[Pw_forum] problem with relax the internal atomic position of the structure

[Bramha Pandey]

Dear All developers and users,
I am doing the internal atomic relaxation for the LiInTe2 system in
chalcopyrite structure for which the input and output file are attach.
But after some bfgs step i am trapped by curvature waring which is given
below and convergence for relax calculation is not achieved.
BFGS step    total energy               Total force             Total SCF
correction
0        -374.72345946 Ry               0.018364                0.000017
1          -374.72379610 Ry               0.018282                0.000068
2          -374.72416504 Ry               0.018228               0.000028
3          -374.72471525 Ry               0.018103               0.000003
4          -374.72553352 Ry               0.017913               0.000008
5          -374.72674223 Ry               0.017588               0.000009
6          -374.72850260 Ry               0.016917                0.000024
7          -374.73096261 Ry               0.015303                0.000016
8          -374.73402036 Ry               0.011294                0.000035
9          -374.73616758 Ry               0.008236                0.000014
10         -374.73623686 Ry               0.008547                0.000016
WARNING: bfgs curvature condition failed, Theta= 0.828
11        -374.73632603 Ry                0.008812                0.000015
12        -374.73647700 Ry                0.009097                0.000004
13        -374.73671193 Ry                0.009485                0.000008
WARNING: bfgs curvature condition failed, Theta= 0.297
14       -374.73706371 Ry             0.010093                0.000013
WARNING: bfgs curvature condition failed, Theta= 0.299
15       -374.73759516 Ry          0.010993                 0.000021
WARNING: bfgs curvature condition failed, Theta= 0.282
16       -374.73841858 Ry          0.012322                 0.000046
WARNING: bfgs curvature condition failed, Theta= 0.243
 I shall be highly obliged to you for your any type of advice and comments.

-- 
Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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