Re: [Wien] Problem with x w2w -so -up (wien2wannier)
On 07/21/2016 09:51 AM, Wen Fong Goh wrote: > Hi Elias, I have tried out the current development version and it > reports no error, except it asked for case.inwfup and dn, which I assume > can be copied from case.inwf. So do you think the current wien2k package > should be updated with this wien2wannier version? One more thing: I would advise that you check the results of this calculation carefully, just to keep an eye on the possibility that the problem was “fixed” only such the calculation does not crash, but that some subtler problem remains. Since it is difficult to check the .amn and .mmn files by eye especially in the presence of SOC, realistically that means checking the Wannier90 results (even more carefully than you do it anyway …). If you notice something strange, please keep us posted. Elias signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem with x w2w -so -up (wien2wannier)
Dear Wen Fong Goh, Sorry for the delayed reply, and thank you for the report both here and on GitHub. Since this problem has become a recurring issue, I will continue the discussion here, where more users are likely to see it. On 06/01/2016 01:43 AM, Wen Fong Goh wrote: > Hi, I know this issue has been floating around in the mailing list, but > I still couldn't find the solution. When I execute x w2w -up so, I got > the following error: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLine > Source > w2wc 004EED15 Unknown Unknown Unknown > w2wc 004ECAD7 Unknown Unknown Unknown > w2wc 004946C4 Unknown Unknown Unknown > w2wc 004944D6 Unknown Unknown Unknown > w2wc 0043FED6 Unknown Unknown Unknown > w2wc 00443AF0 Unknown Unknown Unknown > libpthread.so.02EE31850 Unknown Unknown Unknown > w2wc 0046709D Unknown Unknown Unknown > w2wc 0042B8B3 read_vec_ 52 > read_vec.f On 06/01/2016 11:57 PM, Wen Fong Goh wrote: > I don't think that's the case, all of the other work fine with spin > orbit coupling. What bothers me is that, for the same material, it works > well with cubic structure, but when I change to tetragonal, it fails. I am not sure if I reproduced your error. I do get an error in the situation you describe, but also in the cubic case. The messages are different from what you see as well, but that might be compiler-related. In the tetragonal case, I see *** Error in `w2wc': free(): invalid next size (normal): 0x0235ed90 *** forrtl: severe (67): input statement requires too much data, unit 9, file W-14.2.vectorsoup Image PCRoutineLine Source Stack trace terminated abnormally. In the cubic case instead it is *** Error in `w2wc': free(): invalid next size (normal): 0x0257c490 *** *** Error in `w2wc': free(): invalid next size (normal): 0x025805f0 *** Abort Anyway, those errors happen with the version of wien2wannier included in Wien2k 14.2, which I assume you are using. With the current development version, I get no error. Could you try the development version and report back if the error is fixed? If so, could you also check if the results make sense? I only tested if w2wc runs without error. To do this, go to https://github.com/wien2wannier/wien2wannier and clone or download the repository (there is a green button for that). When you have that, go to the wien2wannier directory $ cd wien2wannier-master and make and unpack a “dist” tarball $ make wien-dist $ tar -xvf wien2wannier-*-wiendist.tar.gz Now I suggest you copy your original Wien2k directory (below, `wien2k') and replace it with a copy. This should ensure that the new executables will be in your path. $ cp -r wien2k wien2k-new-w2w $ mv wien2k wien2k-old $ ln -s wien2k-new-w2w wien2k $ cd wien2k-new-w2w There, overwrite the wien2wannier files and recompile $ tar -xvf ../wien2wannier-master/wien2wannier-*-wiendist/wien2wannier-*-expand-in-wienroot.tar $ ../wien2wannier-master/compile_wien2wannier.sh To make sure that you are running the new versions, you can do $ ls -ld $(dirname $(which w2w)) Elias PS: Strangely, I have been unable to find your original post in the archive http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/, though the answers to it are there. signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem with x w2w -so -up (wien2wannier)
Hi Laurence, I don't think that's the case, all of the other work fine with spin orbit coupling. What bothers me is that, for the same material, it works well with cubic structure, but when I change to tetragonal, it fails. Here's the struct file in case anyone wants to reproduce the bug. https://github.com/wien2wannier/wien2wannier/files/292884/case.struct.txt Date: Tue, 31 May 2016 19:17:26 -0500 From: laurence.ma...@gmail.com To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem with x w2w -so -up (wien2wannier) Maybe...the default configuration dies not work if you have a relativistic lo, you have to change and recompile. On May 31, 2016 7:43 PM, "Wen Fong Goh" wrote: Hi, I know this issue has been floating around in the mailing list, but I still couldn't find the solution. When I execute x w2w -up so, I got the following error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource w2wc 004EED15 Unknown Unknown Unknown w2wc 004ECAD7 Unknown Unknown Unknown w2wc 004946C4 Unknown Unknown Unknown w2wc 004944D6 Unknown Unknown Unknown w2wc 0043FED6 Unknown Unknown Unknown w2wc 00443AF0 Unknown Unknown Unknown libpthread.so.02EE31850 Unknown Unknown Unknown w2wc 0046709D Unknown Unknown Unknown w2wc 0042B8B3 read_vec_ 52 read_vec.f The problem is that it works for other cases, but for this particular one it fails. Please let me know if you need more information. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem with x w2w -so -up (wien2wannier)
Maybe...the default configuration dies not work if you have a relativistic lo, you have to change and recompile. On May 31, 2016 7:43 PM, "Wen Fong Goh" wrote: > Hi, I know this issue has been floating around in the mailing list, but I > still couldn't find the solution. When I execute x w2w -up so, I got the > following error: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLine > Source > w2wc 004EED15 Unknown Unknown Unknown > w2wc 004ECAD7 Unknown Unknown Unknown > w2wc 004946C4 Unknown Unknown Unknown > w2wc 004944D6 Unknown Unknown Unknown > w2wc 0043FED6 Unknown Unknown Unknown > w2wc 00443AF0 Unknown Unknown Unknown > libpthread.so.02EE31850 Unknown Unknown Unknown > w2wc 0046709D Unknown Unknown Unknown > w2wc 0042B8B3 read_vec_ 52 > read_vec.f > > The problem is that it works for other cases, but for this particular one > it fails. Please let me know if you need more information. > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html