Dear siesta users, I have been trying to get pojected DOS or fatband analysis from siesta generated output files SystemLabel.fullBZ.WFSX and SystemLabel.bands.WFSX respectively. Whenever I run mprop or fat with the newly released siesta-4.1, I get errors. For mprop, for instance, below is the error message:
--- Reading wave-function file: slab.WFSX... Energy units are eV Minimum/Maximum number of wfs per k-point: 1904 1904 Min_eigval, max_eigval on WFS file: -22.3283 248.6962 Min_eigval, max_eigval in band set : -22.3283 248.6962 Implicit band set used: (min, max_min, max_max): 119041904 Minimum and maximum eigenvalues (based on file data and band selection): -22.3283 248.6962 * Maximum eigenvalue changed as per user range request: 5.0000 Minimum and maximum eigenvalues to be processed: -22.3283 5.0000 Plotting range adequate for eigenvalue range selected: -22.6283 5.3000 Using smearing parameter: 0.100 Using 500 points in energy range slab.HSX nnao, no_s, nspin, nh: 1904 17136 2 1963520 Fermi energy: -2.30203 (depends on smearing) Size of set_mask: 1904 Size of set_mask: 1904 Total number of curves processed: 2 Writing files: slab.stt ... Curve PDOS_1 Base orbitals and interactions: 10 2268 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source mprop 000000000052C3E9 Unknown Unknown Unknown mprop 000000000052ACBE Unknown Unknown Unknown mprop 00000000004E7012 Unknown Unknown Unknown mprop 0000000000498293 Unknown Unknown Unknown mprop 000000000049C28B Unknown Unknown Unknown libpthread.so.0 00002AE6CAF2B7E0 Unknown Unknown Unknown mprop 000000000048A190 Unknown Unknown Unknown mprop 00000000004119C6 Unknown Unknown Unknown libc.so.6 00002AE6CB157D1D Unknown Unknown Unknown mprop 00000000004118B9 Unknown Unknown Unknown ----- Similar problems occur when I run fat. I compiled both mprop and fat with the same arch.make file that I used for siesta compilation. I am suspecting a possible format problem between this new siesta-4.1 and the code sources of mprop or fat. I note that both mprop or fat work well with previous siesta versions or with siesta trunk version 509. Does anyone have an idea about where this problem may come from? Best regards, Boubacar
