.. _Manual: ====== Manual ====== Complete list of STATE input variables. Atomic unit is used unless otherwise specified. Click :any:`here ` for the legacy input manual. WF_OPT Type: character Default: DAV Description: Wave function optimization method. * DAV: Davidson * RMM: RMM-DIIS NLPROJ Type: character Default: RECIP Description: Method for the nonlocal pseudopotentials. * RECIP | G-SPACE: reciprocal space projection * REAL | R-SPACE: real space projection GEO_OPT Type: character Default: QMD Description: Geometry optimization method. * QMD: Quenched molecular dynamics (aka quick-min) * GDIIS: generalized DIIS method * FIRE: Fast Inertial Relaxation Engine (original) * FIRE_OLD|FIRE_IH: Fast Inertial Relaxation Engine (old implementation by Hamada) * FIRE2|FIRE2.0: Fast Inertial Relaxation Engine 2.0 * NEB: Nudged elastic band method to find saddle points and minimum energy paths * CINEB: Climbing-image NEB method (this keyword should be used only for the image to be climed or that at the transision state, not all the images) ION_DYN Type: character Default: none Description: Molecular dynamics method. * FTMD: Finite temperature molecular dynamics * ZTMD: Newtonian dynamics at 0 K * LANGEVIN: Langevin molecular dynamics RESTART Type: character Default: none Description: Use this keyword to restart the calculation. * None: wave funcitons, geometry, and velocity are read from the restart file * WF: wave function is read from the restart file * POS: geometry is read from the restart file * VEL: velocity is read from the restart file * NOS: Nose thermostat is read from the restart file * RESTART_FILE: geometry and velocities are read from the restart file ("restart.data"). Wave function are calculated from scratch if not specified. * GEOMETRY_FILE: geometry and velocities are read from the GEOMETRY file. Wave function are calculated from scratch if not specified. .. warning:: Be aware that using the keyword ``RESTART`` and ``ICOND`` may result in a conflict. It is recommended `not` to use these keywords at the same time. Also, ``RESTART`` and ``TASK`` cannot be used at the same time. See the ``TASK`` section for restart options. VIBRATION Type: character Default: none Description: Use this keyword to perform the vibrational mode analysis. A file 'nfvibrate.data' is required to specify the atomic displacements. PRINT_RHO Type: character Default: none Description: Use this keyword to print the charge density in real space. DOS Type: character Default: none Description: Use this keyword to print the total density of states. PDOS | AOLDOS Type: character Default: none Description: Use this keyword to print the density of states projected onto the atomic orbital. The &PDOS...&END block should be added. ALDOS Type: character Default: none Description: Use this keyword to performe the atomic layer resolved density of states analysis. COOP Type: character Default: none Description: Use this keyword to generate data for the COOP analysis. BAND Type: character Default: none Description: Use this keyword to perform the band structure analysis. STM_SIMPLE Type: character Default: none Description: Use this keyword to perform a simple STM simulation based on the Tersoff-Hamann theory. STM Type: character Default: none Description: Use this keyword to perform a precise STM simulation based on the Tersoff-Hamann theory. Need to add the &STM...&END block. TASK Type: character Default: none Description: This keyworkd is used to specify the task, but the keyword ``TASK`` can be omitted as above. Available options are as follows: * SCF | WF_OPT : SCF calculation * RESTART_SCF | RESTART_WF_OPT : Restarting the previous SCF calculation * NSCF : Non-SCF calculation * BAND : Band structure calculation * OPT | GEO_OPT : Structural optimization * RESTART_OPT | RESTART_GEO_OPT : Restarting the previous structural optimization * MD | FTMD : Finite temperature molecular dynamics (FTMD) * RESTART_MD | RESTART_FTMD : Restarting the previous FTMD simulation * ZTMD : Zero temperature molecular dynamics (ZTMD) * RESTART_ZTMD: Restarting the previous ZTMD simulation * NEB : Nudged elastic band (NEB) calculation * RESTART_NEB : Restarting the previous NEB calculation * CINBE : Climbing-image nudged elastic band (CINEB) calculation * RESTART_CINEB: Restarting the previous CINEB calculation * VIB : Vibrational mode analysis * RESTART_VIB: Restarting the previous vibrational mode analysis * VIB_DPL: Calculate and print the dipole moments in the z-direction at given atomic displacements * RESTART_VIB_DPL: Restartin the previous calculations of the dipole moments in the z-direction at given displacements * PRTRHO | PRTCHG : Print the charge density in real space * DOS : Print the total density of states * PDOS | AOLDOS : Print the density of states projected onto atomic orbital (AOLDOS) * PRTWFC | PRTWFN : Print wave function(s) in real space * PRTWFC_BAND | PRTWFN_BAND : Print wave function(s) in real space * COOP : Crystal orbital overlap population analysis (post-processing required) * ALDOS : Atomic layer resolved local density of states calculation * STM: Scanning tunneling microscopy (STM) simulation based on the Tersoff-Hamann theory * STM_SIMPLE: Simplified STM simulation based on the Tersoff-Hamann theory GMAX Type: real Default: none Description: Wave vector cutoff for the wave functions in the atomic unit. GMAX**2 corresponds to the cutoff energy in Rydberg. GMAXP Type: real Default: none Description: Wave vector cutoff for the (augmentation) charge in the atomic unit. GMAXP**2 corresponds to the cutoff energy in Rydberg. NTYP Type: integer Default: none Description: Number of atomic species NATM Type: integer Default: none Description: Number of atoms in the system. BRAVIS_TYPE | TYPE Type: integer Default: 0 Description: Type of Bravis lattice. * 0: SImple lattice * 1: Body-centered cubic * 2: Face-centered cubic * 3: A-centered lattice * 4: B-centered lattice * 5: C-centered lattice * 6: Rhombohedral lattice BRAVIS_LATTICE Type: character Default: Simple Description: Type of Bravis lattice. * SIMPLE: Simple lattice * BCC: Body-centered cubic * FCC: Face-centered cubic * A_CENTER: A-centered lattice * B_CENTER: B-centered lattice * C_CENTER: C-centered lattice * RHOMBO | TRIG: Rhombohedral lattice NSPG Type: integer Default: 1 Description: Space group number. Following space group numbers are used for 2D systems. * 1001: *p1* * 1002: *p2* * 1003: *p1m1* * 1004: *p1g1* * 1005: *c1m1* * 1006: *p2mm* * 1007: *p2mg* * 1008: *p2gg* * 1009: *c2mm* * 1010: *p4* CELL Type: real array Default: 0.0 0.0 0.0 0.0 0.0 0.0 Description: Lengths of first, second, and third vectors (A, B, and C), and angles (in degree) between, second and third, third and first, and first and second vectors (ALPHA, BEGA, GAMMA). These parameters define the basic lattice vectors of the *conventional* unit cell and the lattice vectors of the *primitive* lattice vectors used in the actual calculation depends on ``BRAVIS_TYPE`` or ``TYPE``. In this way, the first lattice vector :math:`a_1` is along the x-axis, the second lattice vector :math:`a_2` is in the xy plane, and the third vector :math:`a_3` is determined depending on the angle with :math:`a_1` and :math:`a_2`. KPOINT_MESH Type: integer array Default: 1 1 1 Description: K-point mesh along the first, second, and third reciprocal lattice vectors. KPOINT_SHIFT Type: character array Default: F F F Description: Shift for the k-points in the direction of the first, second, and third reciprocal lattice vectors. * F/OFF: non-shifted * T/ON: shifted KPOINT_SHIFT_OLD Type: integer array Default: 1 1 1 Description: Shift for the k-points in the direction of the first, second, and third reciprocal lattice vectors. K-point shifts according to the legacy input (M1, M2, and M3). * 1: non-shifted * 2: shifted KPOINTS Type: integer array Default: 1 1 1 1 1 1 Description: Combined keyword for k-point mesh and shift. COORD Type: character Default: CARTESIAN Description: Unit/format of atomic coordinates in the &ATOMIC_COORDINATES...&END block. * CRYSTAL: crystal (reduced) coordinate * CARTESIAN: cartesian coordinate * CONVENTIONAL: crystal (reduced) coordinate of the conventional unit cell * XYZ: atomic coordinates are given in the XMOL xyz format (Angstrom, NOT Bohr) NCORD Type: integer Default: 1 Description: Unit of atomic coordinates. * 0: crystal coordinate * 1: cartesian coordinate * 2: crystal coordinate (conventional unit cell) NINV Type: integer Default: 0 Description: Keyword to specify the inversion symmetry. * 1: with inversion symmetry * 0: no inversion symmetry ICOND Type: integer Default: 0 Description: Integer to define the calculation. * 0: Calculation of the wave functions from scratch * 1: Restart with the last wave functions * 2: Fixed charge calculation with the wave functions from scratch * 3: Fixed charge calculation with the last wave functions * 9: Generation of the charge density in real space * 10: Simple STM simulation based on the Tersoff-Hamann theory * 11: Generation of the soft-part of the charge density in real space * 12: Density of states calculation * 14: Partial density of states calculation * 15: Generation of the wave function in real space * 17: Crystal orbital overlap population analysis * 21: STM simulation based on the Tersoff-Hamann theory * 33: Atomic layer resolved density of states calculation INIPOS Type: integer Default: 0 Description: Restart option for the atomic positions * 0: From input * 1: From restart.data * 2: From GEOMETRY INIVEL Type: integer Default: 0 Description: Restart option for the velocities * 0: From input * 1: From restart.data * 2: From GEOMETRY ININOS Type: integer Default: 0 Description: Restart option for the Nose thermostat * 0: From input * 1: From restart.data INIACC Type: integer Default: 0 Description: Restart option for the accumulator * 0: From input * 1: From restart.data INITIALIZE Type: character Default: none Description: Initialization * WF: Wave functions are initialized (``ICOND=0``) * POS: Atomic positions are read from the input file (``INIPOS=0``) * VEL: Velocity is initialized (``INIVEL=0``) * NOSE: Nose variables are initialized (``ININOS=0``) * ACC: Accumulators are initialized (``INIACC=0``) NSCF Type: integer Default: 200 Description: Number of maximum SCF steps. NSTEP Type: integer Default: 200 Description: Number of maximu ionic steps. CPUMAX Type: real Default: 86400.0 Description: Max. CPU time in second. WAY_MIX | WAYMIX Type: integer Default: 6 Description: Integer to specify the mixing method. * 1: simple * 2: Broyden1 * 3: Broyden2 * 4: DFP * 5: Pulay * 6: Blugel MIX_WHAT Type: integer Default: 1 Description: Integer to specify the object to be mixed. * 1: Charge density * 2: Potential MIX Type: character Default: BLUGEL Description: Mixing scheme. * SIMPLE: simple mixing * BROYDEN: Broyden mixing * BROYDEN2: Broyden2 mixing * DFP: DFP mixing * PULAY: Pulay mixing * BLUGEL: Bluegel-Ishida mixing scheme MIXOBJ Type: character Default: CHARGE Description: Mixing object. * CHARGE: charge density * POTENTIAL: potential KBXMIX | NMIX TYpe: integer Default: 30 Description: Number of charges/potentials to be stored for the mixing. After ``KBXMIX`` iteration, the mixing information is reset. MIX_ALPHA Type: real Default: 0.7 Description: Mixing parameter. MIX_ALPHA_MIN | ALPHA_MIN Type: real Default: 0.0 Description: Minimum mixing parameter in the Kerker's initial approximation. LABMDA_RMM Type: real Default: 0.3 Description: Mixing parameter for the RMM-DIIS scheme. WIDTH Type: real Default: -0.001 Description: Smearing width. The 1st-order Hermite-Gaussiang smearing is used when the negative value is used (if < -10.0, tetrahedron method is used) When the variable ``SMEARING`` is set, positive ``WIDTH`` can be used. EDELTA Type: real Default: 1.e-9 Descritoin: Convergence threshold (Hartree/atom) for the total energy. NBZTYP Type: integer Default: 101 Description: Integeger to specfy which tetrahedron method is used. * 100: tetrahedron method with reduced G vectors * 101: linear corrected tetrahedron method with extended G vectors * 102: linear corrected tetrahedron method with reduced G vectors BZINT Type: character Default: none Description: Brillouin zone integration scheme. * TETRA: Linear tetrahedron method * TETRA_RED: Linear tetrahedron method with reduced G-vectors SMEARING Type: character Default: none Description: Smearing scheme. * FD: Fermi-dirac distribution function * MP | MP1 | HG1: Methfessel-Paxton Hermite-Gaussian function of the order 1 * MP2 | HG2: Methfessel-Paxton Hermite-Gaussian function of the order 2 * GA: Gaussian function * MV: Marzari-Vanderbilt cold smearing NEG Type: integer Default: none Description: Number of bands considered in the calculation. IMDALG Type: integer Default: 2 Description: Integer to specify the molecular dynamics algorithm. * -2: Langevin molecular dynamics simulation * -1: Molecular dynamics simulation at finite temperature * 1: Newtonian dynamics at zero temperature * 2: Geometry optimization by quenched molecular dynamics * 3: Vibrational mode analysis in harmonic approximation * 4: Geometry optimization by DIIS method * 5: Transition state search by GDIIS method * 6: Reaction path search by nudged elastic band method * 7: Reaction path search by clinmbing image nudged elastic band method DTIO Type: real Default: 50.0 Description: Time step for the molecular dynamics / geometry optimization. FORCCR | FMAX Type: real Default: none Description: Force threshold for the geometry optimization. ISTRESS Type: integer Default: 0 Description: If ISTRESS is set to 1, the stress tensor is calculated (not yet implemented). XCTYPE Type: character Default: ggapbe Description: Type of the exchange-correlation functional used. * ldapw91 (LDA) Perdew-Wang '92 * ggapbe (GGA) Perdew-Burke-Ernzerhof '96 * revpbe (GGA) revised PBE of Zhang and Yang * rpbe (GGA) revised PBE of Hammer ... Norskov * wc (GGA) Wu-Cohen GGA * pbesol (GGA) PBEsol of Perdew et al. * vdw-df/drsll (vdW-DF) vdW-DF(1) of Dion et al. * vdw-df2/lmkll (vdW-DF) vdW-DF2 of Lee et al. * c09/c09-vdw/drsllc (vdW-DF) vdW-DF-C09 of Cooper * c09-vdw2/lmkllc (vdW-DF) vdW-DF2-C09 of Hamada * optb88/optb88-vdw/kbm (vdW-DF) optB88-vdW of Klimes * optpbe/optpbe-vdw (vdW-DF) optPBE-vdW of Klimes * optb86b/optb86b-vdw (vdW-DF) optB86b-vdW of Klimes * rev-vdw-df2/lmkllh (vdW-DF) rev-vdW-DF2 of Hamada * vdw-df-cx/bh (vdW-DF) of Berland and Hyldgaard NSPIN Type: integer Default: 1 Description: Number of spin component. * 1: spin unpolarized case * 2: spin polarized case SPIN type: character Default: none Description: Spin multiplicity. When this variable is used, the fixed spin moment calculation is performed. The allowed muliplicities using this keyword are singlet, doublet, triplet, ..., and octet. SPIN_MULTIPLICITY type: integeger Default: none Description: Spin multiplicity. When this variable is used, the fixed spin moment calculation is performed. DESTM Type: real Default: none Description: STM bias in Volt NEXTST Type: integer Default: 1 Description: Integer to specify the method of the nonlocal pseudopotential projection. * 1: reciprocal space * 2: real space IMSD Type: integer Default: 2 Description: Integer to specify the method of the electronic minimization. * 1: RMM-DIIS * 2: Davidson NPDOSAO Type: integer Default: 0 Description: Number of atoms for which the projected density of states are calculated TEMP_CONTROL Type: integer Default: VELSC Description: This keyword defines the ensemble method for the finite temperature molecular dynaics simulation. * MICRO: Microcanonical * SA: Simulated annealing * VELSC: Simple velocity rescaling * MA: Rolling average * GT: Gauusian thermostating method * NHC: Nose-Hoover chain * GGMT: Generalized Gaussian Moment thermostating (GGMT) method MVELSC Type: integer Default: 2 Description: Integer to define the method of velocity control for the finite temperature molecular dynamics simulation. * 0: Microcanonical * 1: Simulated annealing * 2: Simple velocity rescaling * 3: Rolling average method * 4: Gaussian dynamics * 10: Nose-Hoover chain (NHC) method * 11: Generalized Gaussian Moment thermostating (GGMT) method TEMPW Type: real Default: 300.0 Description: Target temperature in Kelvin ANNEAL Type: real Default: Description: Annealing factor for the simulated annealing. Square root of ANNEAL is multiplied by ionic velocies at every MD ste. TOLP Type: real Default: 30.0 Description: Tolerance of temperature in Kelvin. This variable is used in the simple velocity rescaling or rolling average method. WNOSEP Type: real Default: 300.0 Description: Characteristic vibrational frequency in wavenumber, which is used to generate the thermostat variables. NHC Type: integer Default: none Description: Length of thermostat chain. Up to the order of 2 * NHC Gaussian moments are controlled when GGMT tmethod is used. Suggested value is 4 for NHC and 2 for GGMT. NOSY Type: integer Default: none Description: The order of Suzuki-Yoshida integrator used to integrate thermostat variables. The averable order is 1, 3, 5, 7, 15, 25, 125, and 625, and suggested value is 15. NDRT Type: integer Default: none Description: Number of integration cycles for thermostat variables. Usually NDRT=1 is enough for stable integration of thermostat variables. NROLL Type: integer Default: none Description: Interval at which the rolling averae is taken. This is used to determine a rescaling factor for velocities in the rolloing average method. Typical value is 10. FRICT Type: real Default: none Description: Friction coefficient used to generage random forces for Langevin molecular dynamics. CHARGE Type: real Default: 0.D0 Description: Charge of the system. Positive (negative) value indicates the system has deficit (excess) electron(s). VERBOSITY Type: character Default: LOW Description: Output level. * LOW: minimum output * MEDIUM: standard level of output (as in the legacy STATE with IPRI=1) * HIGH: more output (for debugging) The variable ``IPRI`` can be used to control the output level as: * IPRI < 0: minimum output level * IPRI = 1: standard output level * IPRI > 1: more output level NNEB Type: integer Default: 0 Description: The number of standard NEB steps before the climbing-image NEB calculation. VERBOSITY_NEB Type: character Default: LOW Description: Output level for the NEB calculation. * LOW: minimum output * HIGH: more output (for debugging) PRTCHGPRO | PRT_CHGPRO | PRINT_CHGPRO Type: character Default: ON Description: Output level for the charge profile. * OFF: No output * ON: Minimum output * ALL|EVERY_STEP: Output the charge profile at every step PRTELE | PRT_ELE | PRINT_ELE Type: character Default: none Description: Output level for the wave functions and charge density /potential. * OFF: No output * ON: Minimum output (at the end of SCF/structural optimization steps) * ALL | EVERY_STEP: Output wave functions and charge density / potential at every structural optimization / molecular dynamics steps NSTEPS_PRINT_ELE Type: integer Default: 0 Description: Frequency of the wave function/charge density/potntial output. They are printed out every ``NSTEP_PRINT_ELE`` steps and if negative, they are not printed at all. GNCPP_DIR | GNCPPDIR Type: character Default: "." Description: GNCPP (pseudopotential) directory OUT_DIR | OUTDIR Type: character Default: "." Description: Full path to the output directory (default: "." means the directory where the STATE executable is located). ESM | ESM_BC Type: character Default: none Description: This keyword activate the effective screening medium (ESM) method and specify the periodic boundary condition used. * BC1 | PE0 | BARE: Vacuum/slab/vacuum boundary condition (Bare Coulomb) * BC2 | PE1: Metal/slab/metal boundary condition * BC3 | PE2: Vacuum/slab/metal boundary condition * BC4 | PE3: Vacuum/slab/metal boundary condition (smooth ESM) ESM_Z1 Type: real Default: c / 2 (c is the length of the unit cell vector in the surface normal direction) Description: Z-coordinate of the boundary between vacuum and ESM. ESM_E_FIELD | ESM_EFIELD | ESM_ELECTRIC_FIELD Type: real Default: none Description: Electric field used with BC2 and BC3 of the ESM method in Hartree/Bohr. ``E_FIELD`` can also be used. ESM_E_FIELD_EVA | ESM_EFIELD_EVA | ESM_ELECTRIC_FIELD_EVA Type: real Default: none Description: Electric field used with BC2 BC3 of the ESM method in eV/Angstrom. ``E_FIELD_EVA`` can also be used. ESM_NEW_EWALD Type: none Default: none Description: An alternative implementation of the Ewald method. Try this option when the system is highly anisotoropic. STMOPT Type: integer Default: none Description: An integer to specify how to reconstruct the wave function in the vacuum region for an STM simulation. * 0: No wave function reconstruction * 1: Reconstruction of wave functions so that they decay exponentially in the vacuum region. * 2: Reconstruction of wave functions by solving them using the planar average electrostatic potential in the vacuum region (experimental). DESTM | BIAS | STM_BIAS Type: real Default: 0 Description: STM bias in eV. Z0STM | Z0_STM | STM_Z0 Type: real Default: none Description: Z-coordinate (in Bohr) at which the charge density is negligiblly small in the vacuum region. Used for STM simulations (``STMOPT>0``) VAC | STM_VAC | VACUUM_LEVEL Type: real Default: none Description: Vacuum level used for STM simulations. NMIN Type: integer Default: 5 Description: Minimum number of steps for the FIRE method, when P > 0 FIRE_F_INC Type: real Default: 1.1 Description: Factor to increase the time step for the FIRE method FIRE_F_DEC Type: real Default: 0.5 Description: Factor to decrease the time step for the FIRE method ALPHA_START Type: real Default: 0.1 Description: Mixing parameter for the velocity and its starting value for the FIRE method F_ALPHA Type: real Default: 0.99 Description Factor to decrease the mixing parameter alpha for the FIRE method DTIO_MAX Type: real Default: None Description: Maximum time step for the FIRE method (20 a.u. is used in the original FIRE paper) &CELL ... &END This block is used to define the unit cell. Syntax:: &CELL [A1(1)] [A1(2)] [A1(3)] [A2(1)] [A2(2)] [A2(3)] [A3(1)] [A3(2)] [A3(3)] &END * A1(1:3): First lattice vector * A2(1:3): Second lattice vector * A3(1:3): Third lattice vector &ATOMIC_TYPE ... &END This block is used to define the atomic types in the legacy STATE format. Syntax:: &ATOMIC_TYPE [ATOMN(1)] [ALFA(1)] [AMION(1)] [ILOC(1)] [IVAN(1)] [ZETA1(1)] [ATOMN(2)] [ALFA(2)] [AMION(2)] [ILOC(2)] [IVAN(2)] [ZETA1(2)] ... [Z(NTYP)] [ALFA(NTYP)] [AMION(NTYP)] [ILOC(NTYP)] [IVAN(NTYP)] [ZETA(NTYP)] &END ATOMN: Atomic number. ALFA: Initial charge (obsolete) AMION: Atomic weight in atomic mass unit ILOC: Angular momentum (l_loc + 1) for the local pseudopotential (obsolete) IVAN: Specify the type of the pseudopotential. 1 for USPP, otherwise NCPP (obsolete) ZETA1: Initial magnetization for each type of element ``&ATOM ... &END`` can be used with the same syntax. &ATOMIC_SPECIES This block is an alternative to the ``&ATOMIC_TYPE`` block, which is used to define the atomic types. The syntax is similar to the one in Quantum-ESPRESSO. Syntax:: &ATOMIC_SPECIES ATOMIC_NUMBER(1) ATOMIC_MASS(1) PSEUDOPOTENTIAL_FILE(1) ATOMIC_NUMBER(2) ATOMIC_MASS(2) PSEUDOPOTENTIAL_FILE(2) ... ATOMIC_NUMBER(NTYP) ATOMIC_MASS(NTYP) PSEUDOPOTENTIAL_FILE(NTYP) &END or:: &ATOMIC_SPECIES ATOMIC_SYMBOL(1) ATOMIC_MASS(1) PSEUDOPOTENTIAL_FILE(1) ATOMIC_SYMBOL(2) ATOMIC_MASS(2) PSEUDOPOTENTIAL_FILE(2) ... ATOMIC_SYMBOL(NTYP) ATOMIC_MASS(NTYP) PSEUDOPOTENTIAL_FILE(NTYP) &END &ATOMIC_COORDINATES ... &END This block is used to define the atomic coordinates in the legacy STATE format. Syntax:: &ATOMIC_COORDINATES [CRYSTAL|CRYS|CARTESIAN|CART|CONVENTIONLAL|CONV] CPS(1,1) CPS(1,2) CPS(1,3) IWEI(1) IMDTYP(1) ITYP(1) CPS(2,1) CPS(2,2) CPS(2,3) IWEI(2) IMDTYP(2) ITYP(2) ... CPS(NATM,1) CPS(NATM,2) CPS(NATM,3) IWEI(NATM) IMDTYP(NATM) ITYP(NATM) &END CARTESIAN/CART: If set, atomic coordinates are given in the cartesian coordinate ANGSTROM: If set, atomic coordinates are given in Angstrom (cartesian) CRYSTAL/CRYS: If set, atomic coordinates are given in the crystal coordinate CONVENTIONLAL|CONV: If set, atomic coordinates are given in the unit of the conventional lattice vectors CPS: Atomic coordinate in the cartesian (NCORD=1 or COORD=CARTESIAN) or in the crystal (NCORD=0 or COORD=CRYSTAL) coordinate IWEI: number of equivalent atoms under the inversion symmetry IMDTYP: * 1: Allow to move the ion * 0: Fix the ion * -011: Fix the ion in the x-direction * -101: Fix the ion in the y-direction * -110: Fix the ion in the z-direction * -001: Fix the ion in the xy-direction * -100: Fix the ion in the yz-direction * -010: Fix the ion in the zx-direction NOTE It is adviced to use the quenched molecular dynamics for the geometry optimization, when ionic coordinates are constrained. It is also possible to define the atomic coordinates in the cartesian coordinate without setting NCOORD or COORD as:: &ATOMIC_COORDINATES CARTESIAN CPS(1,1) CPS(1,2) CPS(1,3) IWEI(1) IMDTYP(1) ITYP(1) CPS(2,1) CPS(2,2) CPS(2,3) IWEI(2) IMDTYP(2) ITYP(2) ... CPS(NATM,1) CPS(NATM,2) CPS(NATM,3) IWEI(NATM) IMDTYP(NATM) ITYP(NATM) &END in the crystal (reduced) coordinate:: &ATOMIC_COORDINATES CRYSTAL CPS(1,1) CPS(1,2) CPS(1,3) IWEI(1) IMDTYP(1) ITYP(1) CPS(2,1) CPS(2,2) CPS(2,3) IWEI(2) IMDTYP(2) ITYP(2) ... CPS(NATM,1) CPS(NATM,2) CPS(NATM,3) IWEI(NATM) IMDTYP(NATM) ITYP(NATM) &END .. warning:: If ``CRYSTAL``, ``CARTESIAN``, or ``CONVENTIONAL`` is specified in the &ATOMIC_COORDINATES ... &END block and at the same time ``NCORD`` or ``CORD`` is also used, the latter is overwritten. Do not use these options together. &INITIAL_ZETA ... &END This block is used to define the initial magnetizations. Default values are zero. Syntax:: &INITIAL_ZETA ZETA1(1) ZETA1(2) ... ZETA1(NTYP) &END ZETA1: Initial magnetization for each type of element &PDOS ... &END | &AOLDOS ... &END This block is used to define the parameters needed to calculated PDOS (AOLDOS) either in the legacy STATE format or in the free(-like) format. In the case of the legacy STATE format it looks as follows: Syntax:: &PDOS NPDOSAO IPDOST(1) IPDOST(2) ... IPDOST(NPDOSAO) EPDOS(1) EPDOS(2) EPDOS(3) NPDOSE RPDOS(1,1) RPDOS(2,1) RPDOS(1,2) RPDOS(2,2) ... RPDOS(1,NTYP) RPDOS(2,NTYP) &END NPDOSAO: Number of atoms for which PDOSs are calculated IPDOST: Index of atom for which PDOSs are calculated ATOMS: (**Experimental**) Starting and ending indices for atoms for which PDOSs are calculated (NPDOSAO is not needed) EPDOS(1): Minimum energy for the density of states EPDOS(2): Maximum energy for the density of states EPDOS(3): Smearing width for the Gaussian broadening NPDOSE: Energy mesh for the density of states calculation. RPDOS(1,I): Cutoff radius for the I-th atomic orbital RPDOS(2,I): Smearing width (in real space) for the I-th atomic orbital In the case of the free-format it looks like:: &PDOS NPDOSAO [NPDOSAO] IPDOST [IPDOST(1) IPDOST(2) ... IPDOST(NPDOSAO)] EMIN [EPDOS(1)] EMAX [EPDOS(2)] EWIDTH [EPDOS(3)] NPDOSE [NPDOSE] RCUT [RPDOS(1,1) RPDOS(1,2) ... RPDOS(1,NTYP)] RWIDTH [RPDOS(2,1) RPDOS(2,2) ... RPDOS(2,NTYP)] &END In case the keyword ``ATOMS`` is used, the block looks like:: &PDOS ATOMS [I_START]-[I_END] EMIN [EPDOS(1)] EMAX [EPDOS(2)] EWIDTH [EPDOS(3)] NPDOSE [NPDOSE] RCUT [RPDOS(1,1) RPDOS(1,2) ... RPDOS(1,NTYP)] RWIDTH [RPDOS(2,1) RPDOS(2,2) ... RPDOS(2,NTYP)] &END where ``I_START`` and ``I_END`` are the starting and ending indices for the atoms to be considered in the PDOS calculation. .. note:: If PDOS seems not not to be calculated with Gaussian, set the keyword ``GAUSSIAN`` or ``GAUSSDOS`` in the block. &DFT+U ... &END This block is used to define the parameters needed for the DFT+U calculations. Syntax:: &DFT+U NPDOSAO IPDOST(1) UT(1) IPDOST(2) UT(2) ... IPDOST(NPDOSAO) UT(NPDOSAO) EPDOS(1) EPDOS(2) EPDOS(3) NPDOSE RPDOS(1,1) RPDOS(2,1) RPDOS(1,2) RPDOS(2,2) ... RPDOS(1,NTYP) RPDOS(2,NTYP) LDAU NDMAT U_LDAU J_LDAU &END NPDOSAO: Number of atoms for which Hubbard correction is applied IPDOST: Index of atom for which Hubbard correction is applied UT(1:NPDOSAO): Habbard U value EPDOS(1): Minimum energy for the density of states EPDOS(2): Maximum energy for the density of states EPDOS(3): Smearing width for the Gaussian broadening NPDOSE: Energy mesh for the density of states calculation. LDAU: Dummy integer. Always set to 1 NDMAT: Number of density matrix to be read from a file U_LDAU: Habbard U value J_LDAU: Habbard J value &VDW_CORRECTION ... &END This block is used to add the van der Waals correction of Grimme's DFT-D2. C6 parameters are hard coded in VanDerWaals.f90. Syntax:: &VDW_CORRECTION GRIMME DVDW [DVDW value] S6 [S6 value] CUTOFF [R1] [R2] [R3] &END GRIMME/DFT-D2/DFTD2: The method of the dispersion correction. Only these options (Grimme's DFT-D2) are available. DVDW: d parameter in DFT-D2 (default: 20) S6: s6 parameter in DFT-D2 (default: 0.75 for PBE/RPBE/revPBE) CUTOFF: Cutoff parameters in the directions of the first, second, and third lattice vectors (default: 0 (no supercell)) DEBUG/VERBOSE/VERBOSE_OUTPUT: verbose output for the van der Waals correction &VDW-DF ... &END This block is used to set the option(s) for the vdW-DF calculation. Syntax:: &VDW-DF SVDW-DF | NON-SVDW-DF QCUT [value] NQ [value] &END SVDW-DF | NON-SVDW-DF: Keyword to set svdW-DF [default for nspin=1 (nspin=2): NON-SVDW-DF (SVDW-DF)] QCUT: cutoff for the q0 function (default: 10.0) NQ: grid for the q0 (default: 20) &SYMM ... &END This block is used to set the symmetry manually. Syntax:: &SYMM NSPG OP_NUM(1) TAU(1) OP_NUM(2) TAU(2) ... OP_NUM(NSPG) TAU(NSPG) &END NSPG: Number of symmetry operation OP_NUM(1:NSPG): Symmetry operation number (see opgr.f90) TAU(1:NSPG): Fractional translation associated with the symmetry operation. &ESM ... &END This block specifies the parameters for the ESM calculation. Syntax:: &ESM BOUNDARY_CONDITION [boundary_condition] Z1 [value] CHARGE [value] Z_WALL [value] BAR_HEIGHT [value] BAR_WIDTH [value] ELECTRIC_FIELD [value] &END BOUNDARY_CONDITION: Boundary condition. Available options are BARE (PE0/BC1), PE1 (BC2), and PE2(BC3) for open (vacuum/slab/vacuum), metal/slab/metal, and vacuum/slab/metal boundary conditions, respectively Z1: Z position of the cell boundary CHARGE: Charge of the system. Note that positive value means deficit charge, while negative, excess charge Z_WALL: Z position of an artifical wall potential for electron BAR_HEIGHT: Barrier height for the artifical wall potential for electron BAR_WIDTH: Width for the artifical wall potential for electron ELECTRIC_FIELD: Electric field (in Ha/Bohr) applied to the system. Use with the boundary condition PE1 (BC2) &FIRE ... &END This block is used to set the parameters for the FIRE method Syntax:: &FIRE &END NMIN: Minimum number of steps when P > 0 (default: 5) F_INC: Factor to increase the time step (default: 1.1) F_DEC: Factor to decrease the time step (default: 0.5) ALPHA_START: Mixing parameter for the velocity and its starting value (default: 0.1) F_ALPHA: Factor to decrease the mixing parameter alpha (default: 0.99) DTIO_MAX: Maximum time step (default: None; 20. au. is used in the original FIRE paper) &OCCUPATION ... &END This block is used to specify the occupations for the fixed occupation calculation (Gamma-point only). Syntax (nspin=1):: &OCCUPATION [OCC(1)] [OCC(2)] ... [OCC(N)] &END Syntax (nspin=2):: &OCCUPATION [OCC(1)] [OCC(2)] ... [OCC(Nup)] [OCC(1)] [OCC(2)] ... [OCC(Ndw)] &END where OCC(n) is the occupation of the n-th band. &FIXED_MOMENT (&SPIN) ... &END This block is used to activate the fixed spin moment calculation and to specify the spin multiplicity Syntax (A):: &FIXED_MOMENT SPIN_MULTIPLICITY [value] &END The value is the integer, which specifies the spin multiplicity. For instance, use 1 for singlet and use 3 for triplet. Syntax (B):: &FIXED_MOMENT SPIN [SINGLET|DOUBLET|TRIPLET|...|OCTET] &END Syntax (C):: &FIXED_MOMENT MOMENT [value] &END The value is a real number, which specifies the magnetic (spin) moment of the system. &DOS ... &END This block is used to define the parameters needed to calculate DOS. Syntax:: &DOS EMIN [value] EMAX [value] NDOSE [value] EWIDTH [value] &END EMIN: Minimum energy in eV (default: -0.5 Hartree ~ -13.6 eV) EMAX: Maximum energy in eV (default: 0.3 Hartree ~ 8.2 eV) NDOSE: Energy mesh (integer) for the density of states calculation (default: 2000) EWIDTH: Smearing width for the Gaussian broadening in eV (default: 0.01 Hartree ~ 0.3 eV) &ALDOS ... &END This block is used to define the parameters needed to calculate atomic layer resolved DOS (ALDOS). Syntax:: &ALDOS ZMIN [value] ZMAX [value] NLAY [value] EMIN [value] EMAX [value] NDOSE [value] EWIDTH [value] &END ZMIN: Minimum z-position for ALDOS in Bohr ZMAX: Maximum z-position for ALDOS in Bohr NLAY: Number of atomic layers to be considered between `ZMIN` and `ZMAX` EMIN: Minimum energy in eV (default: -0.5 Hartree ~ -13.6 eV) EMAX: Maximum energy in eV (default: 0.3 Hartree ~ 8.2 eV) NDOSE: Energy mesh (integer) for the density of states calculation (default: 2000) EWIDTH: Smearing width for the Gaussian broadening in eV (default: 0.01 Hartree ~ 0.3 eV) &KPOINTS_BAND ... &END This block is used to define the parameters needed in the band structure calculation. Syntax:: &KPOINTS_BAND NKSEG [value] KMESH [value1] [value2] ... [valueN] KPOINTS [kx1] [ky1] [kz1] [kx2] [ky2] [kz2] ... [kxN] [kyN] [kzN] &END NKSEG: Number of k-point segment for the band (the number of symmetry points should be NKSEG+1) KMESH: K-point mesh for each segment. KPOINTS: High symmetry k-points in the unit of the basic reciprocal lattice vectors (NKSEG+1 k-points should be specified). If 'KPOINTS CART' or 'KPOINTS CARTESIAN' is specified, they should be given in the unit of the cartesian coordinate. &PLOT ... &END This block define the parameters needed in volumeric data (wave function, charge density, and local potential) plot. Syntax:: &PLOT IKPT [value] IB [value] [CHG_WFN] [ADD_SIGN] [PRT_VLOC] FORMAT [value] &END IK/IKPT: K-point index at which the real-space wave functions are generated (default: 1) IB: Band index at which the wave function is generated (default: 1) IBS/IBAND_S: The first band index for the wave function plot (default: 1) IBE/IBAND_E: The last band index for the wave function plot (default: 1: IBS-th to IBE-th wave functions at the IK k-point are generated) CHG_WFN/CHG_WFC: Calculate the wave function densities ADD_SIGN/ADD_SIGN_MO_DEN/ADD_SIGN_WF_DEN: Option to add the sign to the wave function densities. Valid only for the wave functions at the Gamma point. FORMAT: Format of the data (wave function, charge density) can be specified * STATE: STATE format (not yet implemented) * CUBE: Gaussian Cube format (default) * XSF: Xcryden Structure File * XSF_CHARGE/CHARGE_XSF: Charge densities corresponding to the specified wave functions in the Xcrysden Structure File format ATOMS: Option to generate an XSF file for the molecular structure (i.e., non-periodic structure). This should be used with ``FORMAT XSF`` or ``XSF_CHARGE``/``CHARGE_XSF``. PRTVLOC/PRT_VLOC/PRINT_VLOC: Local potential (sum of the local and Hartree potentials) in the Xcrysden Structure File format &VIBRATION ... &END This block is used to set parameters for the finite difference method. Syntax:: &VIBRATION DISP [value] ATOM [valueN1]-[valueN2] &END DISP/DISPLACMENT: Displacement (default: 0.02 Bohr) ATOM: Used to specify the atoms (atomic indicies) to be displaced (default: 1-N, where N is the number of atoms) &COOP ... &END This block is used to specify the parameters for the COOP analysis (prep for the COOP analysis by using the ``coop_analysis`` program) when ``TASK COOP`` is set. Syntax:: &COOP KPDOSMO_MOL1 [value] KPDOSMO_MOL2 [value] KPDOSMO_SUB [value] KATM_MOL1 [value] KATM_MOL2 [value] KATM_SUB [value] KLMTA_MOL1 [value] KLMTA_MOL2 [value] KLMTA_SUB [value] WFN_MOL1 [value] WFN_SUB [value] &END KPDOSMO_MOL1: Number of bands (MOs) for the molecule #1 used in the COOP analysis KPDOSMO_MOL2: (optional) Number of bands (MOs) for the molecule #2 used in the COOP analysis KPDOSMO_SUB: Number of bands for the substrate used in the COOP analysis KATM_MOL1: Number of atoms for the molecule #1 KATM_MOL2: (optional) Number of atoms for the molecule #2 KATM_SUB: Number of atoms for the substrate KLMTA_MOL1: Number of projectors (l, m, tau) for the molecule #1 (search KLMTA in calculation of the sub system) KLMTA_MOL2: (optional) Number of projectors (l, m, tau) for the molecule #2 (search KLMTA in calculation of the sub system) KLMTA_SUB: Number of projectors (l, m, tau) for the substrate (search KLMTA in calculation of the sub system) WFN_MOL1: Wave function file (zaj.data) for the molecule #1 (default: zak1.data) WFN_MOL2: (optional) Wave function file (zaj.data) for the molecule #2 (default: zak2.data) WFN_SUB: Wave function file (zaj.data) for the substrate (default: zak3.data) &OTHERS ... &END This block is used to set other parameters GAUSSDOS: Density of states is calculated by using the Gaussian smearing (default: unset) PRTCHGPRO: IF OFF, the charge profile is disabled (default: ON) .. warning:: This document is by no means perfect.