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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

Running STATE †

Execute using mpirun or equivalent as

mpirun -np 2 STATE < nfinp.data > nfout.data

or submit a job by using a queueing system as

qsub job.sh

where "job.sh" is a job script, which depends on the system in use.

Electronic structure analysis †

Atomic orbital projected density of states (AOLDOS/PDOS) †

To calculate the density of states projected onto the atomic orbital, set ICOND=14 and add the following line in the input file. Here we asssume that we would like to calculate AOLDOS for 5 atoms whose indicies are 1, 3, 4, 9, and 10.

   5                                   : NPDOSAO
   1                                   
   3
   4
   9
  10
-15.00 5.00 0.20 501                   :EPDOS(1), EPDOS(2), EPDOS(3), NPDOSE
2.2   0.3                              :RAD, WIDTH FOR TYPE 1
1.0   0.3                              :RAD, WIDTH FOR TYPE 2
0.2   12                               :DR, NR
&OTHERS
 GAUSSDOS
&END

• NPDOSAO: Number of atoms for which AOLDOS is calculated. Indices for the atoms are listed in the following lines.
• EPDOS(1): Minimum energy (with respect to the Fermi level) for the AOLDOS calculation
• EPDOS(2): Maximum energy (with respect to the Fermi level) for the AOLDOS calculation
• EPDOS(3): Smearing width for gaussian (if used). Unused when the tetrahedron method is used.
• NPDOSE: Mesh for the energy. The interval for the energy is (EPDOS(2)-EPDOS(1))/NPDOSE
  • Following lines are added when the gaussian broadening is used.

    &OTHERS
     GAUSSDOS
    &END

• RAD: Radial (in Bohr) at which atomic orbital is cutoff. Refer to the pseudopotential file and choose optimal value.
• WIDTH: Smearing width with for the atomic orbital (~0.3). Atomic orbital is cutoff at the radius and to avoid the sudden change in the atomic orbital, the Fermi-Dirac distribution with WIDTH is used. See Sawada et al., Phys. Rev. B 56, 12154 (1997) and Hamada, J. Phys. Soc. Jpn 82, 105002 (2013).
• DR,NR: Parameters used for the radial integration of pseudoatomic orbitals. DR: width, NR: number of radial points.

Layer-resolved density of states †

In order to calculate the local densities of states for certain layers (ALDOS), used ICOND=33 after a SCF calculation. "nfaldos.data" is necessary to perform ALDOS calculation. In this example, it is supposed that ALDOSs for 7 layers are calculated

&ALDOS
PRINT_WEIGHT
FERMI_LEVEL  -0.14395389
NUMBER_OF_LAYER 7
LAYER
-7.7938
-5.3974
-2.9894
-0.5968
 1.41385
 3.832933
 6.64160692845
 10.60270297025
 EMIN -15.D0
 EMAX   5.D0
 EWIDTH 0.2D0
 NPDOSE  401
&END

• PRINT_WEIGHT: weight for each layer is printed
• FERMI_LEVEL: Fermi level of the system. Take one from the SCF calculation. This is used to set the energy zero to the Fermi level
• NUMBER_OF_LAYER: Number of layers for which ALDOSs are calculated
• LAYER: NUMBER_OF_LAYER+1 z-corrdinates follow (z(1), z(2), ... z(nz+1) and ALDOS is calculated for z(1)-z(2), z(2)-z(3), ... z(nz)-z(nz+1)
• EMIN: Minimum energy with respect to the Fermi level for ALDOS
• EMIN: Maximum energ with respect to the Fermi level for ALDOS
• EWIDTH: Gaussian width for the ALDOS calculation
• NPDOSE: Energy mesh for the ALDOS calculation