Band finish without printing the band.DATA
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~~Dear CRYSTAL members,
I was trying to run a band job and the task finish correctly but i dint find the .DATA. Since I guess the problem is related to the path and number of k-points (need higher number based on the 197 band level of present gap), I was trying to use the d3 file generated with CRYSTALLine and it also says " the requested array has an inhomogeneous shape after 1 dimension.
These is the last printed outp section:CORE DENSITY MATRIX CALCULATION TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 36.20 TCPU 36.18 WARNING **** F90MAIN3 **** BF SYMMETRY ADAPTED-INFO MODIFIED BY BAND-CALL NEWK ******************************************************************************* * * * BAND STRUCTURE * * Gd hcp band structure * * FROM BAND 175 TO BAND 225 * * TOTAL OF1000 K-POINTS ALONG THE PATH * * * ******************************************************************************* LINE 1 ( 0.00 0.00 0.50: 0.50 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS 174 POINTS - SHRINKING_FACTOR2076 CARTESIAN COORD. ( 0.000 0.000 0.121):( 0.246 0.000 0.121) STEP 0.0014 LINE 2 ( 0.50 0.00 0.50: 0.50 0.00 0.00) IN TERMS OF PRIMITIVE LATTICE VECTORS 85 POINTS - SHRINKING_FACTOR1020 CARTESIAN COORD. ( 0.246 0.000 0.121):( 0.246 0.000 0.000) STEP 0.0014 LINE 3 ( 0.50 0.00 0.00: 0.00 0.00 0.00) IN TERMS OF PRIMITIVE LATTICE VECTORS 173 POINTS - SHRINKING_FACTOR2076 CARTESIAN COORD. ( 0.246 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0014 LINE 4 ( 0.00 0.00 0.00: 0.00 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS 85 POINTS - SHRINKING_FACTOR1020 CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.121) STEP 0.0014 at Oct 17 17:37:02 CET 2026 Contents of temporary directory: total 430820 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 163747136 Oct 17 17:36 fort.10 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 562056 Oct 17 17:35 fort.11 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 9291720 Oct 17 17:36 fort.13 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 562056 Oct 17 17:35 fort.3 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 5121544 Oct 17 17:37 fort.61 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 4361920 Oct 17 17:37 fort.62 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 256761064 Oct 17 17:36 fort.8 -rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 731404 Oct 17 17:35 fort.9~~ -
Dear Drmajouri2025,
Could you provide us your .d3, .outp, and eventually the .f9 or the related .d12, so that we can try to find the issue?
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