<div dir="ltr">Hi Juerg,<div><br></div><div>Just for reference, for future users, I want to confirm your solution works.</div><div><br></div><div>My mistake was putting the printing of the STRESS TENSOR in the MD section (associated with MOTION) and not in the DFTB part of the loop (associated with FORCE_EVAL).</div><div><br></div><div>Thanks a million!</div><div>Rafael<br><br>On Monday, May 12, 2014 3:08:54 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>this works for me, 
<br>
<br>&FORCE_EVAL
<br>...
<br>   &PRINT
<br>    &STRESS_TENSOR
<br>      FILENAME ./str
<br>      NDIGITS 6
<br>    &END STRESS_TENSOR
<br>  &END PRINT
<br>...
<br>&END
<br>
<br>If you omit the FILENAME, the stress tensor is printed in the output
<br>file.
<br>
<br>regards
<br>
<br>Juerg
<br>
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<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie                  FAX   <wbr>: ++41 44 635 6838
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<br>From: Rafael Soler-Crespo 
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="6du-CVY6Jt0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 05/09/2014 11:30PM
<br>Subject: [CP2K:5260] Stress tensor during single point calculation
<br>
<br>Hi all,
<br>
<br>I'm trying to output the stress tensor during a ENERGY_FORCE calculation. I know the stress tensor is being calculated because if I take off the flag STRESS_TENSOR DIAGONAL_NUMERICAL then the calculation converges after various SCF wavefunction optimizations, compared to when I have it off (convergence after the one SCF wavefunction optimization). I'm trying to print with:
<br>
<br> &PRINT
<br>  &STRESS
<br>    FILENAME __STD_OUT__
<br>    ADD_LAST NUMERIC
<br>   &EACH
<br>    JUST_ENERGY 1
<br>   &END EACH
<br>  &END STRESS
<br> &END PRINT
<br>
<br>But it won't work. Any suggestions???
<br>
<br>Thanks,
<br>Rafa  
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<br>
<br></blockquote></div></div>