<div dir="ltr"><div>Hello,</div><div><br></div><div>I ran the calculation for the inputs in tests/sirius/regtest-1 on CP2K 7.1 compiled on cygwin-windows.</div><div><br></div><p>The calculated TOTAL FORCE_EVAL (SIRIUS) (a.u.) energies are:</p><p>Au.inp                   -147.225566683551477<br>Au_GTH.inp                -29.965476981235806<br>Fe.inp                     -255.50112255963529<br>He-full-potential.inp     -2.768224634748751<br>SrVO.inp                   -148.497664884579279<br>LiF.inp                    -31.577529079294237</p><div><br>Otherwise the values shown in TEST_FILES are:<br>Au.inp                                      -147.22556668<br>Fe.inp                                      -253.63735188<br>He-full-potential.inp                       -2.8347354724<br>SrVO.inp                                    -156.37672956<br>LiF.inp                                      -36.65852944</div><div><br></div><div>The values between my own calculations and TEST_FILES are reasonably the same, except for Au_GTH.inp.<br>The energy of Au_GTH.inp is very different from the energy of Au.inp.<br>Is this a problem? How could be explained?</div><div>Thank you!</div><div><br></div><div>Aoyama Iwao<br></div></div>