I am trying to optimize the unit cell of caffeine using crystal 17. However, I am contently having the following error :- input (caffeine_opt2.d12) and output (caffeine_opt2.out) attached
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* OPTIMIZATION STARTS *
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RECLASIFICATION OF INDICES FOR INTEGRAL CALC ACCORDING TO DIFFERENT CRITERIA:
FIXDELTE FIXDELTX FIXDELTN
1.0000000 0.80000000 722
DEFAULT MAX NUM OF POINTS 1444
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COORDINATE AND CELL OPTIMIZATION - POINT 1
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 77062878
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 6 C 6.0000 0.0000 0.77000000
5 7 N 7.0000 0.0000 0.74000000
33 8 O 8.0000 0.0000 0.74000000
57 1 H 1.0000 0.0000 1.11000000
SIZE OF GRID= 4141807
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 186.85 TCPU 186.75
BECKE WEIGHT FUNCTION
RADSAFE = 2.00
TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14
RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R)
ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT):
1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5)
5( 12[ 350]9999.0)
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 188.58 TCPU 188.49
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E:\work\Pharma Work Feb 2022\caffeine work\caffeine\tmp_p\newconn.mol
CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
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CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 150; SYMMOPS:K SPACE 4;G SPACE 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15
Tue Apr 19 12:47:19 IST 2022
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I don't know the source of this error and how to resolve it. Please help
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