[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] warning during initialization
Hi, Hi, I do my calculation on a cluster. And the queue system is torque. I always submit a job to the cluster and get 24 hours of computation time and 4 nodes with each node 8 cores and 8G memory. When WIEN2k is running in parallel, I found error files like dnlapw1_1.error are not empty. However, the calculation can run perfectly well and give reasonable result. Those error files are automatically cleaned and new error files appear. Has anyone encountered such a problem? On Sun, Nov 20, 2011 at 6:25 PM, Yundi Quan quan at ms.physics.ucdavis.eduwrote: Hi, Professor Laurence, I used to be using ubuntu. And I never came across any error messages. But when I migrated to the Fedora, I got warning about FontStruct every time when I use init_lapw to initialize my calculation. So I agree that it might be because of my system's fonts. Yundi On Sun, Nov 20, 2011 at 6:02 AM, Laurence Marks L-marks at northwestern.eduwrote: This looks like a bug in your system, see https://bugzilla.redhat.com/show_bug.cgi?id=478999 where you have some sort of problem with the X fonts. I doubt that it will matter for your calculation. You should probably mention this to your sysadmin, or if you are consider installing some OS updates. 2011/11/19 Yundi Quan quanyundi at gmail.com: Hi, I got the following error when initializing through init_lapw command. Warning: Cannot convert string nil2 to type FontStruct But when I restart from scratch by using w2web, everything seems to be all right. Is this warning a serious problem to my calculation? Yundi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2021/2cf8d3ae/attachment.htm
[Wien] warning during initialization
That's not a problem. This is the desired behaviour. While a program (eg. lapw1) is running, it puts something into lapw1.error and only when it finishes properly, the content of this file will be removed. Otherwise I cannot find out if somebody/somthing has kill the lapw1 executable. Am 21.11.2011 09:43, schrieb Yundi Quan: Hi, Hi, I do my calculation on a cluster. And the queue system is torque. I always submit a job to the cluster and get 24 hours of computation time and 4 nodes with each node 8 cores and 8G memory. When WIEN2k is running in parallel, I found error files like dnlapw1_1.error are not empty. However, the calculation can run perfectly well and give reasonable result. Those error files are automatically cleaned and new error files appear. Has anyone encountered such a problem? On Sun, Nov 20, 2011 at 6:25 PM, Yundi Quan quan at ms.physics.ucdavis.edu mailto:quan at ms.physics.ucdavis.edu wrote: Hi, Professor Laurence, I used to be using ubuntu. And I never came across any error messages. But when I migrated to the Fedora, I got warning about FontStruct every time when I use init_lapw to initialize my calculation. So I agree that it might be because of my system's fonts. Yundi On Sun, Nov 20, 2011 at 6:02 AM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: This looks like a bug in your system, see https://bugzilla.redhat.com/show_bug.cgi?id=478999 where you have some sort of problem with the X fonts. I doubt that it will matter for your calculation. You should probably mention this to your sysadmin, or if you are consider installing some OS updates. 2011/11/19 Yundi Quan quanyundi at gmail.com mailto:quanyundi at gmail.com: Hi, I got the following error when initializing through init_lapw command. Warning: Cannot convert string nil2 to type FontStruct But when I restart from scratch by using w2web, everything seems to be all right. Is this warning a serious problem to my calculation? Yundi ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 tel:1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 ___ 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] warning during initialization
Thanks quite a lot. I have been puzzled by this for quite a long time. I feel much relieved. Yundi On Mon, Nov 21, 2011 at 1:08 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: That's not a problem. This is the desired behaviour. While a program (eg. lapw1) is running, it puts something into lapw1.error and only when it finishes properly, the content of this file will be removed. Otherwise I cannot find out if somebody/somthing has kill the lapw1 executable. Am 21.11.2011 09:43, schrieb Yundi Quan: Hi, Hi, I do my calculation on a cluster. And the queue system is torque. I always submit a job to the cluster and get 24 hours of computation time and 4 nodes with each node 8 cores and 8G memory. When WIEN2k is running in parallel, I found error files like dnlapw1_1.error are not empty. However, the calculation can run perfectly well and give reasonable result. Those error files are automatically cleaned and new error files appear. Has anyone encountered such a problem? On Sun, Nov 20, 2011 at 6:25 PM, Yundi Quan quan at ms.physics.ucdavis.edumailto: quan at ms.physics.**ucdavis.edu quan at ms.physics.ucdavis.edu wrote: Hi, Professor Laurence, I used to be using ubuntu. And I never came across any error messages. But when I migrated to the Fedora, I got warning about FontStruct every time when I use init_lapw to initialize my calculation. So I agree that it might be because of my system's fonts. Yundi On Sun, Nov 20, 2011 at 6:02 AM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.**eduL-marks at northwestern.edu wrote: This looks like a bug in your system, see https://bugzilla.redhat.com/**show_bug.cgi?id=478999https://bugzilla.redhat.com/show_bug.cgi?id=478999where you have some sort of problem with the X fonts. I doubt that it will matter for your calculation. You should probably mention this to your sysadmin, or if you are consider installing some OS updates. 2011/11/19 Yundi Quan quanyundi at gmail.com mailto: quanyundi at gmail.com: Hi, I got the following error when initializing through init_lapw command. Warning: Cannot convert string nil2 to type FontStruct But when I restart from scratch by using w2web, everything seems to be all right. Is this warning a serious problem to my calculation? Yundi __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**atWien at zeus.theochem.tuwien.ac.atmailto: 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.**northwestern.eduhttp://www.numis.northwestern.edu 1-847-491-3996 tel:1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**atWien at zeus.theochem.tuwien.ac.atmailto: 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 __**_ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2021/13b7263d/attachment.htm
[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] Invitation to connect on LinkedIn
LinkedIn Manish Kumar requested to add you as a connection on LinkedIn: -- Saeid, I'd like to add you to my professional network on LinkedIn. Accept invitation from Manish Kumar http://www.linkedin.com/e/hkdd2o-gv9qr1b3-39/77q4aLF8a-dbNmmcGlp90DOvAVARfBOcUAZW3ymqWXObQhS/blk/I145567796_130/6lColZJrmZznQNdhjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfP0PclYSejsTdzkRd359bTFpdzhDgBcQbPAPe3AVejkUejgLrCBxbOYWrSlI/EML_comm_afe/?hs=falsetok=3Th2A08MLMb501 View invitation from Manish Kumar http://www.linkedin.com/e/hkdd2o-gv9qr1b3-39/77q4aLF8a-dbNmmcGlp90DOvAVARfBOcUAZW3ymqWXObQhS/blk/I145567796_130/c3cNnPoVdPsSdjkQckALqnpPbOYWrSlI/svi/?hs=falsetok=3Hl3RuZs7Mb501 -- Why might connecting with Manish Kumar be a good idea? Manish Kumar's connections could be useful to you: After accepting Manish Kumar's invitation, check Manish Kumar's connections to see who else you may know and who you might want an introduction to. Building these connections can create opportunities in the future. -- (c) 2011, LinkedIn Corporation -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2021/8f438268/attachment.htm
[Wien] Iterative Perturbation Theory
Dear Wien2k Users, I was just wondering if Iterative Perturbation Theory (IPT) is implemented in wien2k. If so, which routine uses it and what is the flag to turn it on? ? Regards? Chinedu Ekuma? Ekuma -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2021/e8308513/attachment.htm
