{"action":"created","issue":{"url":"https://api.github.com/repos/TRIQS/dft_tools/issues/37","labels_url":"https://api.github.com/repos/TRIQS/dft_tools/issues/37/labels{/name}","comments_url":"https://api.github.com/repos/TRIQS/dft_tools/issues/37/comments","events_url":"https://api.github.com/repos/TRIQS/dft_tools/issues/37/events","html_url":"https://github.com/TRIQS/dft_tools/issues/37","id":65232394,"number":37,"title":"dmftproj: 'Bad value during floating point read' when reading a .dmftsym file","user":{"login":"krivenko","id":1328321,"avatar_url":"https://avatars.githubusercontent.com/u/1328321?v=3","gravatar_id":"","url":"https://api.github.com/users/krivenko","html_url":"https://github.com/krivenko","followers_url":"https://api.github.com/users/krivenko/followers","following_url":"https://api.github.com/users/krivenko/following{/other_user}","gists_url":"https://api.github.com/users/krivenko/gists{/gist_id}","starred_url":"https://api.github.com/users/krivenko/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/krivenko/subscriptions","organizations_url":"https://api.github.com/users/krivenko/orgs","repos_url":"https://api.github.com/users/krivenko/repos","events_url":"https://api.github.com/users/krivenko/events{/privacy}","received_events_url":"https://api.github.com/users/krivenko/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":7,"created_at":"2015-03-30T15:00:55Z","updated_at":"2015-04-05T18:37:09Z","closed_at":null,"body":"Hello everyone,\r\n\r\nToday one of our students encountered an issue, which was reported before as TRIQS/triqs_0.x#148.\r\ndmftproj does not want to read in symmetry information from a `.dmftsym` file.\r\n```\r\n ocrijano@asterix01:~/TRIQS/CrCl3$ dmftproj\r\nWelcome in DMFTPROJ: PROJECTION TO LOCALIZED BASIS\r\n\r\n\r\nThis prgm will build the Wannier projectors to the\r\nlocalized orbitals of an atom onto which DMFT will be applied.\r\n\r\n\r\nYou are performing a computation\r\nwithout Spin-Orbit.\r\nusing Paramagnetic Wien2k input files.\r\n=======================================\r\nSorts of atoms =   2\r\nEquivalent sites per each sort: 1 3\r\n\r\n\r\n-------------------------------------\r\nFor the sort  1 :\r\nThe orbital l= 0 is included.\r\nThe orbital l= 1 is included.\r\nThe orbital l= 2 is included.\r\n\r\n-------------------------------------\r\nFor the sort  2 :\r\nThe orbital l= 0 is included.\r\nThe orbital l= 1 is included.\r\n\r\n\r\nThe Eigenstates are projected in an energy window from   -0.40000 Ry  to     0.40000 Ry around the Fermi level.\r\n\r\n\r\n=======================================\r\nBasis representation for each sort.\r\n\r\n\r\n-------------------------------------\r\nFor the sort  1 :\r\nThe atomic sort 1 is studied in the cubic basis representation.\r\n\r\nThe basis for s-orbital is still    1.000000\r\nThe basis for orbital l= 1 has the following properties :\r\n - number of ireps :  1\r\n - degree of each ireps :  3\r\nThe transformation matrix is block diagonal in the spin-space. The up/up and down/down blocks are the same and defined as :\r\n    0.707107    0.000000    0.000000    0.707107    0.000000    0.000000\r\n    0.000000    0.000000    0.000000    0.000000    1.000000    0.000000\r\n   -0.707107    0.000000    0.000000    0.707107    0.000000    0.000000\r\n\r\nThe basis for orbital l= 2 has the following properties :\r\n - number of ireps :  2\r\n - degree of each ireps :  2  3\r\nThe transformation matrix is block diagonal in the spin-space. The up/up and down/down blocks are the same and defined as :\r\n    0.000000    0.000000    0.707107    0.000000   -0.707107    0.000000    0.000000    0.000000    0.000000    0.000000\r\n    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.707107    0.000000    0.707107    0.000000\r\n    1.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000\r\n    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000   -0.707107    0.000000    0.707107    0.000000\r\n    0.000000    0.000000    0.707107    0.000000    0.707107    0.000000    0.000000    0.000000    0.000000    0.000000\r\n\r\n\r\n\r\n-------------------------------------\r\nFor the sort  2 :\r\nThe atomic sort 2 is studied in the cubic basis representation.\r\n\r\nThe basis for s-orbital is still    1.000000\r\nThe basis for orbital l= 1 has the following properties :\r\n - number of ireps :  1\r\n - degree of each ireps :  3\r\nThe transformation matrix is block diagonal in the spin-space. The up/up and down/down blocks are the same and defined as :\r\n    0.707107    0.000000    0.000000    0.707107    0.000000    0.000000\r\n    0.000000    0.000000    0.000000    0.000000    1.000000    0.000000\r\n   -0.707107    0.000000    0.000000    0.707107    0.000000    0.000000\r\n\r\n\r\n\r\n\r\n=======================================\r\nPrecisions about correlated orbitals.\r\n\r\n-------------------------------------\r\nFor the sort  1 :\r\nThe irep  2 of orbital l=  2 is considered as correlated.\r\n-------------------------------------\r\nFor the sort  2 :\r\nNo orbital is included as correlated.\r\n\r\n=======================================\r\nSymmetry operations of the system\r\n\r\n\r\nNumber of Symmetries =    1\r\n\r\nProperties of the symmetry operations :\r\n   alpha, beta, gamma are their Euler angles.\r\n   iprop is the value of their determinant.\r\n\r\n SYM.OP.  alpha      beta     gamma     iprop\r\nAt line 95 of file /afs/physnet.uni-hamburg.de/users/th1_li/ikrivenk/TRIQS_build/dft_tools.git/fortran/dmftproj/setsym.f (unit = 8, file = 'CrCl3.dmftsym')\r\nFortran runtime error: Bad value during floating point read\r\n```\r\n`CrCl3.dmftsym`:\r\n```\r\n           1\r\n           1           2           3           4           5           6\r\n           7           8\r\n\r\nSym. op. :  1\r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000 -3.308722450212111E-024   1.00000000000000     \r\n Global->local coordinates rotation matrices\r\n           1\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           2\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           3\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           4\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           5\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           6\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           7\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n           8\r\n   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000\r\n  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000\r\n  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     \r\n   0.0   0.0   0.0  1       - euler angles: a,b,c; iprop \r\n```\r\nCould it be an installation/WIEN2k integration problem?\r\nWe are using WIEN2k 14."},"comment":{"url":"https://api.github.com/repos/TRIQS/dft_tools/issues/comments/89830398","html_url":"https://github.com/TRIQS/dft_tools/issues/37#issuecomment-89830398","issue_url":"https://api.github.com/repos/TRIQS/dft_tools/issues/37","id":89830398,"user":{"login":"Kristanovski","id":11809015,"avatar_url":"https://avatars.githubusercontent.com/u/11809015?v=3","gravatar_id":"","url":"https://api.github.com/users/Kristanovski","html_url":"https://github.com/Kristanovski","followers_url":"https://api.github.com/users/Kristanovski/followers","following_url":"https://api.github.com/users/Kristanovski/following{/other_user}","gists_url":"https://api.github.com/users/Kristanovski/gists{/gist_id}","starred_url":"https://api.github.com/users/Kristanovski/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Kristanovski/subscriptions","organizations_url":"https://api.github.com/users/Kristanovski/orgs","repos_url":"https://api.github.com/users/Kristanovski/repos","events_url":"https://api.github.com/users/Kristanovski/events{/privacy}","received_events_url":"https://api.github.com/users/Kristanovski/received_events","type":"User","site_admin":false},"created_at":"2015-04-05T18:37:09Z","updated_at":"2015-04-05T18:37:09Z","body":"I dont  think, that the problem is with different parameters in struct and indmftpr. i have the same error with Bornitrid. There are only 2 atoms in the cell, and 12 symmetry-operations...\r\nocrijano@asterix01:~/TRIQS/Bornitridwien/Bornitrid_test$ dmftproj\r\nWelcome in DMFTPROJ: PROJECTION TO LOCALIZED BASIS\r\n\r\n\r\nThis prgm will build the Wannier projectors to the\r\nlocalized orbitals of an atom onto which DMFT will be applied.\r\n\r\n\r\nYou are performing a computation\r\nwithout Spin-Orbit.\r\nusing Paramagnetic Wien2k input files.\r\n=======================================\r\nSorts of atoms =   2\r\nEquivalent sites per each sort: 1 1\r\n\r\n\r\n-------------------------------------\r\nFor the sort  1 :\r\nThe orbital l= 0 is included.\r\nThe orbital l= 1 is included.\r\n\r\n-------------------------------------\r\nFor the sort  2 :\r\nNo orbital is included.\r\n\r\n\r\nThe Eigenstates are projected in an energy window from   -0.20000 Ry  to     0.20000 Ry around the Fermi level.\r\n\r\n\r\n=======================================\r\nBasis representation for each sort.\r\n\r\n\r\n-------------------------------------\r\nFor the sort  1 :\r\nThe atomic sort 1 is studied in the cubic basis representation.\r\n\r\nThe basis for s-orbital is still    1.000000\r\nThe basis for orbital l= 1 has the following properties :\r\n - number of ireps :  1\r\n - degree of each ireps :  3\r\nThe transformation matrix is block diagonal in the spin-space. The up/up and down/down blocks are the same and defined as :\r\n    0.707107    0.000000    0.000000    0.707107    0.000000    0.000000\r\n    0.000000    0.000000    0.000000    0.000000    1.000000    0.000000\r\n   -0.707107    0.000000    0.000000    0.707107    0.000000    0.000000\r\n\r\n\r\n\r\n\r\n=======================================\r\nPrecisions about correlated orbitals.\r\n\r\n-------------------------------------\r\nFor the sort  1 :\r\nNo orbital is included as correlated.\r\n\r\n=======================================\r\nSymmetry operations of the system\r\n\r\n\r\nNumber of Symmetries =   12\r\n\r\nProperties of the symmetry operations :\r\n   alpha, beta, gamma are their Euler angles.\r\n   iprop is the value of their determinant.\r\n\r\n SYM.OP.  alpha      beta     gamma     iprop\r\n    1       0.0       0.0       0.0       1\r\n    2     240.0       0.0       0.0       1\r\n    3     120.0       0.0       0.0       1\r\n    4     180.0       0.0       0.0      -1\r\n    5      60.0       0.0       0.0      -1\r\n    6     300.0       0.0       0.0      -1\r\n    7       0.0     180.0     120.0      -1\r\n    8       0.0     180.0     240.0      -1\r\n    9       0.0     180.0       0.0      -1\r\n   10       0.0     180.0     300.0       1\r\n   11       0.0     180.0      60.0       1\r\n   12       0.0     180.0     180.0       1\r\n\r\n\r\n\r\n-------------------------------------\r\nGlobal-to-local-coordinates rotations\r\n\r\n\r\nProperties of the symmetry operations :\r\n   alpha, beta, gamma are their Euler angles.\r\n   iprop is the value of their determinant.\r\n\r\n  SORT    alpha      beta     gamma     iprop\r\n    1       0.0       0.0       0.0       1\r\n    2       0.0       0.0       0.0       1\r\n\r\n\r\n=======================================\r\n\r\nReading of the file Bornitrid_test.almblm\r\nAt line 581 of file /afs/physnet.uni-hamburg.de/users/th1_li/ikrivenk/TRIQS_build/dft_tools.git/fortran/dmftproj/dmftproj.f (unit = 9, file = 'Bornitrid_test.almblm')\r\nFortran runtime error: Bad integer for item 1 in list input\r\n\r\nits my indmftpr...\r\n2\r\n1 1\r\n2\r\ncubic\r\n1 1 0\r\n0 1 0\r\ncubic\r\n0 0 0\r\n0 0 0\r\n-0.2 0.2\r\n-0.33982\r\n"}}