked at Fri Feb 10 08:16:46 JST 2023 ===START LMFGWD with === mpisize= 1 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_RDSIG opt i4 1, 1 default= 1 Controls how self-energy is added to local exchange correlation functional: 0: do not read Sigma 1(or not zero): read sigm=Sigma-Vxc. Default now 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_PMIN opt r8v 10, 1 Global minimum in fractional part of P-functions. Enter values for l=0..: 0: no minimum constraint #: with #<1, floor of fractional P is # 1: use free-electron value as minimum HAM_PMAX opt r8v 10, 1 Global maximum in fractional part of P-functions. Enter values for l=0..: 0: no maximum constraint #: with #<1, ceiling of fractional P is # 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 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, pwmode is switched to be 1 HAM_PWEMIN opt r8 1, 1 default= 0 Include APWs with energy E > PWEMIN (Ry) 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 symmetry — Parameters for species data —

• The next four tokens apply to the automatic sphere resizer

SPEC_SCLWSR opt r8 1, 1 default= 0 Scales sphere radii, trying to reach volume = SCLWSR * cell volume SCLWSR=0 turns off this option. Add 10 to initially scale non-ES first; or 20 to scale ES independently. SPEC_OMAX1 opt r8v 3, 1 default= 0 0 0 Limits max sphere overlaps when adjusting MT radii SPEC_OMAX2 opt r8v 3, 1 default= 0 0 0 Sphere overlap constraints of second type SPEC_WSRMAX opt r8 1, 1 default= 0 If WSRMAX is nonzero, no sphere radius may exceed its value

• The following tokens are input for each species. Data sandwiched between successive occurences of token ATOM apply to one species.

  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 energy — Parameters for site —

• The following tokens are input for each site. Data sandwiched between successive occurences of token ATOM apply to one site. Alternatively, all site data can be read in via the SITE file.

  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 — Parameters for Brillouin zone integration — BZ_NKABC opt 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:discrete — Parameters for Ewald sums — EWALD_AS opt r8 1, 1 default= 2 Ewald smoothing parameter EWALD_TOL opt r8 1, 1 default= 0.100D-07 Ewald tolerance EWALD_NKDMX opt i4 1, 1 default= 3000 Ewald tolerance =============================================== 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 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 Exit 0 procid 0