A system for analyzing the optical properties of materials based on high-throughput computing

Abstract

The present application discloses a system for analyzing the optical properties of materials based on high-throughput calculations, a basic parameter setting module and a calling module, wherein the calling module is used to call software for calculations, and the basic parameter setting module is used to set parameters that must be set for the normal operation of the program. The basic parameter setting module includes a comprehensive module and a single module, wherein the comprehensive module provides a number of default module groups for selection, and the default module group is composed of a number of single modules, which solves the problems that existing calculation software programs and calculation methods are difficult to quickly obtain the second-order nonlinear optical (NLO) response of materials, cannot be extended to high-throughput calculations of NLO materials, and currently lack a thorough analysis of the theoretical mechanism of NLO materials.

Description

Technical Field

[0001] This application relates to a system for analyzing the optical properties of materials based on high-throughput computation, belonging to the field of optical property analysis. Background Technology

[0002] Nonlinear optical materials (NLOs) are important inorganic optoelectronic functional materials and indispensable key materials in high-tech and modern military technologies. NLOs utilize second-order or higher-order nonlinear effects to achieve laser frequency conversion. Applications in the ultraviolet region include optical communication signal processing, precision microfabrication, and photochemistry; applications in the infrared region include military laser-infrared countermeasures, laser communication, and trace gas detection in civilian fields. Research on nonlinear optical materials is of great significance, contributing to the development of my country's independent high-tech industries and ensuring national defense and information security.

[0003] Current research and development of new materials mainly relies on researchers' scientific intuition and numerous repetitive trial-and-error experiments. In fact, some experiments can be conducted using existing efficient and accurate computing tools. The core technology of high-throughput computing is the "dataflow concept at the architecture level," emphasizing high throughput, strong real-time performance, low latency, and easy scalability. High-throughput design of NLO materials faces several challenges: First, band gap is a necessary physical property for calculating optical properties, but first-principles calculations based on density functional theory cannot accurately obtain quasiparticle energies, making it difficult to obtain accurate band gaps for insulators or semiconductors. Second, accurate calculation of frequency doubling coefficients is extremely time-consuming and resource-intensive; existing computing software programs cannot be extended to high-throughput calculations of NLO materials, severely hindering large-scale computation. Third, the core of high-throughput calculation methods for NLO materials lies in finding "screening criteria," that is, exploring the quantitative relationship between the function and structural composition of NLO materials. However, a thorough understanding of the theoretical mechanisms of NLO materials is currently lacking, and the nature of the nonlinear effects generated by the interaction between light and matter remains unclear. Overcoming these "speed-limiting steps," finding fundamental physical properties directly related to the frequency doubling factor, and developing a full-chain high-throughput computing method to efficiently predict material properties and develop new materials are the core scientific problems that need to be solved in the current NLO materials high-throughput computing. Summary of the Invention

[0004] To address the problems of existing computational software programs and methods, such as difficulty in quickly obtaining the second-order nonlinear optical (NLO) response of materials, inability to extend to high-throughput calculations of NLO materials, and lack of thorough understanding of the theoretical mechanism of NLO materials, this application provides, according to one aspect, a module including a basic parameter setting module and a calling module.

[0005] The calling module is used to call the software to perform calculations;

[0006] The basic parameter setting module is used to set the parameters that must be set for the program to run normally.

[0007] The basic parameter setting module includes a single module and a comprehensive module. The comprehensive module provides several default module groups for selection.

[0008] The basic parameter setting module also includes Vasprun, Vaspoprun and HTOPDIR parameters, which are used to modify the running path according to the user's running environment.

[0009] The default module group consists of several individual modules;

[0010] The default module group includes a first module group, used for calculations based on the optical properties and other physical properties of the hybrid density functional bandgap;

[0011] Optionally, the single module includes:

[0012] The Relax module is used for structure optimization.

[0013] Optionally, the structural optimization of the Relax module includes the following steps:

[0014] S1: Invokes Vasp, which uses KSPACING=0.2 by default during the structural optimization process;

[0015] The system structure was optimized using parameters IBRION = 2 and EDIFFG = -0.002. The optimization results include two types:

[0016] S1-1: If the calculation results do not converge and the first basic structure is obtained, the convergence accuracy is reduced, and the system is optimized using parameters IBRION = 2 and EDIFFG = -0.005 to obtain the first intermediate structure.

[0017] The system structure was further optimized using parameters IBRION = 1 and EDIFFG = -0.005, and the first optimized structure was finally obtained.

[0018] S1-2: The calculation results converge, and the second basic structure is obtained. Then, the system is further optimized using the parameters IBRION = 1 and EDIFFG = -0.002 to finally obtain the second optimized structure.

[0019] The parameters called during the calculation process and whether the calculation has converged can be viewed in the LOG-***.dat file;

[0020] The program does not check whether the final optimization result has converged. If there are no errors during the structural optimization process, it will directly use the obtained structural parameters for the next calculation.

[0021] The Static module is used for static calculations;

[0022] Optionally, the Static module performs static calculations including the following steps:

[0023] S2: Perform static calculations using the parameters of the first or second optimized structure finally obtained in S1, with a calculation accuracy of EDIFF = 0.00001, and using ISMEAR = -5 and KSPACING = 0.12 for calculation;

[0024] If an error occurs during static calculation or the calculation result fails to meet the convergence condition, the program will automatically stop and output the error message to the LOG-***.dat file.

[0025] The Dos module is used to calculate the density of states.

[0026] Optionally, the Dos module calculates the density of states by the following steps:

[0027] S5: Calculation precision EDIFF = 0.00001, using LORBIT = 10, KSPACING = 0.12;

[0028] NEDOS is configured with three levels based on the size of the system: 2001, 4001, and 6001.

[0029] If an error occurs during the calculation, the program will stop automatically.

[0030] Information related to program execution will be output to the LOG-XX.dat file.

[0031] The Band module is used to calculate the band structure;

[0032] Optionally, the Band module calculates the material band structure by the following steps:

[0033] S6: Calculation precision EDIFF = 0.00001, NBANDS = static calculated band number of the system + 50;

[0034] By identifying the spatial group of the material after structural optimization, VASPKit is called to generate the K-point path in the KPOINTS file, and 15 points are taken between every two K-points.

[0035] If an error occurs during the calculation, the program will stop automatically.

[0036] Information related to program execution will be output to the LOG-***.dat file.

[0037] The Bader module is used for bader charge analysis.

[0038] Optionally, the Bader module calculates the material's bader charge by including the following steps:

[0039] S7: Calculation precision EDIFF = 0.00001, KSPACING = 0.12;

[0040] If an error occurs during the calculation, the program will stop automatically.

[0041] Information related to program execution will be output to the LOG-***.dat file.

[0042] The ELF_con module is used to calculate the electronic localization function;

[0043] Optionally, the ELF_con module calculates the material electronic localization function by the following steps:

[0044] S8: Calculation precision EDIFF = 0.00001, KSPACING = 0.12;

[0045] If an error occurs during the calculation, the program will stop automatically.

[0046] If the calculation result does not meet the convergence condition, the current calculation result will be used.

[0047] Information related to program execution will be output to the LOG-XX.dat file.

[0048] The Elastic_con module is used to calculate mechanical properties;

[0049] Optionally, the Elastic_con module calculates mechanical properties by the following steps:

[0050] S9: Calculation accuracy EDIFF = 0.00001, EDIFFG is the same as the parameters set in the structure optimization module, using ISMEAR = -5 and KSPACING = 0.2 for calculation;

[0051] If an error occurs during the calculation or the calculation result fails to meet the convergence condition, the program will automatically stop and output the error information to the LOG-XX.dat file.

[0052] The Cohp module is used to calculate the crystal orbital overlap population.

[0053] Optionally, the Cohp module calculates the crystal orbital overlap population using the following steps:

[0054] S10: Call Vasp for self-consistent computation;

[0055] The calculation precision is set to EDIFF = 0.00001, ISMEAR = -5, KSPACING is set to the same as the static calculation, and NBANDS is set to the sum of the number of orbitals of all atoms in the lattice.

[0056] Default orbital information is stored in the file HTOPDIR / doc / cohp-val-electron.dat;

[0057] If an error occurs during the calculation or the calculation result fails to meet the convergence condition, the program will automatically stop and the error message will be output to the LOG-***.dat file;

[0058] S10-1: Using the data obtained from the self-consistent calculation in S10, call lobster to calculate the COHP of the material, and determine the required chemical bond information based on the electron gain and loss of elements and the distance between two elements.

[0059] The interatomic distances are referenced from the data in the HTOPDIR / doc / cohp-bond-pair.dat document;

[0060] Bader charge is used to determine the valence state of an atom. If the bader charge is not calculated, the calculation stops immediately.

[0061] The Optic_EgEXP module calculates optical properties using experimental band gaps.

[0062] The Optic_EgHSE module uses the bandgap calculated by HSE to calculate optical properties;

[0063] Optionally, the prerequisite for calling the Optic_EgHSE module includes calling the HSE module, which is used to perform HSE calculations, including the following steps:

[0064] S3: Perform HSE calculation using the parameters of the first or second optimized structure finally obtained in S1, with a calculation accuracy of EDIFF = 0.00001, using ISMEAR = 0, SIGMA = 0.02, and KSPACING set to 0.3 or 0.34 depending on the size of the system.

[0065] If an error occurs during HSE calculation or the calculation result fails to meet the convergence condition, the program will automatically stop.

[0066] Optionally, calculating the optical properties of a material includes the following steps:

[0067] S4: Call Vasp (some adjustments need to be made to the output of the Optic file in Vasp). KSPACING is set to three levels according to the size of the system: 0.2, 0.16 or 0.12.

[0068] The NBUDS values ​​for optical property calculation can be read from the input file. If not specified, they will be set to the default value, which is four times the band number obtained from static calculation.

[0069] If an error occurs during the calculation, the program will stop automatically.

[0070] If the calculation result does not meet the convergence condition, a warning message will be output, and the user will be required to determine whether the result is reliable.

[0071] Information related to program execution will be output to the LOG-***.dat file;

[0072] If the program encounters an error and stops running, you need to debug the input parameters by referring to the LOG-***.dat file and the output file of the Vasp run.

[0073] The program automatically determines whether the first optimized structure or the second optimized structure has a center of symmetry, and the determination result includes two types:

[0074] S4-1: Has a center of symmetry, only linear optical properties are calculated;

[0075] S4-2: Without a center of symmetry, calculate linear and second-order nonlinear optical properties and analyze the material using atomic response theory;

[0076] Depending on the module selected, Optic_EgEXP and Optic_EgHSE will be called to analyze the optical properties of the material;

[0077] The main difference between these two modules lies in the setting of the scissor operator value. Since the band gap value of a material calculated by density functional theory is generally smaller than the experimental band gap value, and the band gap has a significant impact on the optical properties of the material, a scissor operator is needed for correction.

[0078] In Optic_EgEXP, the value of the scissor operator is the experimental value minus the calculated bandgap value, while in Optic_EgHSE, the value of the scissor operator is the bandgap value calculated by HSE minus the statically calculated bandgap value.

[0079] Calling the Optic_EgEXP module requires inputting the value of Eg_EXP into the input file, while calling the Optic_EgHSE module requires calling the HSE module at the same time.

[0080] For single-module calculations, some module calculations require preconditions. For example, except for structural optimization, static calculations are required, and Bader charge analysis must be performed before calculating Cohp.

[0081] Apart from the Relax and Static modules, all other modules need to be set with parameters and participate in calculations based on the results of static calculations. If no static calculation results are obtained and other modules besides structural optimization are called, the software will report an error and stop the calculation.

[0082] If the program is called a second time, the software can identify whether the corresponding module has already been calculated in the previous call.

[0083] For modules that have already undergone calculations, the results will be analyzed directly without performing secondary calculations.

[0084] Optionally, the first module group includes the Relax module, Static module, Optic_EgHSE module, DOS module, Band module, Bader module, ELF_con module, Elastic_con module, and Cohp module;

[0085] Without setting any parameters, the first module group is selected by default for calculation;

[0086] Optionally, the default module group further includes a second module group for calculations based on the optical properties and other physical properties of the experimental bandgap;

[0087] The second module group includes the Relax module, Static module, Optic_EgEXP module, DOS module, Band module, Bader module, ELF_con module, Elastic_con module, and Cohp module.

[0088] Optionally, the default module group also includes a third module group for optical property and other physical calculations based on experimental band gap and hybrid density functional band gap;

[0089] The third module group includes the Relax module, Static module, Optic_EgEXP module, Optic_EgHSE module, DOS module, Band module, Bader module, ELF_con module, Elastic_con module, and Cohp module.

[0090] Optionally, the calling module is configured with parameters for calling software, and the called software includes at least one of the following:

[0091] Vasp, Cif2cell, ARTATOP, Vaspkit, Phonopy, lobster;

[0092] If the above software cannot be called directly, then the absolute path of the program must be written.

[0093] Optionally, the Vasp can be invoked in two ways:

[0094] Direct invocation is suitable when parallelism is not used during computation;

[0095] Invoke parallelism, applicable when parallelism is used during computation.

[0096] If used on a supercomputer, the commands for invoking parallel computing need to be modified according to the actual situation.

[0097] Optionally, when the calling module calls Vasp, it recompiles part of Vasp's source code and then outputs the data required for subsequent calculations of optical properties.

[0098] Optionally, the basic parameter setting module also includes an NPAR parameter, which is set in the same way as the NPAR parameter in Vasp.

[0099] Optionally, the basic parameter setting module also includes the HTOPDIR parameter, which describes the installation location of the HTOP program.

[0100] Optionally, the calling module includes a cif2cellrun parameter, which describes the commands required to call the Cif2cell software for calculation;

[0101] The calling module includes the artatoprun parameter, which describes the commands required to call the AARTATOP software to perform calculations;

[0102] The calling module includes the Vaspkitrun parameter, which describes the commands required to call the software Vaspkit to perform calculations;

[0103] The calling module includes the phonopyrun parameter, which describes the commands required to call the Phonopy software to perform calculations;

[0104] Optionally, it also includes an optional parameter setting module, which includes specific optional parameters and general optional parameters;

[0105] The specific optional parameters are set for specific modules and do not need to be set when the module is not running.

[0106] The generally optional parameters are set by the program according to the calculation system. Users can set them manually if they have special needs, and they do not need to set them if they do not have special needs.

[0107] Optionally, the specific optional parameters include the Eg_EXP parameter, which is a floating-point number set for the Optic_EgEXP module and is used to describe the experimentally measured bandgap value that needs to be input when this module is running.

[0108] The format of the input file is: Eg_EXP = 1.0

[0109] This indicates that the experimental band gap value used in the calculation for this material is 1.0 eV.

[0110] Optionally, the specific optional parameters include the COHPrun parameter, which defaults to lobster and is set for the Cohp module. It is used to start the module to call the lobster software for calculation when this module is run.

[0111] For example, COHPrun = lobster-4.0.0

[0112] This indicates that lobster-4.0.0 is being used for calculations.

[0113] Optionally, the general optional parameters include the NBAND_Optic parameter, which is an integer and has a default value of 4 times the number of bands obtained by static calculation. It is used to describe the number of bands that needs to be set when calculating optical properties.

[0114] Optionally, the general optional parameters include the EUT parameter, which is a floating-point number and has a default value of 1.5 times the maximum ENMAX of the pseudopotentials in the compound constituent elements;

[0115] This parameter is set the same as the ENCUT parameter in Vasp.

[0116] Optionally, the specific optional parameters include the COHPbondlen parameter, which is set for the Cohp module and is used to describe the element symbols and atomic spacing when additional calculations of interactions between two atoms are required. The default value of the atomic spacing uses the data provided in the VESTA software. The COHP module in HTOP calculates the interactions between anions and cations in the system by default. If it is believed that there are interactions between the same elements in the compound, such as Si-Si; or if it is believed that the atomic spacing between different elements in the compound is large but the interactions still need to be considered, then the parameter COHPbondlen needs to be corrected to increase or recalculate the required interatomic interactions.

[0117] Example: COHPbondlen = Te Te 3.6

[0118] This indicates the calculation of interactions between Te and Te at a distance of less than 3.6 Å.

[0119] Optionally, the specific optional parameters include the AEXX parameter, which is a floating-point number with a default value of 0.25, used to describe the parameter AEXX when calculated using the HSE06 hybrid functional module in Vasp.

[0120] The beneficial effects that this application can produce include:

[0121] 1. Based on a given compound structure, high-throughput first-principles calculations can be performed to calculate the linear and second-order nonlinear optical responses of compounds in batches, and to quantitatively analyze the atomic and orbital contributions of the optical responses. This function not only helps to classify the functional units of NLO materials and find new high-performance NLO materials, but also provides important insights into understanding the nature of the interaction between photoelectric fields and matter.

[0122] 2. The system for analyzing the optical properties of materials based on high-throughput calculation provided in this application can perform calculations on basic electronic structure (including structure optimization, self-consistent calculation, density of states, band structure based on standard density functional theory or hybrid density functional theory), Bader charge, ELF, elastic mechanical properties, crystal orbital Hamiltonian population (COHP), and automatically analyze, process and plot the results.

[0123] 3. The system for analyzing the optical properties of materials based on high-throughput computation provided in this application can accurately obtain the linear and nonlinear optical polarizability of materials on a large scale;

[0124] 4. The system for analyzing the optical properties of materials based on high-throughput computation provided in this application can obtain quantitative NLO functional units of materials on a large scale, and can be used for overall analysis by combining the electronic structure, chemical bonds, charge and optical properties of materials with single-atom and orbital contributions;

[0125] 5. The system for analyzing the optical properties of materials based on high-throughput calculation provided in this application is simple to operate, highly portable, and allows users to select different module combinations according to their needs. It can also intelligently adjust parameters according to the compound system, exhibiting good adaptability. It can automatically determine the calculation steps based on existing results, avoiding repeated calculations and analyses. Attached Figure Description

[0126] Figure 1 To calculate AgGaS2(I) in one embodiment of this application The program execution results related to the properties of 2d);

[0127] Figure 2 This refers to the text information of LOG-083-AGS_I-42d.dat in one embodiment of this application;

[0128] Figure 3 This refers to the text information of OUTPUT-AGS_I-42d.dat in one embodiment of this application;

[0129] Figure 4 This refers to the text information of RESULT-AGS_I-42d.dat in one embodiment of this application;

[0130] Figure 5 This refers to the text information of ART-AGS_I-42d.dat in one embodiment of this application;

[0131] Figure 6 This is the text information of Optic-AGS_I-42d.dat in one embodiment of this application;

[0132] Figure 7 This is the content of the result-AGS_I-42d folder in one embodiment of this application;

[0133] Figure 8 This is the content of result-AGS_I-42d / band in one embodiment of this application;

[0134] Figure 9 This is an energy band diagram plotted using xmgrace based on calculated data in one embodiment of this application;

[0135] Figure 10 This is the content of result-AGS_I-42d / cohp in one embodiment of this application;

[0136] Figure 11 This is the COHP calculation result of Ag-S chemical bonds in one embodiment of this application;

[0137] Figure 12 This is the content of result-AGS_I-42d / dos in one embodiment of this application;

[0138] Figure 13 This refers to the result-AGS_I-42d / Optic content in one embodiment of this application;

[0139] Figure 14 This is the result of scis_EXP in one embodiment of this application;

[0140] Figure 15 This is the content of result-AGS_I-42d / pic in one embodiment of this application;

[0141] Figure 16 This is the content of PLOT-AGS_I-42d.eps in one embodiment of this application. Detailed Implementation

[0142] The present application is described in detail below with reference to the embodiments, but the present application is not limited to these embodiments.

[0143] According to one embodiment of this application, HTOP is used to call all modules to calculate AgGaS2(I The relevant properties of 2d) include the following steps:

[0144] 1. Prepare the input file and set the parameters according to the actual situation. Select the third module group for calculation, where:

[0145] NPAR = 32

[0146] Eg_EXP = 2.64

[0147] ECUT = 600

[0148] AEXX = 0.3

[0149] Vasprun = mpirun -np 32 / public / ... / Vasp_std (path)

[0150] Vaspoprun = mpirun -np 32 / public / ... / Vasp_std (path)

[0151] COHPrun = lobster-4.0.0

[0152] HTOPDIR = / public / ... / htop (path)

[0153] The specific settings for the parameters describing the relevant paths need to be modified according to the actual situation;

[0154] 2. Prepare a CIF file containing the compound structure data; the filename must not contain parentheses.

[0155] 3. Use the command: htop>log to invoke the program for calculation;

[0156] If using supercomputing nodes for computation, the relevant dependent software, such as the environment variables for Python and Phonopy, need to be configured in the running script.

[0157] 4. Calculation results are as follows Figure 1 As shown, the processed calculation results are stored in the result-AGS_I-42d folder, and the detailed calculation process of each module is stored in the corresponding folder.

[0158] 5. The relevant text information is as follows:

[0159] (1) LOG-083-AGS_I-42d.dat, see the text content. Figure 2 ;

[0160] Output program running information, such as the reason for calculation failure, the running time of different modules during the calculation, and some important parameters in the calculation process.

[0161] (2) OUTPUT-AGS_I-42d.dat, see the text content. Figure 3 ;

[0162] The structured output of physicochemical property data of compounds facilitates the collection of relevant information for different compounds.

[0163] (3) RESULT-AGS_I-42d.dat, see text content Figure 4 ;

[0164] Specifically targeting outputs of important optical properties, and providing structured outputs of calculated results for experimental band gaps and hybrid density functional band gaps.

[0165] (4) ART-AGS_I-42d.dat, see the text content. Figure 5 ;

[0166] Based on atomic response theory analysis, the contributions of different element valence bands, conduction bands, and corresponding orbitals to the SHG coefficients are output.

[0167] (5) Optic-AGS_I-42d.dat, see the text content. Figure 6 ;

[0168] The output includes data such as refractive index, birefringence, and various components of the second-order nonlinear optical polarizability tensor at 0 eV, 0.65 eV, and 1.167 eV.

[0169] (6) See the contents of the result-AGS_I-42d folder. Figure 7 ;

[0170] This folder contains the calculation results processed by each module:

[0171] A.AGS_I-42d-relaxed.cif: Optimized crystal structure;

[0172] B.result-AGS_I-42d / band: See also Figure 8 ;

[0173] You can use the data in BANDSTRUCTURE to draw a band structure diagram. The horizontal axis represents different k-points, and the vertical axis represents energy. The values ​​of the k-points can be found in KPATH.in.

[0174] The band structure diagram plotted using xmgrace with the calculated data is shown in [reference]. Figure 9 ;

[0175] C.result-AGS_I-42d / cohp: See also Figure 10 ;

[0176] The bondpair folder contains Ag-S and Ga-S interactions, such as COHP calculation results for Ag-S chemical bonds; see [link to relevant documentation]. Figure 11 ;

[0177] D.COHPCAR.ave_Ag-S: Data on the overlap population of crystal orbitals between Ag and S as a function of energy. It can be used to analyze the bonding between Ag and S. For detailed information on COHP, please refer to (http: / / www.cohp.de / ).

[0178] E.result-AGS_I-42d / dos: See also Figure 12 ;

[0179] Wherein, TDOS_* represents the corresponding orbital state density distribution of different atoms;

[0180] F.result-AGS_I-42d / Optic: See also Figure 13 ;

[0181] The output includes linear and second-order nonlinear optical properties, as well as the contribution of individual atoms to the second-order nonlinear optical properties, such as the results from scis_EXP. See [link to scis_EXP]. Figure 14 ;

[0182] G.result-AGS_I-42d / pic: See also Figure 15 ;

[0183] The program generates the gnuplot script PLOT-AGS_I-42d.gnu, which, upon execution, produces DOS, COHP, and second-order nonlinear optical coefficient partial response functional images in eps format. (See PLOT-AGS_I-42d.eps for details.) Figure 16 .

[0184] The above description is only a part of the embodiments of this application and is not intended to limit this application in any way. Although this application discloses preferred embodiments as above, it is not intended to limit this application. Any changes or modifications made by those skilled in the art without departing from the scope of the technical solution of this application using the disclosed technical content are equivalent to equivalent implementation cases and all fall within the scope of the technical solution.

Claims

1. A system for analyzing the optical properties of materials based on high-throughput computing, characterized in that: Including basic parameter setting module and calling module; The calling module is used to call the software to perform calculations; The basic parameter setting module is used to set the parameters that must be set for the normal operation of the program; The basic parameter setting module includes a single module and a comprehensive module, and the comprehensive module provides several default module groups for selection; The default module group consists of a number of single modules; The default module group includes a first module group for calculating optical properties and other physical properties based on hybrid density functional band gap; The basic parameter setting module also includes Vasprun parameters, Vaspoprun parameters and HTOPDIR parameters, which are used to modify the running path according to the user's running environment; The single module comprises: Relax module, used for structural optimization; Static module, used for static calculations; Dos module, used to calculate the density of states; Band module, used to calculate the band structure; Bader module, for bader charge analysis; ELF_con module, used to calculate the electron localization function; Elastic_con module, used to calculate mechanical properties; Cohp module, used to calculate crystal orbital overlap population; Optic_EgEXP module, which calculates optical properties using experimental band gaps; Optic_EgHSE module, which calculates optical properties using the band gap calculated by HSE; All modules except the Relax module and the Static module need to set parameters and participate in calculation based on the results obtained by static calculation, otherwise the software will report an error and stop calculation; Also includes an optional parameter setting module, the optional parameter setting module includes specific optional parameters and general optional parameters; The specific optional parameters are set for a specific module and do not need to be set when the module is not running; The general optional parameters are set with recommended values ​​by the program according to the computing system, and can be set manually by the user when there are special needs.

2. A system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The first module group includes a Relax module, a Static module, an Optic_EgHSE module, a Dos module, a Band module, a Bader module, an ELF_con module, an Elastic_con module, and a Cohp module.

3. A system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The default module group also includes a second module group for calculating optical properties and other physical properties based on experimental band gaps; The second module group includes a Relax module, a Static module, an Optic_EgEXP module, a Dos module, a Band module, a Bader module, an ELF_con module, an Elastic_con module, and a Cohp module.

4. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The default module group also includes a third module group for calculating optical properties and other physical properties based on experimental band gaps and hybrid density functional band gaps; The third module group includes Relax module, Static module, Optic_EgEXP module, Optic_EgHSE module, Dos module, Band module, Bader module, ELF_con module, Elastic_con module, and Cohp module.

5. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The calling module is provided with parameters for calling software, and the called software includes at least one of the following software: Vasp, Cif2cell, ARTATOP, Vaspkit, Phonopy, lobster; When the software cannot be called directly, the absolute path of the program needs to be written.

6. A system for analyzing optical properties of materials based on high-throughput computing according to claim 5, characterized in that: There are two ways to call Vasp: Direct call, suitable for when parallelism is not used in the calculation process; Calling parallelism is applicable when parallelism is used in the computation process.

7. A system for analyzing optical properties of materials based on high-throughput computing according to claim 6, characterized in that: When the calling module calls Vasp, it recompiles part of its source code and then outputs the data required for subsequent calculation of optical properties.

8. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The specific optional parameters include the Eg_EXP parameter, which is set for the Optic_EgEXP module and is used to describe the experimentally measured band gap value that needs to be input when this module is run.

9. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The specific optional parameters include COHPrun parameters, which are set for the Cohp module and are used to start calling the module to call the lobster software for calculation when running this module.

10. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The general optional parameters include the NBAND_Optic parameter, the default value of which is 4 times the number of energy bands obtained by static calculation, and is used to describe the number of energy bands that need to be set when calculating optical properties.

11. A system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The general optional parameters include an ECUT parameter, the default value of which is 1.5 times the maximum ENMAX of the pseudopotential in the constituent elements of the compound.

12. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The specific optional parameters include the COHPbondlen parameter, which is set for the Cohp module and is used to describe the element symbol and atomic distance set when additional calculation of the interaction between two atoms is required. The default value of the atomic distance adopts the data provided in the VESTA software.

13. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The specific optional parameters include the AEXX parameter, the default value of which is 0.25, which is used to describe the parameter AEXX when calculating with the HSE06 hybrid functional module in Vasp.

14. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The Relax module performs structural optimization including the following steps: S1: Call Vasp, and the default KSPACING=0.2 is adopted during the structure optimization process; The system was optimized using the parameters IBRION = 2 and EDIFFG = -0.

002. The optimization results include two types: S1-1: The calculation results do not converge and the first basic structure is obtained. The convergence accuracy is reduced and the system is structurally optimized using the parameters IBRION=2 and EDIFFG=-0.005 to obtain the first intermediate structure. The system was further optimized using the parameters IBRION = 1 and EDIFFG = -0.005, and the first optimized structure was finally obtained; S1-2: When the calculation results converge and the second basic structure is obtained, the system is further structurally optimized using the parameters IBRION=1 and EDIFFG=-0.002, and finally the second optimized structure is obtained.

15. A system for analyzing optical properties of materials based on high-throughput computing according to claim 14, characterized in that: The Static module performs static calculations including the following steps: S2: Use the first optimized structure or the second optimized structure parameters finally obtained in S1 to perform static calculation, with calculation accuracy EDIFF=0.00001, using ISMEAR=-5, KSPACING=0.12 for calculation; If an error occurs during static calculation or the calculation result does not meet the convergence conditions, the program stops automatically.

16. A system for analyzing optical properties of materials based on high-throughput computing according to claim 14, characterized in that: The precondition for calling the Optic_EgHSE module includes calling the HSE module, and the HSE module is used to perform HSE calculation, including the following steps: S3: Use the first optimized structure or the second optimized structure parameters finally obtained in S1 to perform HSE calculation, with calculation accuracy EDIFF=0.00001, ISMEAR=0, SIGMA=0.02, and KSPACING set to 0.3 or 0.34 according to the size of the system; If an error occurs during the HSE calculation or the calculation result does not meet the convergence conditions, the program will stop automatically.

17. A system for analyzing optical properties of materials based on high-throughput computing according to claim 14, characterized in that: Calculating the optical properties of a material involves the following steps: S4: Call Vasp, KSPACING is set to three levels according to the size of the system, namely 0.2, 0.16 or 0.12; If an error is reported during the calculation, the program will stop automatically; If the calculation result does not meet the convergence condition, a warning message will be output and the user will decide whether the result is reliable; The program automatically determines whether the first optimized structure or the second optimized structure has a symmetry center, and the determination results include two types: S4-1: has a symmetry center, only linear optical properties are calculated; S4-2: Without a center of symmetry, calculate linear and second-order nonlinear optical properties and analyze materials using atomic response theory.

18. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The Dos module calculates the state density including the following steps: S5: Calculation precision EDIFF = 0.00001, use LORBIT = 10, KSPACING = 0.12; NEDOS is set up at three levels according to the size of the system, namely 2001, 4001, and 6001; If an error occurs during the calculation, the program stops automatically.

19. The system for analyzing optical properties of materials based on high-throughput computing according to claim 1, characterized in that: The Band module calculates the material band structure and includes the following steps: S6: calculation accuracy EDIFF = 0.00001, NBANDS = the number of static calculation energy bands of the system + 50; By identifying the space group of the material after structural optimization, vaspkit is called to generate the K-point path in the KPOINTS file, and 15 points are taken between every two K points; If an error occurs during the calculation, the program stops automatically.

20. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The Bader module calculates the material bader charge including the following steps: S7: calculation accuracy EDIFF = 0.00001, KSPACING = 0.12; If an error occurs during the calculation, the program stops automatically.

21. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The ELF_con module calculates the material electronic localization function and comprises the following steps: S8: calculation accuracy EDIFF = 0.00001, KSPACING = 0.12; If an error is reported during the calculation, the program will stop automatically; If the calculation result does not meet the convergence condition, the current calculation result is used.

22. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The elastic_con module calculates mechanical properties including the following steps: S9: calculation accuracy EDIFF = 0.00001, EDIFFG is the same as the parameters set in the structure optimization module, use ISMEAR = -5, KSPACING = 0.2 for calculation; If an error occurs during the calculation or the calculation result does not meet the convergence conditions, the program will stop automatically.

23. The system for analyzing optical properties of materials based on high-throughput computation according to claim 1, characterized in that: The Cohp module calculates the crystal orbital overlap population and includes the following steps: S10: Call Vasp to perform self-consistent calculation; The calculation precision EDIFF = 0.00001, ISMEAR = -5, KSPACING is set the same as the static calculation, and NBANDS is set to the sum of the number of orbitals of all atoms in the lattice; If an error is reported during the calculation or the calculation result does not meet the convergence conditions, the program will automatically stop; S10-1: Using the data obtained from the self-consistent calculation in S10, call lobster to calculate the COHP of the material, and determine the required chemical bond information based on the electron gain and loss of the element and the distance between the two elements; Use the bader charge to determine the valence state of the atom. If the bader charge is not calculated, the calculation stops directly.

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