I recommend you please read the manual of the Elk code. Such simple questions are easily answerable by reading the manual and you do not need to wait for an answer on the forum.
Best
Sangeeta
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Dear maam,
could you please specify the manual page number where any info related to OUTPUT FILES that are generated are given.I looked into the manual but could not find.In page 35 info related to STATE.OUT GEOMETRY.OUT.........page 36 AFIELDT.OUT is given.
REGARDS
SS
Last edit: TOP GUN 2017-03-17
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you have not specified why you ask this question and it has a very trivial answer. Such questions is usually not suited for this forum and are likely to be unanswered. But you are lucky today ...
In the future if you have questions: first look at least in the manual (you can search), and then more info is in the source files. If that does not help, you are welcome to post at this forum. But in order to get response you better carefully explain your problem first and then ask the relevant question. In addition you get larger chance for an answer in this forum if you are polite and give your real name.
KPOINTS.OUT is mentioned on page 161 of the manual (version 4.0.15) where you directly find your answer. Maybe you instead wonder whether it will be reused as input? (then ask that) The readable OUT files are usually information to users and, maybe more common, developers.
But some files like STATE.OUT can indeed be used as input too.
To check whether KPOINTS.OUT is reused I quickly searched the source files in the src/ directory by
grep KPOINTS *.f90
and got:
writekpts.f90:! ${\bf G+k}$-vectors to the file {\tt KPOINTS.OUT}.
writekpts.f90:open(50,file='KPOINTS'//trim(filext),action='WRITE',form='FORMATTED')
Hence, the file is only written never read by elk.
Best regards,
Lars (yes that is my real name)
Last edit: Lars Nordström 2017-03-17
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As a small point on its main usefulness, unless I am confused reading it is the only way to get the correct index for for the k-position desired for a wavefunction plot. I've also plotted the KPOINTS.OUT file to help see the symmetry-reduced space sampled, e.g., of a supercell.
Actually, if anyone has suggestions for a better way of checking or determining the correct plot1d path of the high symmetry points when using a complicated supercell I'm all ears...
- Sabrina
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Dear Mr. Surinder Singh,
I hope you remember many email exchanges with me regarding this issue and I had clarified you on this issue with proper detailing.
But anyway on this public platform too let me answer your question so that many others are not confused about and may be helped.
To plot band structure you need to mention the direction along with you want to see visualize the band structure. In actual sense the band structure of 3D any material is a 4D figure (3Directions for Kx, Ky and Kz and fourth dimention is needed for representing energy). However, it is not convenient to report such data and therefore the band structure plots are in use. The band structture plots gives variation of energy of an electron along particular direction (of our choice) in Brillouin.zone. To obtain the desired direction in Brilloiun zone we have to mention the co0ordinates of different points in BZ which you can generate using some software like xcrysden (i use this). Its similar to what youu do in SIESTA (as you mentioned somewhere about this) and with little commonsense you can easily get the similarity,
Once you have put the co-ordinates in plot1d block, you need to run task 20 and this will generate band stcutre in files BAND.OUT and BANDLINES.OUT.
The KPOINTS data is nowhere needed to get band structure as far as user part is concerned. This just gives co-ordinates of K-poins used for BZ sampling used to solve KS equations.
All this has been very nicely demonstrated in examples folder of ELK package. There you can fine many more examples illustrating many features of ELK code (from very basics to advanced ones).
I hope this will help you.
With Best regards
Jagdish
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dear all,
what is the significance of "KPOINTS.OUT"
REGARDS
SS
Dear TopGun,
I recommend you please read the manual of the Elk code. Such simple questions are easily answerable by reading the manual and you do not need to wait for an answer on the forum.
Best
Sangeeta
thank you maam.
REGARDS
SURINDER SINGH
Dear maam,
could you please specify the manual page number where any info related to OUTPUT FILES that are generated are given.I looked into the manual but could not find.In page 35 info related to STATE.OUT GEOMETRY.OUT.........page 36 AFIELDT.OUT is given.
REGARDS
SS
Last edit: TOP GUN 2017-03-17
Dear SS (or whatever you call yourself),
you have not specified why you ask this question and it has a very trivial answer. Such questions is usually not suited for this forum and are likely to be unanswered. But you are lucky today ...
In the future if you have questions: first look at least in the manual (you can search), and then more info is in the source files. If that does not help, you are welcome to post at this forum. But in order to get response you better carefully explain your problem first and then ask the relevant question. In addition you get larger chance for an answer in this forum if you are polite and give your real name.
KPOINTS.OUT is mentioned on page 161 of the manual (version 4.0.15) where you directly find your answer. Maybe you instead wonder whether it will be reused as input? (then ask that) The readable OUT files are usually information to users and, maybe more common, developers.
But some files like STATE.OUT can indeed be used as input too.
To check whether KPOINTS.OUT is reused I quickly searched the source files in the src/ directory by
grep KPOINTS *.f90
and got:
writekpts.f90:! ${\bf G+k}$-vectors to the file {\tt KPOINTS.OUT}.
writekpts.f90:open(50,file='KPOINTS'//trim(filext),action='WRITE',form='FORMATTED')
Hence, the file is only written never read by elk.
Best regards,
Lars (yes that is my real name)
Last edit: Lars Nordström 2017-03-17
Dear sir,
thank you for your advise and apologies if i offended you.
REGARDS
SURINDER SINGH
As a small point on its main usefulness, unless I am confused reading it is the only way to get the correct index for for the k-position desired for a wavefunction plot. I've also plotted the KPOINTS.OUT file to help see the symmetry-reduced space sampled, e.g., of a supercell.
Actually, if anyone has suggestions for a better way of checking or determining the correct plot1d path of the high symmetry points when using a complicated supercell I'm all ears...
- Sabrina
thanks sabrina.
REGARDS
SURINDER SINGH
Last edit: TOP GUN 2017-03-21
Dear Mr. Surinder Singh,
I hope you remember many email exchanges with me regarding this issue and I had clarified you on this issue with proper detailing.
But anyway on this public platform too let me answer your question so that many others are not confused about and may be helped.
To plot band structure you need to mention the direction along with you want to see visualize the band structure. In actual sense the band structure of 3D any material is a 4D figure (3Directions for Kx, Ky and Kz and fourth dimention is needed for representing energy). However, it is not convenient to report such data and therefore the band structure plots are in use. The band structture plots gives variation of energy of an electron along particular direction (of our choice) in Brillouin.zone. To obtain the desired direction in Brilloiun zone we have to mention the co0ordinates of different points in BZ which you can generate using some software like xcrysden (i use this). Its similar to what youu do in SIESTA (as you mentioned somewhere about this) and with little commonsense you can easily get the similarity,
Once you have put the co-ordinates in plot1d block, you need to run task 20 and this will generate band stcutre in files BAND.OUT and BANDLINES.OUT.
The KPOINTS data is nowhere needed to get band structure as far as user part is concerned. This just gives co-ordinates of K-poins used for BZ sampling used to solve KS equations.
All this has been very nicely demonstrated in examples folder of ELK package. There you can fine many more examples illustrating many features of ELK code (from very basics to advanced ones).
I hope this will help you.
With Best regards
Jagdish
THANK YOU.
Last edit: TOP GUN 2017-03-24