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Merge pull request #22 from vishnu2709/master
Added KUBO tutorial files and removed factor of 2....
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,184 @@ | ||
| ================================================================================ | ||
| Input parameter data file | ||
| LSMS code (version 2.0) | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| System-related Parameters | ||
| ===========================+==================================================== | ||
| Text Identification :: AlCoCrFeNi | ||
| Alloy System Description :: AlCoCrFeNi high entropy alloy, fcc structure | ||
| No. Atoms in System (> 0) :: 1 | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Position and Potential Data Files | ||
| ===========================+==================================================== | ||
| Atomic Position File Name :: position.dat | ||
| Default Potential Input File Name :: AlCoCrFeNi_mt_v | ||
| Default Potential Input File Form :: 1 | ||
| = 0: ASCII Format ---------- | ||
| = 1: XDR Format ---------- | ||
| = 2: HDF Format ---------- | ||
| = 3: Machine Dependent Binary ---- | ||
| Default Potential Output File Name :: AlCoCrFeNi_mt_w | ||
| Default Potential Output File Form :: 1 | ||
| = 0: ASCII Format ---------- | ||
| = 1: XDR Format ---------- | ||
| = 2: HDF Format ---------- | ||
| = 3: Machine Dependent Binary ---- | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| SCF-related Parameters | ||
| ===========================+==================================================== | ||
| Stop-at Routine Name :: main | ||
| No. Iterations (> 0) :: 49 | ||
| Method of SCF Calculation :: 3 | ||
| -2. Single Site ----------- | ||
| -1. ScreenKKR-LSMS -----------(To be implemented) | ||
| 0. Screen-KKR -----------(To be implemented) | ||
| 1. LSMS ----------- | ||
| 2. KKR ----------- | ||
| 3. KKR-CPA ----------- | ||
| 5. KKR-CPA-SRO ----------- | ||
| Output to Screen (y/n) :: n | ||
| Temperature Parameter (K) :: 0.000 | ||
| Val. Electron Rel (>= 0) :: 0 | ||
| 0. Non-relativitic --------- | ||
| 1. Scalar-relativitic --------- | ||
| 2. Full-relativitic --------- | ||
| Core Electron Rel (>= 0) :: 0 | ||
| 0. Non-relativitic --------- | ||
| 1. Full-relativitic --------- | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| LDA Potential-related Parameters | ||
| ===========================+==================================================== | ||
| Potential Type (>= 0) :: 1 | ||
| 0. Muffin-tin ---------- | ||
| 1. ASA ---------- | ||
| 2. Muffin-tin ASA ---------- | ||
| 3. Full ---------- | ||
| 4. Muffin-Tin Test ---------- | ||
| 5. Empty Lattice ---------- | ||
| 6. Mathieu Potential ---------- | ||
| Exch-Corr. LDA Type (>= 0) :: 1 | ||
| Note: The input can be either one of the following numbers or, e.g., | ||
| LDA_X+LDA_C_HL for Hedin-Lundqvist LDA functional, or GGA_X_PBE+GGA_C_PBE | ||
| for PBE GGA function, etc.. The naming convention here follows the definition | ||
| given in LibXC. | ||
| 0. Barth-Hedin --------- | ||
| 1. Vosk-Wilk-Nusair --------- | ||
| 2. Perdew-Zunger --------- | ||
| 3. Perdew-Wang GGA --------- | ||
| 4. PBE --------- | ||
| Uniform Grid Parameters :: 64 64 64 | ||
| = 2^n with n =1, 2, ... Three intergers used to define the grid numbers along | ||
| three Bravais lattice vector directions | ||
| Note: Uniform grid is used for calculating the non-spherical electrostatic | ||
| potential, so it is only used for the full-potential calculation. | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Energy (Ryd.) Contour Parameters | ||
| ===========================+==================================================== | ||
| Read E-mesh from emeshs.inp :: 0 | ||
| 0. No --------- | ||
| 1. Yes. In this case, the following data have no effect | ||
| No. Energy Grids :: 30 | ||
| Real Axis Bottom, erbot :: -0.40 | ||
| SS Real Axis Int. Method :: 0 | ||
| 0. Uniform | ||
| 1. Adaptive | ||
| SS Real Axis Int. Points :: 300 | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Magnetism-related Parameters | ||
| ===========================+==================================================== | ||
| # Moment Direction File Name :: Evec_input.dat | ||
| Spin Index Param (>= 1) :: 2 | ||
| 1. No Spin --------- | ||
| 2. Spin-polarized --------- | ||
| 3. Spin-canted --------- | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Scattering Theory-related Parameters | ||
| ===========================+==================================================== | ||
| Default Lmax-T matrix :: 4 | ||
| Default No. Rad Points ndivin :: 1001 | ||
| = 0: Not specified --------------- | ||
| > 0: Speciflied. Note: 0 < r(j)=exp(j*hin) <= rmt, j=1,2,...,ndivin | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| R-space or K-space Related Parameters | ||
| ===========================+==================================================== | ||
| Default LIZ Cutoff Radius :: 8.5 | ||
| Scheme to Generate K (>=0) :: 0 | ||
| 0. Special K-points --------- | ||
| 1. Tetrahedron --------- | ||
| 2. Direction --------- | ||
| Kx, Ky, Kz Division (> 0) :: 20 20 20 | ||
| Symmetrize BZ Integration :: 1 | ||
| 0. No --------- | ||
| 1. Yes --------- | ||
| -2. Yes(Equiv. points) --------- | ||
| ===========================+==================================================== | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Mixing and Tolerance Parameters | ||
| ===========================+==================================================== | ||
| Mixing algorithm :: 2 | ||
| 0. Simple Mixing --------- | ||
| 1. D.G.A. Mixing --------- | ||
| 2. Broyden Mixing --------- | ||
| Mixing quantity type :: 1 | ||
| 0. Charge mixing --------- | ||
| 1. Potential mixing --------- | ||
| Default Mixing Parameter :: 0.1 | ||
| Energy (Ryd) Tol (> 0) :: 0.000005 | ||
| Potential Tol (> 0) :: 0.0000001 | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Mixing and Tolerance Parameters for Effective Medium | ||
| ===========================+==================================================== | ||
| Maximum Effective Medium Iterations :: 80 | ||
| Effective Medium Mixing Scheme :: 2 | ||
| = 0: Simple mixing; = 1: Anderson mixing; = 2: Broyden mixing; = 3: Anderson Mixing by Messina group | ||
| Effective Medium Mixing Parameters :: 0.1000 0.1000 | ||
| Note: The first mixing value is for the energy points in standard mixing mode; the second mixing value | ||
| is for the energy points in conservative mixing mode | ||
| Effective Medium Mixing eSwitch Value :: 0.003 | ||
| Note: If Re[E] > 0 and Im[E] < eSwitch, the effective medium iteration is switched to the conservative mode | ||
| Effective Medium T-matrix Tol (> 0) :: 0.0000001 | ||
| Number of SRO Parameters :: 3 | ||
| SRO Parameters :: 0.0 1.0 0.0 | ||
| ===========================+==================================================== | ||
| DOS Run ID :: 0 | ||
| = 0: DOS along the real energy axis will not be calculated (Default); | ||
| > 0: An integer representing the global index of an atom, to indicate the DOS to be calculated for the atom; | ||
| = -1: DOS will be calculated for all the atoms. | ||
| ================================================================================ | ||
| * * * * * * * * * | ||
| ================================================================================ | ||
| Conductivity Parameters | ||
| ===========================+==================================================== | ||
| Conductivity Calculation :: 1 | ||
| = 0: regular DFT will be performed | ||
| = 1: conductivity will be calculated (note that the input potential will be used) | ||
| Fermi Energy Imaginary Part :: 0.00005 | ||
| Integrate Upto Muffin Tin :: 1 | ||
| = 0: Current integration will be done on entire WS cell | ||
| = 1: Current integration will be done upto MT | ||
| Use Cubic Symmetry :: 1 | ||
| = 0: All 9 elements of conductivity tensor will be calculated | ||
| = 1: Only (11) element will be calculated (saves time) | ||
| Vertex Corrections :: 1 | ||
| = 0: Ignore Vertex Corrections | ||
| = 1: Include Vertex Corrections | ||
| ================================================================================ |
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