[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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