CN108182326A - Band-structure calculations method and system based on VASP - Google Patents
Band-structure calculations method and system based on VASP Download PDFInfo
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Abstract
The present invention relates to electronic structure calculating, disclose a kind of band-structure calculations method and system based on VASP.In this application, it is obtained to be in harmony to calculate by graphical interfaces and can disposably get parms from the calculating parameter being in harmony needed for calculating and computing resource information with non-, execution efficiency is high, the parameter that the calculating parameter of input is resolved to VASP by resolver to identify is calculated and the non-required calculating input file of calculating of being in harmony certainly with automatically generating to be in harmony certainly, user is without being familiar with linux remote command line character manipulations, file uploads and the VASP parameter names of operation and complexity, greatly reduce the difficulty that user calculates band structure using VASP, and due to not to user's open command row terminal, the stability of system will not be influenced because of the maloperation of user.
Description
Technical field
The present invention relates to electronic structure calculating, the band-structure calculations method and system more particularly to based on VASP.
Background technology
VASP (Vienna Ab-initio Simulation Package) is University of Vienna's Hafner group developments
Electronic structure calculating and quantum mechanics-molecular dynamics simulation software package are carried out, is current material simulation and substance for calculation science
One of most popular business software in research, the unit of the research and development such as colleges and universities, scientific research institutions at home and abroad have huge user group.
VASP softwares provide Fortran source codes, user can unrestricted choice compiler, math library and the parallel libraries of MPI be compiled peace
Dress.A very important application is the energy band that user gives configuration material can accurately be calculated in VASP softwares,
It is of great significance for the design and development that promote nano structural material.
In High Performance Computing Cluster environment, the energy band that user calculates given configuration material is usually required using long-range tradition
Character terminal performs sequence of operations under command line environment：
It is calculated and non-from executable file, input file etc. needed for calculating is in harmony 1. preparing VASP from being in harmony, by these files
It is uploaded in the storage medium of cluster, is generally transmitted using the tool of the agreements such as FTP, SFTP and the text editings such as VIM
Device modifies to input file.
2. it determines to pass to by command line parameter mode into number of passes and nodal information needed for operation VASP calculation procedures
MPI process initiation devices, such as mpirun run VASP programs by MPI process initiations device.
The inventors of the present application found that the drawbacks of above tradition execution form operation energy band analysis program, is to use difficulty
Greatly.Want smoothly to submit a VASP energy band analysis task, user generally requires the very familiar and relevant VASP of energy band analysis
Parameter and the knowledge unrelated with energy band analysis and tool, such as linux operating systems basic operation command, shell script languages
Speech, common text editor, the calling of MPI environment and job scheduling software use etc..Grasp the above and VASP
In relation to or unrelated operation need the time taken years, for ordinary user, operation difficulty is big, error probability
Greatly.
Also, since VASP energy band analysis task is generally first carried out from calculatings is in harmony, then be in harmony certainly on the basis of calculating into
Row is non-from calculating is in harmony, and the submission that certainly will lead to calculating task is time-consuming and laborious, and execution efficiency is low.
In addition, for the administrator of High Performance Computing Cluster, to ordinary user's open command row terminal, safety is equally existed
The risk of property, the maloperation of user may influence the stability of system.
For the problems such as the use difficulty during VASP energy band analysis described above is big, execution efficiency is low, at present not yet
It is proposed effective solution.
Invention content
The purpose of the present invention is to provide a kind of band-structure calculations method and system based on VASP, can improve execution
Efficiency reduces operation difficulty and ensures system stability.
In order to solve the above technical problems, embodiments of the present invention disclose a kind of band-structure calculations side based on VASP
Method includes the following steps：
It inputs to be in harmony certainly by graphical interfaces acquisition user and calculate and non-the calculating required calculating parameter and computing resource be in harmony certainly
Information；
Calculating parameter input by user is resolved to by the parameter that VASP can identify by resolver；
It is automatically generated to be in harmony certainly by the VASP parameters that can be identified and be calculated and the non-required calculating input file of calculating of being in harmony certainly；
Computing resource, which is distributed, according to computing resource information input by user is calculated and non-from being in harmony the meter of calculating to be submitted from being in harmony
Calculation task.
Embodiments of the present invention also disclose a kind of band-structure calculations system based on VASP, including：
Acquisition module, for by graphical interfaces obtain user input from be in harmony calculate and it is non-from be in harmony calculate needed for calculating join
Number and computing resource information；
Resolver, for the calculating parameter that acquisition module obtains to be resolved to the parameter that VASP can identify；
Generation module, the parameter that the VASP for being parsed by resolver can be identified automatically generates to be in harmony to calculate certainly to be in harmony certainly with non-
Calculating input file needed for calculating；And
Distribution module is submitted from being in harmony calculating for the computing resource information distribution computing resource that is obtained according to acquisition module
With non-from being in harmony the calculating task of calculating.
Compared with prior art, the main distinction and its effect are embodiment of the present invention：
In this application, it is obtained to be in harmony to calculate by graphical interfaces and be provided with non-from the calculating parameter being in harmony needed for calculating and calculating
Source information can disposably get parms, and execution efficiency is high, and the calculating parameter of input is resolved to VASP by resolver can
The parameter of identification with automatically generate from be in harmony calculating and it is non-calculate required calculating input file from being in harmony, user is without being familiar with
The character manipulation of linux remote command lines, file upload and the VASP parameter names of operation and complexity, and greatly reducing user makes
The difficulty of band structure is calculated with VASP, and due to user's open command row terminal, will not be grasped because of the mistake of user
Make and influence the stability of system；
Further, it is being in harmony certainly after calculating, i.e., is carrying out automatically non-from being in harmony calculatings so that is being in harmony certainly and non-from being in harmony calculating nothing
Seam connection, substantially increases calculating execution efficiency；
Further, be in harmony certainly calculating can not restrain when, calculate to terminate and simultaneously inform that customer parameter is wrong, with ensure to obtain can
By result.
Description of the drawings
Fig. 1 is illustrated according to a kind of flow of band-structure calculations method based on VASP of first embodiment of the invention
Figure；
Fig. 2A to Fig. 3 is institute in a kind of band-structure calculations method based on VASP according to first embodiment of the invention
The schematic diagram of the graphical interfaces used；
Fig. 4 is automatically generated in a kind of band-structure calculations method based on VASP according to second embodiment of the invention
Calculating input file schematic diagram；
Fig. 5 is to be submitted from being in harmony in a kind of band-structure calculations method based on VASP according to second embodiment of the invention
Calculate and it is non-from be in harmony calculating calculating task flow diagram；
Fig. 6 is illustrated according to a kind of flow of band-structure calculations method based on VASP of second embodiment of the invention
Figure；
Fig. 7 is the structural representation according to a kind of band-structure calculations system based on VASP of third embodiment of the invention
Figure；
Fig. 8 is distribution module in a kind of band-structure calculations system based on VASP according to four embodiment of the invention
Structure diagram.
Specific embodiment
In the following description, in order to make the reader understand this application better, many technical details are proposed.But this
Even if the those of ordinary skill in field is appreciated that without these technical details and the various changes for being not based on following embodiment
Change and change, each claim of the application technical solution claimed can also be realized.Also, that is mentioned in specification is each
(unless generating contradiction) can be combined with each other between technical characteristic, to form new or preferred technical solution.
To make the object, technical solutions and advantages of the present invention clearer, below in conjunction with implementation of the attached drawing to the present invention
Mode is described in further detail.
First embodiment of the invention is related to a kind of band-structure calculations method based on VASP.Fig. 1 is that this is based on VASP
Band-structure calculations method flow diagram.As shown in Figure 1, the band-structure calculations method based on VASP of being somebody's turn to do is including following
Step：
In a step 101, by graphical interfaces obtain user input from be in harmony calculate and it is non-from be in harmony calculate needed for calculating join
Number and computing resource information.For example, Fig. 2A -2C show that user inputs the graphical interfaces of calculating parameter, Fig. 3 shows user
Input the graphical interfaces of computing resource information.By graphical interfaces can disposably input needed for energy band analysis being in harmony certainly calculating and
It is non-from being in harmony the parameter of calculating.
Then into step 102, calculating parameter input by user is resolved to by the ginseng that VASP can identify by resolver
Number.For example, if user inserts 0.2eV (as shown in Figure 2 B) in Sigma, SIGMA=is translated into the resolver
0.2, this is the parameter that VASP can be identified.
Then into step 103, automatically generated to be in harmony to calculate certainly as the VASP parameters that can be identified and be in harmony needed for calculating certainly with non-
Calculating input file.
Then into step 104, computing resource is distributed according to computing resource information input by user to be submitted from being in harmony calculating
With non-from being in harmony the calculating task of calculating.It is appreciated that be in harmony certainly calculating and the non-calculating task for being in harmony calculating certainly submitted will use
The calculating input file automatically generated is calculated.
In the present embodiment, it is obtained to be in harmony by graphical interfaces and calculate with non-from the calculating parameter and meter be in harmony needed for calculating
Calculating resource information can disposably get parms, and execution efficiency is high, and the calculating parameter of input is resolved to VASP by resolver
The parameter that can be identified with automatically generate from be in harmony calculating and it is non-calculate required calculating input file from being in harmony, user is without being familiar with
The character manipulation of linux remote command lines, file upload and the VASP parameter names of operation and complexity, and greatly reducing user makes
The difficulty of band structure is calculated with VASP, and due to user's open command row terminal, will not be grasped because of the mistake of user
Make and influence the stability of system.
Second embodiment of the invention is related to a kind of band-structure calculations method based on VASP.Fig. 5 is that this is based on VASP
Band-structure calculations method in submit calculating task flow diagram.
Second embodiment is improved on the basis of first embodiment, is mainly theed improvement is that：Certainly it is being in harmony
It after calculating, i.e., carries out automatically non-from being in harmony calculatings so that be in harmony certainly with non-from calculating seamless connection is in harmony, substantially increase calculating and hold
Line efficiency.Specifically：
Resolver parsing after, will automatically generate from be in harmony calculate and it is non-from be in harmony calculate needed for VASP calculate input text
Part for example, as shown in figure 4, will collectively generate 6 VASP generation files, wherein include from the calculating input file being in harmony needed for calculating
INCAR, KPOINTS, POSCAR and POTCAR, it is non-from be in harmony calculate needed for calculating input file include INCAR_BAND,
KPOINTS_BAND, POSCAR and POTCAR.
INCAR document controls VASP carries out the calculating of which kind of property.In this application, the INCAR files being initially generated are
Energy band is in harmony certainly calculates required control file, and INCAR_BAND files are non-from the control file being in harmony needed for calculating for energy band.By
INCAR files, nonrecognition INCAR.static and INCAR_BAND file, in following sub-steps are only identified in VASP programs
The INCAR Bulk Rename Utilities being initially generated can be used for backup for INCAR.static in 503 to be originally inputted file and look into facilitate
It sees, and is initially generated INCAR_BAND files so that non-calculate required INCAR from the INCAR files being in harmony needed for calculating with being in harmony certainly
File is mutually distinguished, and need to carry out it is non-from be in harmony calculating when be again INCAR by INCAR_BAND Bulk Rename Utilities.
KPOINTS files describe the sampling method of k points in irreducible Brillouin zone, the i.e. setting of k points.Similarly, initially
The KPOINTS files of generation are in harmony certainly for energy band calculates required k points setting, and KPOINTS_BAND files are the non-meter of being in harmony certainly of energy band
K points setting needed for calculating.Since VASP programs only identify KPOINTS files, nonrecognition KPOINTS.static and KPOINTS_
BAND files can use the KPOINTS Bulk Rename Utilities being initially generated for KPOINTS.static in following sub-steps 503
File is originally inputted in backup to check to facilitate, and is initially generated KPOINTS_BAND files so that non-be in harmony certainly needed for calculating
KPOINTS files with mutually distinguishing from being in harmony the KPOINTS files needed for calculating, and need to carry out it is non-from be in harmony calculating when again will
KPOINTS_BAND Bulk Rename Utilities are KPOINTS.
POSCAR files describe the cell parameter of calculated system (including basic vector or translation vector, lattice constant, original
The information such as sub- position).POTCAR files contain the pseudo potential of each dvielement in system.POSCAR and POTCAR files are in entire energy
It is remained unchanged in band structure calculating process.
In view of INCAR, KPOINTS, POSCAR and POTCAR file are all the files that VASP operations must use, it is ability
Known to field technique personnel, details are not described herein.The inventors of the present application found that for the beginner of VASP, even if non-Changshu
Know the principle of first-principles calculations or quantum chemistry calculation, it is also desirable to learn how to write needed for VASP for a period of time
This four files, therefore automatically generate these and calculate the operation difficulty that input file will substantially reduce user.It is appreciated that at this
In the other embodiment of application, other can also be automatically generated according to actual needs and calculates input file.
Below will by taking this four files as an example, it is specific introduce from be in harmony calculate with it is non-from be in harmony calculating seamless connection a reality
Apply example.As shown in figure 5, following sub-step can be included in above-mentioned steps 104：
In sub-step 501, computing resource is distributed according to computing resource information input by user to be submitted from being in harmony calculating
Calculating task.
Then into sub-step 502, it is being in harmony certainly after calculating, is judging whether INCAR_BAND and KPOINTS_
BAND files.If it does, into sub-step 503；If it does not, into sub-step 504.
In sub-step 503, by the name modifications of INCAR and KPOINTS files for INCAR.static,
The name modifications of INCAR_BAND and KPOINTS_BAND files are INCAR and KPOINTS by KPOINTS.static, and root
It is non-from being in harmony the calculating task of calculating to submit to distribute computing resource according to computing resource information input by user.Then into sub-step
502。
In sub-step 504, band-structure calculations terminate.
It can see by upper, by calculating input independent twice and submit task that could complete energy band meter compared to needs
The conventional method of calculation, the application are being in harmony certainly after calculating, i.e., carry out automatically non-from being in harmony calculatings so that be in harmony certainly calculating and it is non-oneself be in harmony
It calculates and is seamlessly connected, substantially increase calculating execution efficiency.
In the present embodiment, by judging that it is non-to carry out automatically that INCAR_BAND and KPOINTS_BAND files whether there is
It is calculated from being in harmony.It is appreciated that in the other embodiment of the application, other bases for estimation (such as some mark can also be passed through
Position) come carry out automatically it is non-be not limited to above-mentioned basis for estimation from calculatings is in harmony, as long as make from be in harmony calculating with non-from being in harmony calculating seamless connection
.
Optionally, following sub-step can also be included after sub-step 501, before sub-step 502：
OUTCAR files are read to judge whether file normal termination mark, for example whether there are " Total CPU
The files normal termination mark such as time used (sec) ",
If there is file normal termination mark, OSZICAR files are read to judge that the electronics of the first ion step cycle is speeded
Whether Henan step number is less than predetermined threshold (such as 60), if the electronics relaxation step number of the first ion step cycle is less than predetermined threshold,
Then can determine whether from be in harmony calculating terminate and result of calculation it is effective.Wherein, OUTCAR and OSZICAR files are VASP in calculating process
The destination file provided.OUTCAR files contain most result informations in VASP calculating process, including every step iteration
Details；Simple report of the OSZICAR files for each iteration or ion situation of movement.In view of OUTCAR and OSZICAR texts
Part is similarly as it is known to those skilled in the art that details are not described herein.
It is more than described make a reservation for if there is no the electronics relaxation step number of file normal termination mark or the first ion step cycle
Threshold value, band-structure calculations terminate and prompt user that calculating parameter is wrong.Be in harmony certainly calculating can not restrain when, calculate terminate simultaneously accuse
Know that customer parameter is wrong, to ensure to obtain reliable results.
It is appreciated that predetermined threshold can be configured according to actual needs.In the other embodiment of the application,
May be used other modes judge from be in harmony calculating whether terminate, such as：By judging with the presence or absence of WAVECAR to sentence under file
It is disconnected whether to terminate from being in harmony calculation procedure, at the same by judging each Iteration keywords in OUTCAR (i.e. ion step) after
Electronics relaxation step number whether be both less than reservation threshold, it is assumed that there is Iteration still for 60 in reservation threshold in OUTCAR
10 (60) then can determine whether that this is in harmony to calculate certainly and not restrain.For some more difficult convergent systems, if may be used there are two or
Three ion step cycles reach 60, just judge to be in harmony certainly to calculate and not restrain.
Fig. 6 shows a preferred embodiment of the band-structure calculations method based on VASP.As shown in fig. 6, the energy band
Structure computation method includes the following steps：
S1. VASP is obtained by interface and calculates required being in harmony certainly of energy band and calculated and non-from being in harmony the parameter of calculating；
S2. by internal resolver, by the parameter that can be identified that Parameter analysis of electrochemical input by user is VASP；
S3. it generates to be in harmony to calculate certainly and calculates input file with the non-required VASP of calculating that is in harmony certainly；
S4. according to computing resource information input by user, distribution resource submits calculating task；
S5. judge whether energy band analysis task terminates, if need to carry out non-from being in harmony calculating；
S6. change calculates input file, and again according to computing resource information input by user, distribution resource, which is submitted to calculate, appoints
Business.
It can be clear that by step S4 to S6, the application will be in harmony to calculate certainly is integrated in one with non-computing function of being in harmony certainly
(such as submit calculating task all S4 at) calculating and non-is in harmony calculating from being in harmony certainly with seamless connection in a module.By defeated from user
Parsing obtains the input file needed for VASP energy band analysis in the calculating parameter entered, and according to the computing resource that user asks from
Dynamic distribution calculating task, is automatically performed complicated energy band analysis task, reduces the difficulty that user calculates energy band using VASP, carries
High execution efficiency, reduces error probability.
It is appreciated that it these are only the preference of the application.Configuration in above steps can be added, repaiied
Change and/or delete, remain able to realize the technical solution of the application.
The each method embodiment of the present invention can be realized in a manner of software, hardware, firmware etc..No matter the present invention be with
Software, hardware or firmware mode realize that instruction code may be stored in any kind of computer-accessible memory
In (such as permanent either revisable volatibility is either non-volatile solid or non-solid, it is fixed or
Replaceable medium of person etc.).Equally, memory may, for example, be programmable logic array (Programmable Array
Logic, referred to as " PAL "), random access memory (Random Access Memory, referred to as " RAM "), programmable read-only deposit
Reservoir (Programmable Read Only Memory, referred to as " PROM "), read-only memory (Read-Only Memory, letter
Claim " ROM "), electrically erasable programmable read-only memory (Electrically Erasable Programmable ROM, referred to as
" EEPROM "), disk, CD, digital versatile disc (Digital Versatile Disc, referred to as " DVD ") etc..
Third embodiment of the invention is related to a kind of band-structure calculations system based on VASP.Fig. 7 is that this is based on VASP
Band-structure calculations system structure diagram.As shown in fig. 7, the band-structure calculations system based on VASP of being somebody's turn to do includes：
Acquisition module obtains user's input for passing through graphical interfaces (such as Fig. 2A -2C and graphical interfaces shown in Fig. 3)
It is calculated from being in harmony with non-from the calculating parameter and computing resource information be in harmony needed for calculating；
Resolver, for the calculating parameter that acquisition module obtains to be resolved to the parameter that VASP can identify；
Generation module, the parameter that the VASP for being parsed by resolver can be identified automatically generates to be in harmony to calculate certainly to be in harmony certainly with non-
Calculating input file needed for calculating；And
Distribution module is submitted from being in harmony calculating for the computing resource information distribution computing resource that is obtained according to acquisition module
With non-from being in harmony the calculating task of calculating.It is appreciated that be in harmony certainly calculating and the non-calculating task for being in harmony calculating certainly submitted will use
The calculating input file automatically generated is calculated.
In the present embodiment, acquisition module is obtained to be in harmony by graphical interfaces and be calculated with non-from the calculating being in harmony needed for calculating
Parameter and computing resource information can disposably get parms, and execution efficiency is high, and resolver resolves to the calculating parameter of input
The parameter that VASP can be identified with automatically generate from be in harmony calculating and it is non-calculate required calculating input file from being in harmony, user need not
It is familiar with the character manipulation of linux remote command lines, file upload and the VASP parameter names of operation and complexity, greatly reduces use
Family calculates the difficulty of band structure using VASP, and due to not to user's open command row terminal, will not be because of user's
Maloperation and the stability for influencing system.
First embodiment is can to implement with the corresponding method embodiment of present embodiment, present embodiment with first
Mode is worked in coordination implementation.The relevant technical details mentioned in first embodiment are still effective in the present embodiment, in order to
It reduces and repeats, which is not described herein again.Correspondingly, the relevant technical details mentioned in present embodiment are also applicable in the first implementation
In mode.
Four embodiment of the invention is related to a kind of band-structure calculations system based on VASP.4th embodiment is
It is improved on the basis of three embodiments, is mainly theed improvement is that：Certainly be in harmony after calculating, i.e., carry out automatically it is non-from
It is in harmony calculating so that be in harmony certainly and be seamlessly connected with non-from being in harmony calculating, substantially increase calculating execution efficiency.Specifically：
Include INCAR, KPOINTS, POSCAR and POTCAR as shown in figure 4, being in harmony certainly and calculating required calculating input file,
It is non-to include INCAR_BAND, KPOINTS_BAND, POSCAR and POTCAR from the calculating input file being in harmony needed for calculating, wherein
INCAR_BAND, KPOINTS_BAND file right and wrong are in harmony certainly calculates required INCAR and KPOINTS files.It is appreciated that at this
In the other embodiment of application, other can also be automatically generated according to actual needs and calculates input file.
As shown in figure 8, above-mentioned distribution module can include following submodule：
First distribution sub module, based on being submitted from being in harmony according to computing resource information input by user distribution computing resource
The calculating task of calculation；
First judging submodule for being in harmony certainly after calculating, judges whether INCAR_BAND and KPOINTS_
BAND files；
Second distribution sub module, for determining that there are INCAR_BAND and KPOINTS_BAND texts in the first judging submodule
It is INCAR.static, KPOINTS.static by the name modifications of INCAR and KPOINTS files, by INCAR_BAND during part
Name modifications with KPOINTS_BAND files are INCAR and KPOINTS, and are distributed according to computing resource information input by user
Computing resource is non-from being in harmony the calculating task of calculating to submit.
Above-mentioned computing system further includes terminate module, which is used to determine to be not present in the first judging submodule
During INCAR_BAND and KPOINTS_BAND files, terminate band-structure calculations.
In the present embodiment, by judging that it is non-to carry out automatically that INCAR_BAND and KPOINTS_BAND files whether there is
It is calculated from being in harmony.It is appreciated that in the other embodiment of the application, other bases for estimation (such as some mark can also be passed through
Position) come carry out automatically it is non-be not limited to above-mentioned basis for estimation from calculatings is in harmony, as long as make from be in harmony calculating with non-from being in harmony calculating seamless connection
.
Optionally, above-mentioned distribution module can also include following submodule：
Second judgment submodule, for after the first distribution sub module is submitted from being in harmony the calculating task of calculating, reading
OUTCAR files are to judge whether file normal termination mark；And
Third judging submodule, for determining, there are during file normal termination mark, to read in second judgment submodule
OSZICAR files walk whether the electronics relaxation step number recycled is less than predetermined threshold to judge the first ion.
Above-mentioned first judging submodule is used to determine that the electronics of the first ion step cycle is speeded in above-mentioned third judging submodule
When Henan step number is less than predetermined threshold, INCAR_BAND and KPOINTS_BAND files are judged whether.
Above-mentioned distribution module further includes termination submodule, terminates submodule for determining to be not present in second judgment submodule
File normal termination mark or third judging submodule determine that the electronics relaxation step number of the first ion step cycle is more than predetermined threshold
When, it terminates band-structure calculations and prompts user that calculating parameter is wrong.
It is appreciated that predetermined threshold can be configured according to actual needs.In the other embodiment of the application,
May be used other modes judge from be in harmony calculating whether terminate, be not limited to aforesaid way.
Second embodiment is can to implement with the corresponding method embodiment of present embodiment, present embodiment with second
Mode is worked in coordination implementation.The relevant technical details mentioned in second embodiment are still effective in the present embodiment, in order to
It reduces and repeats, which is not described herein again.Correspondingly, the relevant technical details mentioned in present embodiment are also applicable in the second implementation
In mode.
To sum up, by the band-structure calculations method and system described in the invention based on VASP, user can be simple
It is submitted by graphical interfaces input parameter and task on ground, it is possible to disposably complete complicated energy band analysis task.At this
In the process, user is without being familiar with linux remote command line character manipulations, and file uploads and the parameter of the VASP of operation and complexity
Title greatly reduces the difficulty that user calculates energy band using VASP.It, can be with by program control because being primary submission task
Make from be in harmony with it is non-from be in harmony twice calculate accomplish seamless connection, substantially increase calculating execution efficiency.
It should be noted that each unit mentioned in each equipment embodiment of the present invention is all logic unit, physically,
One logic unit can be a part for a physical unit or a physical unit, can also be with multiple physics
The combination of unit realizes that the Physical realization of these logic units in itself is not most important, these logic units institute is real
The combination of existing function is only the key for solving the technical issues of proposed by the invention.In addition, in order to protrude the innovation of the present invention
Part, the above-mentioned each equipment embodiment of the present invention not will with to solve the technical issues of proposed by the invention relationship less close
Unit introduce, this does not indicate above equipment embodiment and there is no other units.
It should be noted that in the claim and specification of this patent, such as first and second or the like relationship
Term is used merely to distinguish one entity or operation from another entity or operation, without necessarily requiring or implying
There are any actual relationship or orders between these entities or operation.Moreover, term " comprising ", "comprising" or its
Any other variant is intended to non-exclusive inclusion so that process, method, article including a series of elements or
Equipment not only include those elements, but also including other elements that are not explicitly listed or further include for this process,
Method, article or the intrinsic element of equipment.In the absence of more restrictions, it is wanted by what sentence limited " including one "
Element, it is not excluded that also there are other identical elements in the process, method, article or apparatus that includes the element.
Although by referring to some of the preferred embodiment of the invention, the present invention is shown and described,
It will be understood by those skilled in the art that can to it, various changes can be made in the form and details, without departing from this hair
Bright spirit and scope.
Claims (10)
- A kind of 1. band-structure calculations method based on VASP, which is characterized in that the computational methods include the following steps：It inputs to be in harmony certainly by graphical interfaces acquisition user and calculate and the non-required calculating parameter of calculating and the computing resource information be in harmony certainly；Calculating parameter input by user is resolved to by the parameter that VASP can identify by resolver；It is automatically generated to be in harmony certainly by the VASP parameters that can be identified and be calculated and the non-required calculating input file of calculating of being in harmony certainly；Computing resource, which is distributed, according to computing resource information input by user appoints to be submitted from being in harmony calculating with the non-calculating for being in harmony calculating certainly Business.
- 2. band-structure calculations method according to claim 1 the, which is characterized in that in " parameter that can be identified by VASP Automatically generate from be in harmony calculate and it is non-from be in harmony calculate needed for calculating input file " the step of in, be in harmony certainly calculate needed for calculating it is defeated Enter file and include INCAR, KPOINTS, POSCAR and POTCAR, it is non-to include INCAR_ from the calculating input file being in harmony needed for calculating BAND, KPOINTS_BAND, POSCAR and POTCAR, wherein INCAR_BAND, KPOINTS_BAND file right and wrong are from being in harmony calculating Required INCAR and KPOINTS files；It " is distributing computing resource according to computing resource information input by user and is being calculated and non-from being in harmony the calculating of calculating to be submitted from being in harmony Include the following steps in the step of task "：Computing resource is distributed according to computing resource information input by user to be submitted from being in harmony the calculating task of calculating；Certainly it is being in harmony after calculating, is judging whether INCAR_BAND and KPOINTS_BAND files,If there is INCAR_BAND and KPOINTS_BAND files, the name modifications by INCAR and KPOINTS files are INCAR.static, KPOINTS.static, by the name modifications of INCAR_BAND and KPOINTS_BAND files for INCAR and KPOINTS, and it is non-from being in harmony the calculating task of calculating to submit according to computing resource information input by user to distribute computing resource.
- 3. band-structure calculations method according to claim 2, which is characterized in that " provided according to input by user calculate Source information distributes computing resource to be submitted from being in harmony the calculating task of calculating " the step of after, " be in harmony certainly after calculating, judgement is It is no that there are INCAR_BAND and KPOINTS_BAND files " the step of before it is further comprising the steps of：OUTCAR files are read to judge whether file normal termination mark,If there is the file normal termination mark, OSZICAR files are read to judge that the electronics of the first ion step cycle is speeded Whether Henan step number is less than predetermined threshold, if the electronics relaxation step number of first ion step cycle is less than the predetermined threshold, Then terminate from being in harmony calculating.
- 4. band-structure calculations method according to claim 3, which is characterized in that " reading OUTCAR files to judge With the presence or absence of file normal termination mark " and " OSZICAR files are read to judge the electronics relaxation step number of the first ion step cycle Whether be less than predetermined threshold " the step of in, if there is no the file normal termination mark or first ion step cycle Electronics relaxation step number be more than the predetermined threshold, band-structure calculations terminate and prompt user that calculating parameter is wrong.
- 5. band-structure calculations method according to any one of claim 2 to 4, which is characterized in that " calculate knot being in harmony certainly Shu Hou judges whether INCAR_BAND and KPOINTS_BAND files " the step of in, if there is no INCAR_BAND and KPOINTS_BAND files, then band-structure calculations terminate.
- 6. a kind of band-structure calculations system based on VASP, which is characterized in that the computing system includes：Acquisition module, for by graphical interfaces obtain user input from be in harmony calculate and it is non-from be in harmony calculate needed for calculating parameter and Computing resource information；Resolver, the calculating parameter for the acquisition module to be obtained resolve to the parameter that VASP can be identified；Generation module, the parameter that the VASP for being parsed by the resolver can be identified automatically generates to be in harmony to calculate certainly to be in harmony certainly with non- Calculating input file needed for calculating；AndDistribution module is submitted from being in harmony calculating for the computing resource information distribution computing resource that is obtained according to the acquisition module With non-from being in harmony the calculating task of calculating.
- 7. band-structure calculations system according to claim 6, which is characterized in that the calculating input text being in harmony certainly needed for calculating Part includes INCAR, KPOINTS, POSCAR and POTCAR, non-to include INCAR_ from the calculating input file being in harmony needed for calculating BAND, KPOINTS_BAND, POSCAR and POTCAR, wherein INCAR_BAND, KPOINTS_BAND file right and wrong are from being in harmony calculating Required INCAR and KPOINTS files；The distribution module includes following submodule：First distribution sub module is submitted from being in harmony calculating for according to computing resource information input by user distributing computing resource Calculating task；First judging submodule for being in harmony certainly after calculating, judges whether INCAR_BAND and KPOINTS_BAND File；Second distribution sub module, for determining that there are INCAR_BAND and KPOINTS_BAND texts in first judging submodule It is INCAR.static, KPOINTS.static by the name modifications of INCAR and KPOINTS files, by INCAR_BAND during part Name modifications with KPOINTS_BAND files are INCAR and KPOINTS, and are distributed according to computing resource information input by user Computing resource is non-from being in harmony the calculating task of calculating to submit.
- 8. band-structure calculations system according to claim 7, which is characterized in that the distribution module further includes following son Module：Second judgment submodule, for after first distribution sub module is submitted from being in harmony the calculating task of calculating, reading OUTCAR files are to judge whether file normal termination mark；AndThird judging submodule, for determining, there are during the file normal termination mark, to read in the second judgment submodule OSZICAR files are taken to judge whether the electronics relaxation step number of the first ion step cycle is less than predetermined threshold；First judging submodule is used to determine that the electronics of the first ion step cycle is speeded in the third judging submodule When Henan step number is less than the predetermined threshold, INCAR_BAND and KPOINTS_BAND files are judged whether.
- 9. band-structure calculations system according to claim 8, which is characterized in that the distribution module further includes terminator Module, the termination submodule are used to determine that there is no the file normal termination mark or institutes in the second judgment submodule When stating third judging submodule and determining that the electronics relaxation step number of first ion step cycle is more than the predetermined threshold, energy is terminated Band structure calculates and prompts user that calculating parameter is wrong.
- 10. the band-structure calculations system according to any one of claim 7 to 10, which is characterized in that further include end Module, the terminate module are used to determine that there is no INCAR_BAND and KPOINTS_BAND texts in first judging submodule During part, terminate band-structure calculations.
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