第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* STATE quick reference [#k9c614c7]
** Input example (CO molecule in a rectangular box) [#w01...
0 0 0 0 0 0 : dummy line (6 i...
5.50 20.00 2 2 2 : GMAX, GMAXP, NT...
1 0 : space group num...
6.00 4.00 4.00 90.00 90.00 90.00 : a, b, c, alpha,...
1 1 1 1 1 1 : knx, kny, knz, ...
1 0 : NCORD, NINV
0.0000 0.0000 0.0000 1 1 1 : cps, iwei, imdt...
2.2000 0.0000 0.0000 1 1 2 : cps, iwei, imdt...
6 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
8 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
0 0 0 0 0 : ICOND, INIPOS, ...
0 1 : IPRE, IPRI
200 200 0 57200.00 0 : NMD1, NMD2, ite...
3 1 : way_mix, mix_what
0 8 0.8 : starting mixing...
0.60 0.50 0.60 0.70 1.00 : DTIM1, DTIM2, D...
30.00 2 1 0.10D-08 1.d-06 : DTIO, IMDALG, I...
0.0010 0.10D+02 0 : WIDTH, FORCCR, ...
ggapbe 1 : XCTYPE, nspin
1.00 : destm
102 : NBZTYP
0 0 0 : NKX, NKY, NKZ...
0 0 0 : NKX2, NKY2, NKZ...
8 : NEG (# of bands)
1 : NEXTST (1: G-sp...
0 : 0; random numbe...
2 : imsd (2: Davids...
0 : eval. eko diff....
0 : npdosao
0 0.0 : SM_dopping
*** Dummy line [#pfbb0721]
0 0 0 0 0 0 : dummy line (6 i...
For historical reason this line remains and needs to be g...
Note that this line is used by a utility program "repeat....
*** Cuotff energies, number of atomic species, number of ...
5.50 20.00 2 2 2 : GMAX, GMAXP, NT...
-GMAX: Maximum wave number corresponding to the kinetic e...
-GMAXP: Maximum wave number corresponding to the kinetic ...
-NTYP: Number of atomic species.~
-NATM: Number of inequivalent atoms by the inversion symm...
-NATM2: Number of total atoms in the unit cell.~
In the current version, inversion symmetry is not taken i...
*** Symmetry and bravis lattice type [#u26587df]
1 0 : space group num...
-NUM_SPACE_GROUP: space group number~
-TYPE: Bravis lattice type:
//-- 0 : simple, 1: body center, 2: face center, 3: a-fac...
|#|bravais lattice type|h
|0|simple|
|1|body-centered|
|2|face-centered|
|3|a-face-centered|
|4|b-face-centered|
|5|c-face-centered|
|6|rhombohedral|
*** Lattice vectors [#h7974f7c]
6.00 4.00 4.00 90.00 90.00 90.00 : a, b, c, alpha,...
-a, b, c: length of the first, second, and third lattice ...
-alpha, beta, gamma: Angles between second and third, thi...
Alternatively, one can define the lattice vectors by usin...
Cartesian
6.00 0.00 0.00
0.00 4.00 0.00
0.00 0.00 4.00
*** K-point mesh [#k3faeda4]
1 1 1 1 1 1 : knx, kny, knz, ...
First 3 integers are used to define the k-point mesh.~
Remaining 3 integers are used to define the k-point shift...
Note that for the hexagonal systems, it is recommended to...
*** Unit of the atomic coordinate, inversion symmetry [#f...
1 0 : NCORD, NINV
//-原子位置の指定方法と空間反転対称性の有無を指定~
-NCORD: 1: Cartesian coordinate (in Bohr radius), 0: redu...
-NINV: 0: no inversion symmetry, 1: inversion symmetry~
Note that NINV=0 is not maintained in the current version...
*** Atomic positions and types [#k01c4794]
0.0000 0.0000 0.0000 1 1 1 : cps, iwei, imdt...
2.2000 0.0000 0.0000 1 1 2 : cps, iwei, imdt...
//- 原子位置と原子種の指定
- 1-3 columns: cps(katm,3) (pos(katm,3)) Atomic coordinat...
- 4th column: iwei(katm) Number of equivalent atoms by th...
- 5th colum: imdtyp(katm) Set 1 when the atom is allowed ...
- 6th column: ityp(katm) Atomic type
*** (Pseudo) atoms [#p39221ee]
6 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
8 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
//-原子(擬イオン)に関する情報を入力する。意味のある値は
- 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 potenti...
- 5th column: IVAN Integer to specify if ultrasoft pseudo...
- 6th column: ZETA1 Initial magnetization
*** Restart options for the wave functions [#g1335f5b]
0 0 0 0 0 : ICOND, INIPOS, ...
|ICOND||h
|0|Initialize the wave function. This is used to start an...
|1|Restart SCF by using the existing wave function and ch...
|2|Fixed charge calculation. Wave functions are calculate...
|3|Restart the fixed charge calculation.|
|4|Fixed charge calculation (same as ICOND=2).|
|9| Print the total charge density in real space.|
|11| Print the soft part of the charge density in real sp...
|10|Simple STM simulation.|
|12|DOS calculation.|
|14|Partial density of states (PDOS) calculation.|
|24|K-point resolved partial density of states (PDOS) cal...
|15| Print the wave functions in real space. |
|115| Print the wave functions in real space. Used for th...
|17| Crystal orbital overlap population ([[COOP>STATE_tut...
|117|K-point resolved crystal orbital overlap population ...
|22|Band structure calculation.|
|23|Restart the band structure calculation.|
|33|Atomic layer resolved density of states (ALDOS) calcu...
|133|Old ALDOS|
|40|Generate wave functions and potential.data for GWST (...
|41|Generate wave functions along the high symmetry point...
~
|INIPOS|Restart options for the atomic positions|h
|0|Read the atomic positions from the input file.|
|1|Restart by reading the atomic positions from "restart....
|2|Restart by reading the atomic positions from "GEOMETRY...
~
|INIVEL|Restart options for the atomic positions|h
|0|Initialize the velocity|
|1|Restart by reading the velocities from "restart.data."|
|2|Restart by reading the velocities from "GEOMETRY" (res...
~
|ININOS|Restart options for the Nose thermostat|h
|0| Initialize the thermostat |
|1| Restart the thermostat |
~
|INIACC|Restart options for the accumulator|h
|0|Initialize the accumulator|
|1|Restart the accumulator|
Example:
-Restart only SCF (geometry from input)
1 0 0 0 0 : ICOND,INIPOS,IN...
-Restart the structural optimization
1 1 0 0 0 : ICOND,INIPOS,IN...
-Restart the structural optimization by referring the GEO...
1 2 0 0 0 : ICOND,INIPOS,INI...
-Restart the structural optimization, but refresh the wav...
0 1 0 0 0 : ICOND,INIPOS,IN...
-Restart the molcular dynamics
1 1 1 0 0 : ICOND,INIPOS,IN...
or
1 1 1 1 1 : ICOND,INIPOS,IN...
** Stress, print level [#mec242db]
0 1 : IPRE, IPRI
- IPRE=1 for the stress calculation (not implemented)
- IPRI defines the verbosity of the output. Use IPRI>1 fo...
*** Numbef of SCF, structural optimization/MD, CPU time [...
200 200 0 57200.00 0 : NMD1, NMD2, ite...
- NMD1: Maximum number of SCF steps.
- NMD2: Maximum number of molecular dynamics step. NMD2+1...
- iter_last:
- CPUMAX: Maximu CPU time in second.
- ifstop:
*** Mixing scheme, object to be mixed [#b9db2b83]
3 1 : way_mix, mix_what
|way_mix|Mixing scheme|h
|1|simple mixing|
|2|Broyden|
|3|Broyden2|
|4|DFP|
|5|Pulay|
|6|Blugel|
~
|mix_what| mixing object|h
|1| charge density |
|2| potential |
*** Mixing parameter [#rc59f26a]
0 8 0.8 : starting mixing...
//-ミキシングに関するパラメータ
- start mixing: dummy.
- kbmix: number of previous charges/potentials to be used...
- alpha=mix_alpha: mixing parameter.
*** Mixing parameters for RMM-DIIS [#rb10c315]
0.60 0.50 0.60 0.70 1.00 : DTIM1, DTIM2, D...
- DTIM2: Mixing parameter for RMM-DIIS. Other parameters ...
- dtim_last: Dummy.
*** Time step, MD algorithm, convergence threshold [#i5c2...
30.00 2 1 0.10D-08 1.d-06 : DTIO,IMDALG,IEX...
- DTIO: Molecular dynamics time step in the atomic unit (...
- IMDALG: Molecular dynamics algorithm.
|IMDALG|algorithm|h
|1|Newtonian dynamics|
|2|Quenched molecular dynamics|
|3|Vibrational mode analysis(nfvibrate.data required)|
|4|GDIIS|
|5|TS search by GDIIS|
|6|Nudged elastic band method ([[NEB>計算コードの使い方/S...
|7|Climbing image NEB method ([[CINEB>計算コードの使い方/...
|0|Newtonian dynamics|
|-1|Finite temperature Newtonian dynamics(MVELSC=0:Micro...
|-2|Langevin MD|
- IEXPL: dummy
- EDELTA: Threshold (total energy per atom) for the elect...
*** Smearing, force threshold, stress [#c982dee6]
0.0010 0.10D+02 0 : WIDTH, FORCCR, ...
- WIDTH: Smearing width. Use negative value (>-10.0) for ...
- FORCCR: Force threshold for the structural optimization.
- ISTRESS: 1 for stress calculation (not yet implemented)
*** Exchange correlation and spin [#w4d1ab65]
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...
*** STM [#b146cdc1]
1.00 : destm
STM bias in volt.
*** Type of sampling of G-vectors for the tetrahedron met...
102 : NBZTYP
- NBZTYP specify how to sampel G vectors in the tetrahedr...
*** Dummy lines [#ff4683d3]
0 0 0 : NKX, NKY, NKZ...
0 0 0 : NKX2, NKY2, NKZ...
*** Number of bands [#ned50db1]
8 : NEG (# of bands)
- NEG: The number of bands considered in the calculation....
*** nonlocal pseudopotential scheme [#rb8ce345]
1 : NEXTST (1: G-sp...
- 0: R-space (Do not use when the Davidson scheme is usd)
- 1: G-space
*** Dummy line [#w3a12d64]
0 : 0; random numbe...
*** Diagonalization method [#p94030e1]
2 : imsd (2: Davids...
- IMSD=1: RMM-DIIS
- IMSD=2: Davidson
For a large scale calculation, RMM-DIIS and real space pr...
*** Evaluate the eigenvalue difference [#a761bcbc]
0 : eval. eko diff....
- EVAL_EKO_DIFF: Evaluate the eigenvalue difference from ...
*** PDOS option [#ib01e04f]
0 ...
When NPDOSAO>0, the PDOS calculation is performed. NPDOSA...
*** Empirical parameters for the f electrons (almost dumm...
0 0.0 ...
** Running STATE [#m13e6819]
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 syst...
** Electronic structure analysis [#c5d05162]
*** Atomic orbital projected density of states (AOLDOS/PD...
To calculate the density of states projected onto the ato...
5 : NPDOSAO
1
3
4
9
10
-15.00 5.00 0.20 501 :EPDOS(1), EPDOS(...
2.2 0.3 :RAD, WIDTH FOR T...
1.0 0.3 :RAD, WIDTH FOR T...
0.2 12 :DR, NR
&OTHERS
GAUSSDOS
&END
- NPDOSAO: Number of atoms for which AOLDOS is calculated...
- EPDOS(1): Minimum energy (with respect to the Fermi lev...
- EPDOS(2): Maximum energy (with respect to the Fermi lev...
- EPDOS(3): Smearing width for gaussian (if used). Unused...
- NPDOSE: Mesh for the energy. The interval for the energ...
-- Following lines are added when the gaussian broadening...
&OTHERS
GAUSSDOS
&END
- RAD: Radial (in Bohr) at which atomic orbital is cutoff...
- WIDTH: Smearing width with for the atomic orbital (~0.3...
- DR,NR: Parameters used for the radial integration of p...
* Layer-resolved density of states [#uaa11ba2]
In order to calculate the local densities of states for c...
In this example, it is supposed that ALDOSs for 7 layers ...
&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 t...
- NUMBER_OF_LAYER: Number of layers for which ALDOSs are ...
- LAYER: NUMBER_OF_LAYER+1 z-corrdinates follow (z(1), z(...
- EMIN: Minimum energy with respect to the Fermi level fo...
- EMIN: Maximum energ with respect to the Fermi level for...
- EWIDTH: Gaussian width for the ALDOS calculation
- NPDOSE: Energy mesh for the ALDOS calculation
終了行:
* STATE quick reference [#k9c614c7]
** Input example (CO molecule in a rectangular box) [#w01...
0 0 0 0 0 0 : dummy line (6 i...
5.50 20.00 2 2 2 : GMAX, GMAXP, NT...
1 0 : space group num...
6.00 4.00 4.00 90.00 90.00 90.00 : a, b, c, alpha,...
1 1 1 1 1 1 : knx, kny, knz, ...
1 0 : NCORD, NINV
0.0000 0.0000 0.0000 1 1 1 : cps, iwei, imdt...
2.2000 0.0000 0.0000 1 1 2 : cps, iwei, imdt...
6 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
8 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
0 0 0 0 0 : ICOND, INIPOS, ...
0 1 : IPRE, IPRI
200 200 0 57200.00 0 : NMD1, NMD2, ite...
3 1 : way_mix, mix_what
0 8 0.8 : starting mixing...
0.60 0.50 0.60 0.70 1.00 : DTIM1, DTIM2, D...
30.00 2 1 0.10D-08 1.d-06 : DTIO, IMDALG, I...
0.0010 0.10D+02 0 : WIDTH, FORCCR, ...
ggapbe 1 : XCTYPE, nspin
1.00 : destm
102 : NBZTYP
0 0 0 : NKX, NKY, NKZ...
0 0 0 : NKX2, NKY2, NKZ...
8 : NEG (# of bands)
1 : NEXTST (1: G-sp...
0 : 0; random numbe...
2 : imsd (2: Davids...
0 : eval. eko diff....
0 : npdosao
0 0.0 : SM_dopping
*** Dummy line [#pfbb0721]
0 0 0 0 0 0 : dummy line (6 i...
For historical reason this line remains and needs to be g...
Note that this line is used by a utility program "repeat....
*** Cuotff energies, number of atomic species, number of ...
5.50 20.00 2 2 2 : GMAX, GMAXP, NT...
-GMAX: Maximum wave number corresponding to the kinetic e...
-GMAXP: Maximum wave number corresponding to the kinetic ...
-NTYP: Number of atomic species.~
-NATM: Number of inequivalent atoms by the inversion symm...
-NATM2: Number of total atoms in the unit cell.~
In the current version, inversion symmetry is not taken i...
*** Symmetry and bravis lattice type [#u26587df]
1 0 : space group num...
-NUM_SPACE_GROUP: space group number~
-TYPE: Bravis lattice type:
//-- 0 : simple, 1: body center, 2: face center, 3: a-fac...
|#|bravais lattice type|h
|0|simple|
|1|body-centered|
|2|face-centered|
|3|a-face-centered|
|4|b-face-centered|
|5|c-face-centered|
|6|rhombohedral|
*** Lattice vectors [#h7974f7c]
6.00 4.00 4.00 90.00 90.00 90.00 : a, b, c, alpha,...
-a, b, c: length of the first, second, and third lattice ...
-alpha, beta, gamma: Angles between second and third, thi...
Alternatively, one can define the lattice vectors by usin...
Cartesian
6.00 0.00 0.00
0.00 4.00 0.00
0.00 0.00 4.00
*** K-point mesh [#k3faeda4]
1 1 1 1 1 1 : knx, kny, knz, ...
First 3 integers are used to define the k-point mesh.~
Remaining 3 integers are used to define the k-point shift...
Note that for the hexagonal systems, it is recommended to...
*** Unit of the atomic coordinate, inversion symmetry [#f...
1 0 : NCORD, NINV
//-原子位置の指定方法と空間反転対称性の有無を指定~
-NCORD: 1: Cartesian coordinate (in Bohr radius), 0: redu...
-NINV: 0: no inversion symmetry, 1: inversion symmetry~
Note that NINV=0 is not maintained in the current version...
*** Atomic positions and types [#k01c4794]
0.0000 0.0000 0.0000 1 1 1 : cps, iwei, imdt...
2.2000 0.0000 0.0000 1 1 2 : cps, iwei, imdt...
//- 原子位置と原子種の指定
- 1-3 columns: cps(katm,3) (pos(katm,3)) Atomic coordinat...
- 4th column: iwei(katm) Number of equivalent atoms by th...
- 5th colum: imdtyp(katm) Set 1 when the atom is allowed ...
- 6th column: ityp(katm) Atomic type
*** (Pseudo) atoms [#p39221ee]
6 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
8 0.1500 51577.50 3 1 0.d0 : IATOMN, ALFA, A...
//-原子(擬イオン)に関する情報を入力する。意味のある値は
- 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 potenti...
- 5th column: IVAN Integer to specify if ultrasoft pseudo...
- 6th column: ZETA1 Initial magnetization
*** Restart options for the wave functions [#g1335f5b]
0 0 0 0 0 : ICOND, INIPOS, ...
|ICOND||h
|0|Initialize the wave function. This is used to start an...
|1|Restart SCF by using the existing wave function and ch...
|2|Fixed charge calculation. Wave functions are calculate...
|3|Restart the fixed charge calculation.|
|4|Fixed charge calculation (same as ICOND=2).|
|9| Print the total charge density in real space.|
|11| Print the soft part of the charge density in real sp...
|10|Simple STM simulation.|
|12|DOS calculation.|
|14|Partial density of states (PDOS) calculation.|
|24|K-point resolved partial density of states (PDOS) cal...
|15| Print the wave functions in real space. |
|115| Print the wave functions in real space. Used for th...
|17| Crystal orbital overlap population ([[COOP>STATE_tut...
|117|K-point resolved crystal orbital overlap population ...
|22|Band structure calculation.|
|23|Restart the band structure calculation.|
|33|Atomic layer resolved density of states (ALDOS) calcu...
|133|Old ALDOS|
|40|Generate wave functions and potential.data for GWST (...
|41|Generate wave functions along the high symmetry point...
~
|INIPOS|Restart options for the atomic positions|h
|0|Read the atomic positions from the input file.|
|1|Restart by reading the atomic positions from "restart....
|2|Restart by reading the atomic positions from "GEOMETRY...
~
|INIVEL|Restart options for the atomic positions|h
|0|Initialize the velocity|
|1|Restart by reading the velocities from "restart.data."|
|2|Restart by reading the velocities from "GEOMETRY" (res...
~
|ININOS|Restart options for the Nose thermostat|h
|0| Initialize the thermostat |
|1| Restart the thermostat |
~
|INIACC|Restart options for the accumulator|h
|0|Initialize the accumulator|
|1|Restart the accumulator|
Example:
-Restart only SCF (geometry from input)
1 0 0 0 0 : ICOND,INIPOS,IN...
-Restart the structural optimization
1 1 0 0 0 : ICOND,INIPOS,IN...
-Restart the structural optimization by referring the GEO...
1 2 0 0 0 : ICOND,INIPOS,INI...
-Restart the structural optimization, but refresh the wav...
0 1 0 0 0 : ICOND,INIPOS,IN...
-Restart the molcular dynamics
1 1 1 0 0 : ICOND,INIPOS,IN...
or
1 1 1 1 1 : ICOND,INIPOS,IN...
** Stress, print level [#mec242db]
0 1 : IPRE, IPRI
- IPRE=1 for the stress calculation (not implemented)
- IPRI defines the verbosity of the output. Use IPRI>1 fo...
*** Numbef of SCF, structural optimization/MD, CPU time [...
200 200 0 57200.00 0 : NMD1, NMD2, ite...
- NMD1: Maximum number of SCF steps.
- NMD2: Maximum number of molecular dynamics step. NMD2+1...
- iter_last:
- CPUMAX: Maximu CPU time in second.
- ifstop:
*** Mixing scheme, object to be mixed [#b9db2b83]
3 1 : way_mix, mix_what
|way_mix|Mixing scheme|h
|1|simple mixing|
|2|Broyden|
|3|Broyden2|
|4|DFP|
|5|Pulay|
|6|Blugel|
~
|mix_what| mixing object|h
|1| charge density |
|2| potential |
*** Mixing parameter [#rc59f26a]
0 8 0.8 : starting mixing...
//-ミキシングに関するパラメータ
- start mixing: dummy.
- kbmix: number of previous charges/potentials to be used...
- alpha=mix_alpha: mixing parameter.
*** Mixing parameters for RMM-DIIS [#rb10c315]
0.60 0.50 0.60 0.70 1.00 : DTIM1, DTIM2, D...
- DTIM2: Mixing parameter for RMM-DIIS. Other parameters ...
- dtim_last: Dummy.
*** Time step, MD algorithm, convergence threshold [#i5c2...
30.00 2 1 0.10D-08 1.d-06 : DTIO,IMDALG,IEX...
- DTIO: Molecular dynamics time step in the atomic unit (...
- IMDALG: Molecular dynamics algorithm.
|IMDALG|algorithm|h
|1|Newtonian dynamics|
|2|Quenched molecular dynamics|
|3|Vibrational mode analysis(nfvibrate.data required)|
|4|GDIIS|
|5|TS search by GDIIS|
|6|Nudged elastic band method ([[NEB>計算コードの使い方/S...
|7|Climbing image NEB method ([[CINEB>計算コードの使い方/...
|0|Newtonian dynamics|
|-1|Finite temperature Newtonian dynamics(MVELSC=0:Micro...
|-2|Langevin MD|
- IEXPL: dummy
- EDELTA: Threshold (total energy per atom) for the elect...
*** Smearing, force threshold, stress [#c982dee6]
0.0010 0.10D+02 0 : WIDTH, FORCCR, ...
- WIDTH: Smearing width. Use negative value (>-10.0) for ...
- FORCCR: Force threshold for the structural optimization.
- ISTRESS: 1 for stress calculation (not yet implemented)
*** Exchange correlation and spin [#w4d1ab65]
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...
*** STM [#b146cdc1]
1.00 : destm
STM bias in volt.
*** Type of sampling of G-vectors for the tetrahedron met...
102 : NBZTYP
- NBZTYP specify how to sampel G vectors in the tetrahedr...
*** Dummy lines [#ff4683d3]
0 0 0 : NKX, NKY, NKZ...
0 0 0 : NKX2, NKY2, NKZ...
*** Number of bands [#ned50db1]
8 : NEG (# of bands)
- NEG: The number of bands considered in the calculation....
*** nonlocal pseudopotential scheme [#rb8ce345]
1 : NEXTST (1: G-sp...
- 0: R-space (Do not use when the Davidson scheme is usd)
- 1: G-space
*** Dummy line [#w3a12d64]
0 : 0; random numbe...
*** Diagonalization method [#p94030e1]
2 : imsd (2: Davids...
- IMSD=1: RMM-DIIS
- IMSD=2: Davidson
For a large scale calculation, RMM-DIIS and real space pr...
*** Evaluate the eigenvalue difference [#a761bcbc]
0 : eval. eko diff....
- EVAL_EKO_DIFF: Evaluate the eigenvalue difference from ...
*** PDOS option [#ib01e04f]
0 ...
When NPDOSAO>0, the PDOS calculation is performed. NPDOSA...
*** Empirical parameters for the f electrons (almost dumm...
0 0.0 ...
** Running STATE [#m13e6819]
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 syst...
** Electronic structure analysis [#c5d05162]
*** Atomic orbital projected density of states (AOLDOS/PD...
To calculate the density of states projected onto the ato...
5 : NPDOSAO
1
3
4
9
10
-15.00 5.00 0.20 501 :EPDOS(1), EPDOS(...
2.2 0.3 :RAD, WIDTH FOR T...
1.0 0.3 :RAD, WIDTH FOR T...
0.2 12 :DR, NR
&OTHERS
GAUSSDOS
&END
- NPDOSAO: Number of atoms for which AOLDOS is calculated...
- EPDOS(1): Minimum energy (with respect to the Fermi lev...
- EPDOS(2): Maximum energy (with respect to the Fermi lev...
- EPDOS(3): Smearing width for gaussian (if used). Unused...
- NPDOSE: Mesh for the energy. The interval for the energ...
-- Following lines are added when the gaussian broadening...
&OTHERS
GAUSSDOS
&END
- RAD: Radial (in Bohr) at which atomic orbital is cutoff...
- WIDTH: Smearing width with for the atomic orbital (~0.3...
- DR,NR: Parameters used for the radial integration of p...
* Layer-resolved density of states [#uaa11ba2]
In order to calculate the local densities of states for c...
In this example, it is supposed that ALDOSs for 7 layers ...
&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 t...
- NUMBER_OF_LAYER: Number of layers for which ALDOSs are ...
- LAYER: NUMBER_OF_LAYER+1 z-corrdinates follow (z(1), z(...
- EMIN: Minimum energy with respect to the Fermi level fo...
- EMIN: Maximum energ with respect to the Fermi level for...
- EWIDTH: Gaussian width for the ALDOS calculation
- NPDOSE: Energy mesh for the ALDOS calculation
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