From foyevtsova at phas.ubc.ca Fri Jul 15 19:03:27 2022 From: foyevtsova at phas.ubc.ca (Kateryna Foyevtsova) Date: Fri, 15 Jul 2022 10:03:27 -0700 Subject: [xcrysden] Fermi surface for a skinny hexagonal unit cell from wien2k Message-ID: <24a8935cb7ccd718c92b98e63939e638@phas.ubc.ca> Dear community, is there a known issue with procuding a Fermi surface from wien2k output for a skinny hexagonal unit cell? For me, xcrysden crashes with a message (see bottom): BEGIN_BLOCK_BANDGRID_3D was read NBANDS = 411 FS:---------------- FS: N == 34, 34, 2 FS: frmin == -0.667, -0.667, -0.500 FS: frmax == 0.667, 0.667, 0.500 FS: min[0] = -22.667 ; max[0] = 22.667 FS: min[1] = -22.667 ; max[1] = 22.667 FS: min[2] = -1.000 ; max[2] = 1.000 FS: Imin == -34, -34, -2 FS: Imax == 34, 34, 2 FS: frImin == -1.000000, -1.000000, -1.000000 FS: frImax == 1.000000, 1.000000, 1.000000 FS: mols(i,j,k) == 69 69 5 FS: mols->lowcoor == -0.446935 -0.258038 -0.017963 FS: interp_n[] == 1, 1, 1 gradient_SurfNmlNew used, normals address=108668416 Number of IN triangles: 5120 Number of IN vertices: 5900 *** Error in `/usr/lib/xcrysden/xcrys': free(): invalid next size (normal): 0x000000000659e410 *** I attach the struct and klist files for your information. Thanks! Kateryna -- Kateryna Foyevtsova, PhD Research Associate Stewart Blusson Quantum Matter Institute The University of British Columbia | Vancouver 261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada Phone +1 (604) 822-8545 foyevtsova at phas.ubc.ca www.sbqmi.ubc.ca -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Fermi_surface.struct Url: http://www.democritos.it/pipermail/xcrysden/attachments/20220715/2bd86430/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Fermi_surface.klist Url: http://www.democritos.it/pipermail/xcrysden/attachments/20220715/2bd86430/attachment.asc From gabo13279 at gmail.com Sat Jul 16 15:25:06 2022 From: gabo13279 at gmail.com (Gavin Abo) Date: Sat, 16 Jul 2022 07:25:06 -0600 Subject: [xcrysden] Fermi surface for a skinny hexagonal unit cell from wien2k In-Reply-To: <24a8935cb7ccd718c92b98e63939e638@phas.ubc.ca> References: <24a8935cb7ccd718c92b98e63939e638@phas.ubc.ca> Message-ID: In your email below, I see for you k-mesh z = 2 in: N == 34, 34, 2 There is an XCrySDen discussion at [1] suggesting 3 or more k-points: [1] https://lists.quantum-espresso.org/pipermail/users/2014-July/030088.html Kind Regards, Gavin XCrySDen user On 7/15/2022 11:03 AM, Kateryna Foyevtsova wrote: > Dear community, > > is there a known issue with procuding a Fermi surface from wien2k > output for a skinny hexagonal unit cell? For me, xcrysden crashes with > a message (see bottom): > > BEGIN_BLOCK_BANDGRID_3D was read > NBANDS = 411 > FS:---------------- > FS: N == 34, 34, 2 > FS: frmin == -0.667, -0.667, -0.500 > FS: frmax ==? 0.667,? 0.667,? 0.500 > FS: min[0] = -22.667?? ;? max[0] = 22.667 > FS: min[1] = -22.667?? ;? max[1] = 22.667 > FS: min[2] = -1.000?? ;? max[2] =? 1.000 > FS: Imin == -34, -34, -2 > FS: Imax == 34, 34, 2 > FS: frImin == -1.000000, -1.000000, -1.000000 > FS: frImax == 1.000000, 1.000000, 1.000000 > FS: mols(i,j,k) == 69 69 5 > FS: mols->lowcoor == -0.446935 -0.258038 -0.017963 > FS: interp_n[] == 1, 1, 1 > gradient_SurfNmlNew used,???????????? normals address=108668416 > Number of IN triangles:? 5120 > Number of IN vertices:?? 5900 > *** Error in `/usr/lib/xcrysden/xcrys': free(): invalid next size > (normal): 0x000000000659e410 *** > > I attach the struct and klist files for your information. > > Thanks! > Kateryna -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20220716/4560c538/attachment.htm From foyevtsova at phas.ubc.ca Mon Jul 25 20:57:21 2022 From: foyevtsova at phas.ubc.ca (Kateryna Foyevtsova) Date: Mon, 25 Jul 2022 11:57:21 -0700 Subject: [xcrysden] Fermi surface for a skinny hexagonal unit cell from wien2k In-Reply-To: References: <24a8935cb7ccd718c92b98e63939e638@phas.ubc.ca> Message-ID: Thank you, Gavin, having 3 points along the c axis did help indeed! Best regards, Kateryna On 2022-07-16 06:25, Gavin Abo wrote: > [CAUTION: Non-UBC Email] > > In your email below, I see for you k-mesh z = 2 in: > > N == 34, 34, 2 > > There is an XCrySDen discussion at [1] suggesting 3 or more k-points: > > [1] > https://lists.quantum-espresso.org/pipermail/users/2014-July/030088.html > > Kind Regards, Gavin > XCrySDen user > > On 7/15/2022 11:03 AM, Kateryna Foyevtsova wrote: > >> Dear community, >> >> is there a known issue with procuding a Fermi surface from wien2k >> output for a skinny hexagonal unit cell? For me, xcrysden crashes >> with a message (see bottom): >> >> BEGIN_BLOCK_BANDGRID_3D was read >> NBANDS = 411 >> FS:---------------- >> FS: N == 34, 34, 2 >> FS: frmin == -0.667, -0.667, -0.500 >> FS: frmax == 0.667, 0.667, 0.500 >> FS: min[0] = -22.667 ; max[0] = 22.667 >> FS: min[1] = -22.667 ; max[1] = 22.667 >> FS: min[2] = -1.000 ; max[2] = 1.000 >> FS: Imin == -34, -34, -2 >> FS: Imax == 34, 34, 2 >> FS: frImin == -1.000000, -1.000000, -1.000000 >> FS: frImax == 1.000000, 1.000000, 1.000000 >> FS: mols(i,j,k) == 69 69 5 >> FS: mols->lowcoor == -0.446935 -0.258038 -0.017963 >> FS: interp_n[] == 1, 1, 1 >> gradient_SurfNmlNew used, normals address=108668416 >> Number of IN triangles: 5120 >> Number of IN vertices: 5900 >> *** Error in `/usr/lib/xcrysden/xcrys': free(): invalid next size >> (normal): 0x000000000659e410 *** >> >> I attach the struct and klist files for your information. >> >> Thanks! >> Kateryna > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- Kateryna Foyevtsova, PhD Research Associate Stewart Blusson Quantum Matter Institute The University of British Columbia | Vancouver 261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada Phone +1 (604) 822-8545 foyevtsova at phas.ubc.ca www.sbqmi.ubc.ca From markus.becker85 at outlook.de Thu Jul 28 16:58:55 2022 From: markus.becker85 at outlook.de (markus.becker85 at outlook.de) Date: Thu, 28 Jul 2022 14:58:55 +0000 Subject: [xcrysden] Error: while executing exec sh optcoor Message-ID: Hello, get this error message when trying to open the optimized ccordinates of a Quantum Espresso pw output-file: Error: while executing exec sh .../xcrysden-1.6.2-bin-shared/scripts/pwo2xsf.sh --optcoor .... I am using the newest version 1.6.2 and my QE version is quite new, i.e. 7.0. I found in some forum compatibility problems and update suggestions, however, I already use the newest version of xcrysden. Maybe someone has an idea on this. Best regards Markus -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20220728/7bf8e60e/attachment.htm