Manual

Complete list of STATE input variables. Atomic unit is used unless otherwise specified.

Click 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

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 : 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 \(a_1\) is along the x-axis, the second lattice vector \(a_2\) is in the xy plane, and the third vector \(a_3\) is determined depending on the angle with \(a_1\) and \(a_2\).

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: none

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.

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

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 of the ESM method in Hartree/Bohr

ESM_E_FIELD_EVA | ESM_EFIELD_EVA | ESM_ELECTRIC_FIELD_EVA

Type: real

Default: none

Description:

Electric field used with BC2 of the ESM method in eV/Angstrom

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.

&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

This block is used to define the parameters needed to calculated PDOS in the legacy STATE format.

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 the projected density of states are calculated

IPDOST: Index of atom for which the projected density of states are calculated

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

Following synax can also be used:

&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

&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: 20 atomic unit)

&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 the wave function 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

FORMAT: Format of the wave function 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

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 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.