Skip to content
  • Home
  • Recent
Collapse
Brand Logo
CRYSTAL23
Latest v1.0.1
Tutorials Try the Demo Get a License
Tutorials Try the Demo Get a License Instagram
  1. Home
  2. PROPERTIES
  3. Band Structure
  4. Band finish without printing the band.DATA

Band finish without printing the band.DATA

Scheduled Pinned Locked Moved Band Structure
2 Posts 2 Posters 41 Views 2 Watching
  • Oldest to Newest
  • Newest to Oldest
  • Most Votes
Reply
  • Reply as topic
Log in to reply
This topic has been deleted. Only users with topic management privileges can see it.
  • Drmajouri2025
    Drmajouri2025
    Drmajouri2025
    wrote last edited by dmitoli
    #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~~
    
    1 Reply Last reply
    0
    • fbodo
      fbodo
      fbodo
      wrote last edited by
      #2

      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?

      Filippo Bodo
      Department of Chemistry, Southern Methodist University, Dallas , TX, USA
      Dipartimento di Chimica, Università degli Studi di Torino, Torino, Italy
      https://github.com/Filo3dg

      1 Reply Last reply
      0

      Hello! It looks like you're interested in this conversation, but you don't have an account yet.

      Getting fed up of having to scroll through the same posts each visit? When you register for an account, you'll always come back to exactly where you were before, and choose to be notified of new replies (either via email, or push notification). You'll also be able to save bookmarks and upvote posts to show your appreciation to other community members.

      With your input, this post could be even better 💗

      Register Login
      Reply
      • Reply as topic
      Log in to reply
      • Oldest to Newest
      • Newest to Oldest
      • Most Votes


      Powered by Crystal Solutions
      • Login

      • Don't have an account? Register

      • Login or register to search.
      • First post
        Last post
      0
      • Home
      • Recent