[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force

文沈 wshen02 at gmail.com
Tue Jul 28 23:37:55 CEST 2009


Dear all can anybody tell me why my relax calculation doesn't provide the
force output correctly?

As follows, in the output file, it gives the force and 0.000000000 or
*******.  I don't know why it doesn't give any correct force value.my input
file is in the attachment


  atom   1 type  3   force =     0.00000000    0.00000000**************
     atom   2 type  2   force =     0.00000000****************************
     atom   3 type  1   force =     0.00000000    0.00000000**************
     atom   4 type  1   force = ******************************************
     atom   5 type  1   force = **************    0.00000000**************
     atom   6 type  1   force =     0.00000000****************************
     atom   7 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   8 type  1   force = ****************************    0.00000000
     atom   9 type  1   force =     0.00000000****************************
     atom  10 type  1   force = **************    0.00000000**************
     atom  11 type  1   force = ******************************************
     atom  12 type  1   force =     0.00000000    0.00000000**************
     atom  13 type  2   force =     0.00000000****************************
     atom  14 type  3   force =     0.00000000    0.00000000**************
     atom  15 type  2   force =     0.00000000****************************
     atom  16 type  2   force =     0.00000000****************************
     atom  17 type  2   force =     0.00000000****************************
     atom  18 type  1   force =     0.00000000    0.00000000**************
     atom  19 type  1   force =     0.00000000    0.00000000**************
     atom  20 type  1   force =     0.00000000    0.00000000**************
     atom  21 type  1   force = ******************************************
     atom  22 type  1   force = ******************************************
     atom  23 type  1   force = ******************************************
     atom  24 type  1   force = **************    0.00000000**************
     atom  25 type  1   force = **************    0.00000000**************
     atom  26 type  1   force = **************    0.00000000**************
     atom  27 type  1   force =     0.00000000****************************
     atom  28 type  1   force =     0.00000000****************************
     atom  29 type  1   force =     0.00000000****************************
     atom  30 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  31 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  32 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  33 type  1   force = ******************************************
     atom  34 type  1   force = ****************************    0.00000000
     atom  35 type  1   force = ****************************    0.00000000
     atom  36 type  1   force =     0.00000000****************************
     atom  37 type  1   force =     0.00000000****************************
     atom  38 type  1   force =     0.00000000****************************
     atom  39 type  1   force = **************    0.00000000**************
     atom  40 type  1   force = **************    0.00000000**************
     atom  41 type  1   force = **************    0.00000000**************
     atom  42 type  1   force = ******************************************
     atom  43 type  1   force = ******************************************
     atom  44 type  1   force = ******************************************
     atom  45 type  1   force =     0.00000000    0.00000000**************
     atom  46 type  1   force =     0.00000000    0.00000000**************
     atom  47 type  1   force =     0.00000000    0.00000000**************
     atom  48 type  2   force =     0.00000000****************************
     atom  49 type  2   force =     0.00000000****************************
     atom  50 type  2   force =     0.00000000****************************
     Total force =          NAN     Total SCF correction =     0.000703
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