phonon test
CRYSTAL
0 0 0
221
3.9
3
222  0.0 0.0 0.0
  8  0.5 0.0 0.0
238  0.5 0.5 0.5
SCELPHONO
2 0 0
0 2 0
0 0 2
FREQCALC
DISPERSI
TEMPERAT
200 5 1000
ENDFREQ
END
238 6
INPUT
10. 5 7 7 7 0 0
        2.2339999700       -1.1618750100         0
        5.6710000000      -13.3739996000         0
       13.8817997000      -43.2365913400         0
       44.8106002800     -100.0990371700         0
      132.9026031500      -20.5181312600        -1
        2.4467001000       53.5898666400         0
        2.8678000000     -172.0821838400         0
        3.8661000700      345.5859375000         0
        5.6606998400     -351.2217102100         0
        8.3079004300      257.3428649900         0
       23.4951992000       12.9170923200        -1
       21.0338001300        6.3344941100        -2
        2.2095000700       49.1512260400         0
        2.5843999400     -158.8258209200         0
        3.4684000000      320.0846252400         0
        5.0643000600     -349.1076965300         0
        7.3796000500      239.3299102800         0
       22.2271003700       11.8641986800        -1
       19.9181003600        5.3385977700        -2
        1.4073000000       32.6757240300         0
        1.6241999900     -103.2213363600         0
        2.1175000700      193.2765045200         0
        2.9723999500     -248.6330261200         0
        4.1180000300      183.3956604000         0
       12.5239000300       10.1463193900        -1
       10.8826999700        7.3813581500        -2
0 0 1 2. 1.00
        1.5530000000        1.0000000000
0 0 1 2. 1.00
        1.0710000000        1.0000000000
0 0 1 0. 1.00
        0.34515782069374        1.0000000000
0 2 1 6. 1.00
        3.0040000000        1.0000000000
0 2 1 0. 1.00
        0.72962168100855        1.0000000000
0 2 1 0. 1.00
        0.27569636537846        1.0000000000
222 16
INPUT
12. 4 6 6 0 0 0
        8.0205001800       -2.9214088900         0
       23.7315998100      -21.5107212100         0
       76.4207000700      -53.5030517600         0
      255.1517944300       -8.1329937000        -1
        2.0966999500      -51.3719177200         0
        2.5441999400      113.3274993900         0
        3.4256999500     -173.0386657700         0
        4.6215000200      146.5667266800         0
        1.5005999800        6.9977512400        -1
       18.8498001100        3.1322760600        -2
        3.5378999700       32.5651931800         0
        4.2280001600     -122.7730484000         0
        5.7425999600      217.9869079600         0
        7.7762999500     -168.7288208000         0
       11.0543003100        5.5450010300        -1
        3.2657001000        4.7413678200        -2
0 0 1 2. 1.00
       39.8100000000        1.0000000000
0 0 1 2. 1.00
       12.2200000000        1.0000000000
0 0 1 0. 1.00
        5.0090000000        1.0000000000
0 0 1 0. 1.00
        1.2860000000        1.0000000000
0 0 1 0. 1.00
        0.61487966233225        1.0000000000
0 2 1 6. 1.00
       36.3700000000        1.0000000000
0 2 1 0. 1.00
       14.7800000000        1.0000000000
0 2 1 0. 1.00
        6.2750000000        1.0000000000
0 2 1 0. 1.00
        2.4790000000        1.0000000000
0 2 1 0. 1.00
        1.0160000000        1.0000000000
0 2 1 0. 1.00
        0.34257339952365        1.0000000000
0 3 1 2. 1.00
       25.9900000000        1.0000000000
0 3 1 0. 1.00
        7.0860000000        1.0000000000
0 3 1 0. 1.00
        2.3490000000        1.0000000000
0 3 1 0. 1.00
        0.73987415984604        1.0000000000
0 3 1 0. 1.00
        0.29361232880772        1.0000000000
8 5
0 0 6 2. 1.00
     8588.5000000000        0.0018951500
     1297.2300000000        0.0143859000
      299.2960000000        0.0707320000
       87.3771000000        0.2400010000
       25.6789000000        0.5947970000
        3.7400400000        0.2808020000
0 1 3 6. 1.00
       42.1175000000        0.1138890000        0.0365114000
        9.6283700000        0.9208110000        0.2371530000
        2.8533200000       -0.0032744700        0.8197020000
0 1 1 0. 1.00
        0.87847378651555        1.0000000000        1.0000000000
0 1 1 0. 1.00
        0.22870294184468        1.0000000000        1.0000000000
0 3 1 0. 1.00
        0.14805001137534        1.0000000000
99  0
END
DFT
PBE0
TOLLDENS
8
TOLLGRID
16
XLGRID
END
TOLDEE
9
SHRINK
8 16
MAXCYCLE
75
PPAN
END
