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andrejsc

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  • Frequency calculation fails with "Too much data, unit 2"
    andrejscundefined andrejsc

    JohnKendrick
    I have had the same problem in a slightly different task. I have found a solution, but it may not work for your particular task: I have reduced the number of k-points.
    I am modelling Mn5+ ion in a AlPO4 cell in which one P is replaced by Mn.
    My input is

    EXTERNAL
    FREQCALC
    ANALYSIS
    INTENS
    INTRAMAN
    INTCPHF
    END
    END
    BASISSET
    POB-TZVP-REV2
    DFT
    WC1LYP
    SPIN
    END
    EXCHSIZE 
    44000000
    BIPOSIZE
    44000000
    SHRINK
    6 6
    TOLINTEG
    9 9 9 12 20
    MAXCYCLE
    400
    TOLDEE
    10
    SPINLOCK
    2
    -6
    ATOMSPIN
    1
    10 1
    SLOSHING
    END
    

    The same input with

    SHRINK
    8 8
    

    Produced the same error as yours, regardless of convergence tools (DIIS / NODIIS (in CPHF block) / buffer sizes / etc):

    ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XX
    [some lines omitted]
    
    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 MOQGAD      TELAPSE     7695.33 TCPU     7664.63
    forrtl: severe (67): input statement requires too much data, unit 81, file /scratch/tmp_p267436_student/fort.81.pe11
    

    All running on a single machine: Dell EMC C6400 Server (2x20-Core Intel XEON Gold 6148 2.40GHz, 192GB RAM, 3x480GB SSD).

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