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
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* - BAND STRUCTURE *
- Gd hcp band structure *
- FROM BAND 175 TO BAND 225 *
- TOTAL OF1000 K-POINTS ALONG THE PATH *
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*
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 0.0014LINE 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 0.0014LINE 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 0.0014LINE 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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