[Wien] Missing data in DOS plot data file
Dear Prof. Blaha, I am sorry that still I am with the same problem. I do not find any in the qtl file. I also tried with the qtl program to generate case.qtlup/dn. I could not get rid of the problem of missing data points. Additionally, I tried with calculating the same for another similar compound. The same problem came with little difference/improvement came up: the DOS for spin up electrons are fine but for spin down electrons the data are missing in the data file while the picture showed no problem! I tried change the energy range of my calculation; I tried in the number of partial DOS (of different atoms) in the DOS calculation. Every time I did, NaN comes in the energy range 1.97692 to 2.30346 eV for the spin down electrons - even though the plot is free from this problem (please see the attached picture). Note that this time the data are missing above the Fermi level. I tried many repetition and approaches and now I am tired! Was this could be the problem with the memory usage since we in our group three scholars calculate using the same machine simultaneously? With regards K. Balamurugan Pittsburgh, USA On Tue, Nov 22, 2011 at 2:35 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Maybe there are in the qtl file ? Check the bands with energies just below EF. Alternatively, try the qtl program to generate case.qtlup/dn Am 21.11.2011 17:24, schrieb J. K. Balamurugan: Dear Prof. Blaha, Thanks for the suggestions. There is no NaN in either case.qtlup/dn file. I could find full data plot when the total DOS for spin down electrons alone is selected in the Edit input-file for TETRA menu. The problem of missing data persists if I select the partial DOS of different atoms and orbitals in the system. But, for me it is necessary to resolve the partial DOS. Thanks. On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at wrote: Check case.qtlup/dn. Are there some NaN as well ? It could come from some not well set energy parameters. Am 21.11.2011 02:58, schrieb J. K. Balamurugan: Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the DOS data file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same problem. I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work as it is - uncompleted! Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got. But, when I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin down electrons I got the same problem that some portion of data are missing. I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and correspondingly the letters NaN instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture. Thanks. With kind regards, K. Balamurugan Pittsburgh, USA. __**___ Wien mailing list Wien at zeus.theochem.tuwien.ac._**_at mailto:Wien at zeus.theochem.** tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wienhttp://ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --**__** --__-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.** ac.at blaha at
[Wien] Missing data in DOS plot data file
Maybe there are in the qtl file ? Check the bands with energies just below EF. Alternatively, try the qtl program to generate case.qtlup/dn Am 21.11.2011 17:24, schrieb J. K. Balamurugan: Dear Prof. Blaha, Thanks for the suggestions. There is no NaN in either case.qtlup/dn file. I could find full data plot when the total DOS for spin down electrons alone is selected in the Edit input-file for TETRA menu. The problem of missing data persists if I select the partial DOS of different atoms and orbitals in the system. But, for me it is necessary to resolve the partial DOS. Thanks. On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Check case.qtlup/dn. Are there some NaN as well ? It could come from some not well set energy parameters. Am 21.11.2011 02:58, schrieb J. K. Balamurugan: Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the DOS data file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same problem. I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work as it is - uncompleted! Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got. But, when I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin down electrons I got the same problem that some portion of data are missing. I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and correspondingly the letters NaN instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture. Thanks. With kind regards, K. Balamurugan Pittsburgh, USA. _ Wien mailing list Wien at zeus.theochem.tuwien.ac.__at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --__--__-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__--__-- _ Wien mailing list Wien at zeus.theochem.tuwien.ac.__at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- /K. Balamurugan Pittsburgh, USA. +1 412 961 5055/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Missing data in DOS plot data file
Check case.qtlup/dn. Are there some NaN as well ? It could come from some not well set energy parameters. Am 21.11.2011 02:58, schrieb J. K. Balamurugan: Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the DOS data file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same problem. I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work as it is - uncompleted! Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got. But, when I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin down electrons I got the same problem that some portion of data are missing. I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and correspondingly the letters NaN instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture. Thanks. With kind regards, K. Balamurugan Pittsburgh, USA. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Missing data in DOS plot data file
Dear J K and everyone else: The instructions below were helpful in solving a problem With tetra producing some DOS and partial DOS values as 'NaN' despite the lack Of an 'NaN' in the corresponding case.qtl file. To fix just add the flag (-fp-model precise) below at the end Of this line in the tetra Makefile, i.e. FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -fp-model precise Note that the other optimization flags may vary depending upon your compiler, architecture, etc. And then compile using make as usual. Good luck - David Parker On 11/20/11 9:58 PM, J. K. Balamurugan albertbalagan at gmail.com wrote: Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the DOS data file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same problem. I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work as it is - uncompleted! Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got. But, when I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin down electrons I got the same problem that some portion of data are missing. I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and correspondingly the letters NaN instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture. Thanks. With kind regards, K. Balamurugan Pittsburgh, USA.
[Wien] Missing data in DOS plot data file
Dear Prof. Blaha, Thanks for the suggestions. There is no NaN in either case.qtlup/dn file. I could find full data plot when the total DOS for spin down electrons alone is selected in the Edit input-file for TETRA menu. The problem of missing data persists if I select the partial DOS of different atoms and orbitals in the system. But, for me it is necessary to resolve the partial DOS. Thanks. On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Check case.qtlup/dn. Are there some NaN as well ? It could come from some not well set energy parameters. Am 21.11.2011 02:58, schrieb J. K. Balamurugan: Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the DOS data file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same problem. I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work as it is - uncompleted! Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got. But, when I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin down electrons I got the same problem that some portion of data are missing. I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and correspondingly the letters NaN instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture. Thanks. With kind regards, K. Balamurugan Pittsburgh, USA. __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- *K. Balamurugan Pittsburgh, USA. +1 412 961 5055* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2021/d75f17a2/attachment.htm
[Wien] Missing data in DOS plot data file
I can see that you have NaN (not a numeric value) in the data file. Unfortunately, I cannot tell you anything why this happens, because you do not tell me anything. PS: send email WITHOUT html-format, and not 4 pictures at once. It is rather clear that when the data file is not ok, the pictures will not be correct. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] Missing data in DOS plot data file
Prof. Peter, I thank you for the quick reply. I am sorry about the number of files that I had attached and had given less information. I am sending that problem to Wien2k mailing ID again with more information and only two files. I hope that this will be helpful to the other users also. With regards K. Balamurugan Pittsburg, USA. On Sun, Nov 20, 2011 at 4:53 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: I can see that you have NaN (not a numeric value) in the data file. Unfortunately, I cannot tell you anything why this happens, because you do not tell me anything. PS: send email WITHOUT html-format, and not 4 pictures at once. It is rather clear that when the data file is not ok, the pictures will not be correct. -- --**--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at --**--- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- *K. Balamurugan Pittsburgh, USA. +1 412 961 5055* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2020/93ad77b0/attachment.htm
[Wien] Missing data in DOS plot data file
Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the DOS data file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same problem. I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work as it is - uncompleted! Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got. But, when I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin down electrons I got the same problem that some portion of data are missing. I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and correspondingly the letters NaN instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture. Thanks. With kind regards, K. Balamurugan Pittsburgh, USA. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2020/2d2b3166/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Tot-DOS-DN.png Type: image/png Size: 4970 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2020/2d2b3166/attachment.png
