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Band finish without printing the band.DATA

Scheduled Pinned Locked Moved Band Structure
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  • Drmajouri2025
    Drmajouri2025
    Drmajouri2025
    wrote last edited by
    #1

    ~~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~~

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