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