[Pw_forum] problems on optimization

[Jun Dai]

Dear PWSCF users,
i found the forces acting on atoms in the output of the relax examples in
cvs-version(~/espresso4.0cvs/tests/relax2.out for example) go as follows:

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000000    0.00000000    0.01010485
     atom   2 type  1   force =     0.00000000    0.00000000   -0.00112292
     atom   3 type  1   force =     0.00000000    0.00000000    0.00257324
     atom   4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   5 type  1   force =     0.00000000    0.00000000   -0.00257324
     atom   6 type  1   force =     0.00000000    0.00000000    0.00112292
     atom   7 type  1   force =     0.00000000    0.00000000   -0.01010485

only forces on z-direction are there, i think maybe relax atoms in all directions
is more reasonable, is this situation a particular one or a common one?




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Best regards,
Jun Dai

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 J. Dai
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: jdai3 at mail.ustc.edu.cn
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