Subject: help: mopac polymer calculation

From: Xiaofeng Duan <[email-masked]>
Date: Thu, 13 Mar 1997 14:02:36 -0500 (EST)

Dear all:
I am new in using MOPAC. I was trying to us it to calculate the band 
structures for the polymer system I am working with. Unfortunately, even 
I tried both mopac6 and mopac93, the results look not right because 
instead of curves I got straight lines for all the bands, i.e.,, at each k 
point, the energy is exactly the same for each band. Then I tried to use 
the example input file, polyethylene, from mopac manual, still I got 
straight lines for all the bands. I attached the polyethylene file here, 
hopefully someone can help me find the problem.
Thanks in advance!
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AM1 K=(0.01,6) T=20000
           POLYETHYLENE, CLUSTER UNIT :  C6H12

         C    0.000000  0    0.000000  0    0.000000  0    0   0   0
         C    1.540714  1    0.000000  0    0.000000  0    1   0   0
         C    1.542585  1  113.532306  1    0.000000  0    2   1   0
         C    1.542988  1  113.373490  1  179.823613  1    3   2   1
         C    1.545151  1  113.447508  1  179.811764  1    4   3   2
         C    1.541777  1  113.859804  1 -179.862648  1    5   4   3
        XX    1.542344  1  108.897076  1 -179.732346  1    6   5   4
        XX    1.540749  1  108.360151  1 -178.950271  1    7   6   5
         H    1.114786  1   90.070026  1  126.747447  1    1   3   2
         H    1.114512  1   90.053136  1 -127.134856  1    1   3   2
         H    1.114687  1   90.032722  1  126.717889  1    2   4   3
         H    1.114748  1   89.975504  1 -127.034513  1    2   4   3
         H    1.114474  1   90.063308  1  126.681098  1    3   5   4
         H    1.114433  1   89.915262  1 -126.931090  1    3   5   4
         H    1.114308  1   90.028131  1  127.007845  1    4   6   5
         H    1.114434  1   90.189506  1 -126.759550  1    4   6   5
         H    1.114534  1   88.522263  1  127.041363  1    5   7   6
         H    1.114557  1   88.707407  1 -126.716355  1    5   7   6
         H    1.114734  1   90.638631  1  127.793055  1    6   8   7
         H    1.115150  1   91.747016  1 -126.187496  1    6   8   7
        Tv    7.746928  1    0.000000  0    0.000000  0    1   7   8
         0    0

****************************************
Xiaofeng Duan, Ph. D.
WL/MLBP, Bldg. 654
2941 P St. Ste. 1
Wright-Patterson AFB, OH 45433
(513)255-9164
[email-masked]
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