<div>Dear CP2K users,</div><div><br></div><div>I am trying to monitor the stress tensor in my ab initio MD simulation in NPT ensemble using CP2K version 7.1. I wrote two print sections, one in FORCE_EVAL section (to print stress file) as<br></div><div>...<br></div><div><span style="color: green;"><font size="2"> &PRINT<br> &FORCES ON<br> FILENAME =forces<br> &END FORCES<br> &STRESS_TENSOR ON<br> FILENAME =stress<br> &END STRESS_TENSOR<br> &END PRINT<br> STRESS_TENSOR ANALYTICAL</font></span></div><div><font size="2"><br></font></div><div><font size="2">and another in PRINT of MOTION section (to get pressure file)<br></font></div><div><font size="2">...<br></font></div><div><span style="color: green;"><font size="2"> &STRESS<br> &EACH<br> MD 1<br> &END<br> FILENAME pressure<br> &END STRESS</font></span></div><div><br></div><div></div><div>After running the job , I got following output in the stress file:</div><div><font size="3"> <span style="color: green;"><font size="2">STRESS TENSOR [GPa]</font></span></font><br><font size="2"><span style="color: green;"> X Y Z<br> X 0.00106044 -0.00003023 -0.00393423<br> Y -0.00003023 0.01251158 0.00014630<br> Z -0.00393423 0.00014630 0.00717328<br> 1/3 Trace(stress tensor): 6.91510096E-03<br> Det(stress tensor) : -9.84767286E-08<br> EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR<br> -0.00086519 0.00909269 0.01251781<br><br> 0.89817098 -0.43935160 -0.01609565<br> -0.00277868 -0.04228259 0.99910183<br> 0.43963755 0.89731954 0.03919782<br> ==============================================================================<br> Stress Tensor Components (GPW/GAPW)<br> 1/3 Trace Determinant<br> Kinetic Energy Stress 1.22833622 0.02852337<br> Basis Overlap Stress 0.30458944 0.01186246<br> ES + XC Stress -1736.32537740 ****************<br> vdW correction (ff) Stress -0.00517761 -0.00000010<br> Local Pseudopotential/Core Stress -0.88167272 -0.56052030<br> Nonlocal Pseudopotential Stress 2.92262879 20.96427765<br> Exact Exchange Stress -0.00000000 -0.00000000<br> Sum of Parts Stress -1732.75667328 ****************<br> Total Stress 0.00785295 -0.00000014<br> ==============================================================================<br> STRESS TENSOR [GPa]<br> X Y Z<br> X -0.05130320 0.02112443 -0.15716038<br> Y 0.02112443 0.07439468 -0.03381687<br> Z -0.15716038 -0.03381687 0.04697689<br> 1/3 Trace(stress tensor): 2.33561233E-02<br> Det(stress tensor) : -1.75455374E-03</span></font></div><div></div><div><br></div><div>while in pressure file I got following output</div><div><font size="2"><span style="color: green;"> <br></span></font></div><div><font size="2"><span style="color: green;"># Step Time [fs] xx [bar] xy [bar] xz [bar] yx [bar] yy [bar] yz [bar] zx [bar] zy [bar] zz [bar]<br> 0 0.000 2291.7724124002 -7.8261381151 -11.6256055821 -7.8261381151 2225.2853884787 190.2135354318 -11.6256055821 190.2135354318 2617.3106021379<br> 1 0.500 1721.2682620818 206.1262199908 -1539.1469767016 206.1262199908 2804.1547381410 -143.2394364947 -1539.1469767016 -143.2394364947 2958.6420055205</span></font><br></div><div><br></div><div>Both files have values different units (GPa in stress file and bar in pressure file). After converting values to same unit (say bar) the xx stress value <span><span>10.60 bar (<span><span>0.00106044 GPa</span></span>) does not match with the value of 2291.77</span></span> bar in the pressure file. Can you please help me to understand this ? Am I doing something wrong in my input file. The print output of cell vectors from the MOTION section is following:</div><div><br></div><div><span style="color: green;"><font size="2"># Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az [Angstrom] Bx [Angstrom] By [Angstrom] Bz [Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom] Volume [Angstrom^3]<br> 0 0.000 16.9813194275 0.0000000000 0.0000000000 0.0009342941 17.1132431030 0.0000000000 -0.0392083935 0.0056124185 17.0369434357 4951.0285723949<br> 1 0.500 16.9878393880 -0.0026240361 0.0088682212 -0.0017097687 17.1090517191 0.0016270059 -0.0303270449 0.0072363688 17.0367331490 4951.6596469487</font></span></div><div><font size="2"><br></font></div><div><font size="2">Many thanks ,<br></font></div><div></div><div><font size="2">Abhishek</font><br></div><div><br></div><div><br></div><div><br></div>
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