<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><div>Dear users</div><div><br></div>I tried to vc-relax the CsSnCl3 monoclinic structure using GGA PBE pseudo potential, and I got an error of about 8.5% in the b-axis.<div><span style="font-family: Gulim, 굴림, sans-serif; font-size: 14px;">If I use the grimme-D3 method, the error will be reduced to 2~3%. Is it possible to get an error of 8.5% with GGA PBE error alone?</span></div><div>Moreover, I understand that CsSnCl3 is not a strong van der Waals material.</div><div><br><div>Calculated lattice parameters<br><div><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";">a=5.824, b=8.062, c=17.268, </span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";">β</span><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";">=108.123</span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";">°</span></div><div><span style="font-size: 13.3333px; text-align: center;"><br></span></div><div><span style="font-size: 13.3333px; text-align: center;">Experimental lattice parameters</span></div><div><span style="font-family: "맑은 고딕"; font-size: 10pt; text-align: center;">a=5.748,
b=7.425, c=16.790,</span><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";"> </span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";">β</span><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";">=106.787</span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";">°</span></div><div><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";"><br></span></div><div><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";">Calculated lattice parameters </span><span style="font-family: "맑은 고딕"; font-size: 13.3333px; text-align: center;">with D3(BJ)</span></div><div><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";">a=5.701, b=7.608, c=16.631, </span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";">β</span><span style="text-align: center; font-size: 10pt; font-family: "맑은 고딕";">=107.49</span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";">°</span></div></div></div><div><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";"><br></span></div><div><span style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">Sincerely,</span><br><span style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">Gimyung Park</span><br><span style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">Yonsei University</span><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";"><br></span></div><div><span style="text-align: center; font-size: 10pt; font-family: "Cambria Math";"><br></span></div></div></body></html><table style='display:none'><tr><td><img src="https://mail.naver.com/readReceipt/notify/?img=3Q%2BR1XImW4RvF4EZaxmsMqJSFrF0axU9Mov9pAulFqv%2FMqMXKqbmFoFgMX%2B0MogwFLl5Wx%2Fs%2BBF0bNFgWz0q%2BHK5bBkCWN39WL90bXIZpBFqWZlTb4b%3D.gif" border="0"/></td></tr></table>