Dear Users and Developlers,<br><br>Recently I want to calculate a series of slightly modified structures, so I made the first session and use structgen to generate the first structure. After the first structure was got, I copied and saved it for futher use. The calculation for this time is totally fine.<br>
<br>However, when later I created a new session then pasted and renamed the previously saved file with a slight modification of one atom position, during initialization, it failed at x lstart as:<br><br><pre> SELECT XCPOT:<br>
recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 11: GGA (Wu-Cohen 2006)<br> SELECT ENERGY to separate core and valence states:<br> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br>
ERROR IN OPENING UNIT: 5<br> FILENAME: <br> s_002.inst <br> STATUS: old FORM:formatted <br>OPEN FAILED<br><br>0.000u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w</pre>
Could you please help me with this? Because I really don't want to use structgen to create the structure every time. Thanks a lot!<br clear="all"><br>Sincerely,<br>Bo<br>