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  • 1 (2018-12-30 (日) 13:44:49)
  • 2 (2018-12-30 (日) 14:28:19)
  • 3 (2019-02-03 (日) 10:06:18)

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STATE quick reference †

Input example (CO molecule in a rectangular box) †

 0  0  0  0  0  0                      : dummy line (6 integers)
 5.50 20.00  2  2  2                   : GMAX, GMAXP, NTYP, NATM, NATM2
 1  0                                  : space group number, bravis lattice type
 6.00  4.00  4.00  90.00  90.00  90.00 : a, b, c, alpha, beta, gamma
 1  1  1  1  1  1                      : knx, kny, knz, k-point shift
 1  0                                  : NCORD, NINV
 0.0000  0.0000  0.0000  1  1  1       : cps, iwei, imdtyp, ityp
 2.2000  0.0000  0.0000  1  1  2       : cps, iwei, imdtyp, ityp
 6  0.1500  51577.50 3 1 0.d0          : IATOMN, ALFA, AMION, ILOC, IVAN, ZETA1
 8  0.1500  51577.50 3 1 0.d0          : IATOMN, ALFA, AMION, ILOC, IVAN, ZETA1
 0  0  0  0  0                         : ICOND, INIPOS, INIVEL, ININOSE, INIACC
 0  1                                  : IPRE, IPRI
 200  200   0    57200.00  0           : NMD1, NMD2, iter_last, CPUMAX, ifstop
 3   1                                 : way_mix, mix_what
 0    8  0.8                           : starting mixing, kbxmix,alpha
 0.60  0.50  0.60  0.70  1.00          : DTIM1, DTIM2, DTIM3, DTIM4, dtim_last
 30.00    2     1  0.10D-08 1.d-06     : DTIO, IMDALG, IEXPL, EDELTA
  0.0010  0.10D+02    0                : WIDTH, FORCCR, ISTRESS
ggapbe          1                      : XCTYPE, nspin
  1.00                                 : destm
102                                    : NBZTYP
   0   0   0                           : NKX,  NKY,  NKZ  (dummy)
   0   0   0                           : NKX2, NKY2, NKZ2 (dummy)
   8                                   : NEG (# of bands)
       1                               : NEXTST (1: G-space, 0: R-space)
       0                               : 0; random numbers, 1; matrix diagon
       2                               : imsd (2: Davidson, 1: RMM)
       0                               : eval. eko diff.: .0 = no ,1 = yes
       0                               : npdosao
       0    0.0                        : SM_dopping

Dummy line †

 0  0  0  0  0  0                      : dummy line (6 integers)

For historical reason this line remains and needs to be given in the input file. Note that this line is used by a utility program "repeat.f."

Cuotff energies, number of atomic species, number of atoms †

 5.50 20.00  2  2  2                   : GMAX, GMAXP, NTYP, NATM, NATM2

• GMAX: Maximum wave number corresponding to the kinetic energy cutoff for the wave functions.E_{cut}^{wf} = GMAX**2
  
• GMAXP: Maximum wave number corresponding to the kinetic energy cutoff for the augmenation charge. E_{cut}^{dens} = GMAXP**2
  

• NTYP: Number of atomic species.
  
• NATM: Number of inequivalent atoms by the inversion symmetry in the unit cell.
  
• NATM2: Number of total atoms in the unit cell.
  In the current version, inversion symmetry is not taken into account and thus always NATM should equal to NATM2.
  

Symmetry and bravis lattice type †

 1  0                                  : space group number, bravais lattice type

• NUM_SPACE_GROUP: space group number
  
• TYPE: Bravis lattice type:

  #	bravais lattice type
  0	simple
  1	body-centered
  2	face-centered
  3	a-face-centered
  4	b-face-centered
  5	c-face-centered
  6	rhombohedral

Lattice vectors †

 6.00  4.00  4.00  90.00  90.00  90.00 : a, b, c, alpha, beta, gamma

• a, b, c: length of the first, second, and third lattice vectors.
  
• alpha, beta, gamma: Angles between second and third, third and first, and first and second lattice vectors.

Alternatively, one can define the lattice vectors by using the keyword "Cartesian" followed by the lattice vectors in the Cartesian coordinate as:

Cartesian
 6.00  0.00  0.00
 0.00  4.00  0.00
 0.00  0.00  4.00

K-point mesh †

 1  1  1  1  1  1                      : knx, kny, knz, k-point shift

First 3 integers are used to define the k-point mesh.
Remaining 3 integers are used to define the k-point shift (1 for nonshifted grid and 2 for shifted grid (Monkhorst-Pack grid)).
Note that for the hexagonal systems, it is recommended to use nonshifted k-point grid to avoid the symmetry breaking.

Unit of the atomic coordinate, inversion symmetry †

 1  0                                  : NCORD, NINV

• NCORD: 1: Cartesian coordinate (in Bohr radius), 0: reduced coordinate (coordinate in the unit of primitive lattice vectors), 2: coordinate in the unit of conventional lattice vectors
  
• NINV: 0: no inversion symmetry, 1: inversion symmetry
  Note that NINV=0 is not maintained in the current version of STATE, but the number of atoms can be almost halved when NINV=1 is activated, if it is implemented.

Atomic positions and types †

 0.0000  0.0000  0.0000  1  1  1       : cps, iwei, imdtyp, ityp
 2.2000  0.0000  0.0000  1  1  2       : cps, iwei, imdtyp, ityp

• 1-3 columns: cps(katm,3) (pos(katm,3)) Atomic coordinates.
• 4th column: iwei(katm) Number of equivalent atoms by the inversion symmetry (OBSOLETE)
• 5th colum: imdtyp(katm) Set 1 when the atom si allowed to move, otherwise set 0.
• 6th column: ityp(katm) Atomic type

(Pseudo) atoms †

 6  0.1500  51577.50 3 1 0.d0          : IATOMN, ALFA, AMION, ILOC, IVAN, ZETA1
 8  0.1500  51577.50 3 1 0.d0          : IATOMN, ALFA, AMION, ILOC, IVAN, ZETA1

• 1st column: IATOMN Atomic number
• 2nd column: ALFA Initial charge (dummy)
• 3rd column: AMION Atomic mass in a.m.u.
• 4th column: ILOC Angular momentum for the local potential (l_loc +1) (dummy)
• 5th column: IVAN Integer to specify if ultrasoft pseudopotential is used (1) or not (0) (dummy)
• 6th column: ZETA1 Initial magnetization

Restart options for the wave functions †

 0  0  0  0  0                         : ICOND, INIPOS, INIVEL, ININOSE, INIACC

Example:

• Restart only SCF (geometry from input)

   1  0  0  0  0                         : ICOND,INIPOS,INIVEL,ININOS, INIACC

• Restart the structural optimization

   1  1  0  0  0                         : ICOND,INIPOS,INIVEL,ININOS, INIACC

• Restart the structural optimization by referring the GEOMETRY file

   1  2 0  0  0                         : ICOND,INIPOS,INIVEL,ININOS, INIACC

• Restart the structural optimization, but refresh the wave functions

   0  1  0  0  0                         : ICOND,INIPOS,INIVEL,ININOS, INIACC

• Restart the molcular dynamics

   1  1  1  0  0                         : ICOND,INIPOS,INIVEL,ININOS, INIACC

  or

   1  1  1  1  1                         : ICOND,INIPOS,INIVEL,ININOS, INIACC

Stress, print level †

 0  1                                  : IPRE, IPRI

• IPRE=1 for the stress calculation (not implemented)
• IPRI defines the verbosity of the output. Use IPRI>1 for debugging.

Numbef of SCF, structural optimization/MD, CPU time †

 200  200   0    57200.00  0           : NMD1, NMD2, iter_last, CPUMAX, ifstop

• NMD1: Maximum number of SCF steps.
• NMD2: Maximum number of molecular dynamics step. NMD2+1 is the actural number of steps.
• iter_last:
• CPUMAX: Maximu CPU time in second.
• ifstop:

Mixing scheme, object to be mixed †

 3   1                                 : way_mix, mix_what

Mixing parameter †

 0    8  0.8                           : starting mixing, kbxmix,alpha

• start mixing: dummy.
• kbmix: number of previous charges/potentials to be used in the mixing.
• alpha=mix_alpha: mixing parameter.

Mixing parameters for RMM-DIIS †

 0.60  0.50  0.60  0.70  1.00          : DTIM1, DTIM2, DTIM3, DTIM4, dtim_last 

• DTIM2: Mixing parameter for RMM-DIIS. Other parameters are dummy
• dtim_last: Dummy.

Time step, MD algorithm, convergence threshold †

 30.00    2     1  0.10D-08 1.d-06     : DTIO,IMDALG,IEXPL,EDELTA

• DTIO: Molecular dynamics time step in the atomic unit (1 a.u.=0.024188 fs, 41.3428 a.u.=1 fs)
• IMDALG: Molecular dynamics algorithm.

|6|Nudged elastic band method (NEB|) |7|Climbing image NEB method (CINEB|)

• IEXPL: dummy
• EDELTA: Threshold (total energy per atom) for the electronic system.

Smearing, force threshold, stress †

  0.0010  0.10D+02    0                : WIDTH, FORCCR, ISTRESS

• WIDTH: Smearing width. Use negative value (>-10.0) for the Hermite-Gaussian smearing. Use a value < -10.0 for the tetrahedron method.
• FORCCR: Force threshold for the structural optimization.
• ISTRESS: 1 for stress calculation (not yet implemented)

Exchange correlation and spin †

ggapbe          1                      : XCTYPE, nspin

• XCTYPE: Type of the exchange-correlation functional
  • ggapbe: Perdew, Burke, Ernzerhof GGA (1996)
  • ggapw91: Perdew-Wang GGA (1991)
  • ldapw91: Perdew-Wang L(S)DA (1991)
  • RPBE: revised PBE of Hammer et al.
  • revPBE: revised PBE of Zhang and Yang
  • WC: Wu-Cohen GGA
  • vdW-DF1/vdW-DF2/optB88-vdW/optB86b-vdW/rev-vdW-DF2
• NSPIN: 1 for spin unpolarized system, 2 for sin polarzed system

STM †

  1.00                                 : destm

STM bias in volt.

Type of sampling of G-vectors for the tetrahedron method †

102                                    : NBZTYP

• NBZTYP specify how to sampel G vectors in the tetrahedron method. NBZTYP=101 is recommended

Dummy lines †

   0   0   0                           : NKX,  NKY,  NKZ  (dummy)
   0   0   0                           : NKX2, NKY2, NKZ2 (dummy)

Number of bands †

   8                                   : NEG (# of bands)

• NEG: The number of bands considered in the calculation. Always use number of bands, which is slightly larger than the half of the number of valence electrons

nonlocal pseudopotential scheme †

       1                               : NEXTST (1: G-space, 0: R-space)

• 0: R-space (Do not use when the Davidson scheme is usd)
• 1: G-space

Dummy line †

       0                               : 0; random numbers, 1; matrix diagon

Diagonalization method †

       2                               : imsd (2: Davidson, 1: RMM)

• IMSD=1: RMM-DIIS
• IMSD=2: Davidson

For a large scale calculation, RMM-DIIS and real space projection is recommended (NEXTST=0 & IMSD=1). In such a case, prepare the wave functions with the Davidson scheme (NEXTST=1 & IMSD=2) and restart with RMM-DIIS.

Evaluate the eigenvalue difference †

       0                               : eval. eko diff.: .0 = no ,1 = yes

• EVAL_EKO_DIFF: Evaluate the eigenvalue difference from the previous step (1 to activate this). Unused currently.

PDOS option †

       0                                                   : npdosao

When NPDOSAO>0, the PDOS calculation is performed. NPDOSAO indicates the number of atomic orbitals onto which DOSs are calculated. See below.

Empirical parameters for the f electrons (almost dummy) †

       0    0.0                                          : SM_dopping