<p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Dear CP2K users</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">I try to calculate core binding energies using GW calculations.</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">I am interested in the Cl2p line of a Cl- ion on the top of Mg*6H2O crystal: </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">I performed a first-principle MD, and due to the computational/ memory cost of the calculations, I extracted different snapshots (with the same number and type of atoms), geometrically optimized them in vacuum, and finally run a GW calculation for each of the optimized structure (in vacuum).</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Gw energies are calculated as follows, as stated in CP2K output.</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><i><span lang="EN-US" style="font-size: 10pt; font-family: Menlo;">The GW quasiparticle energies are calculated according to: </span></i><i><span lang="EN-US" style="font-size: 10pt; font-family: Menlo;"> </span></i></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><i><span lang="EN-US" style="font-size: 10pt; font-family: Menlo;"> E_GW = E_SCF + Sigc(E_GW) + Sigx - vxc </span></i></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><i><span lang="EN-US" style="font-size: 10pt; font-family: Menlo;"> Upper equation is solved selSnap-consistently for E_GW, see Eq. (12) in J. Phys. Chem. Lett. 9, 306 (2018), doi: 10.1021/acs.jpclett.7b02740</span></i><i><span lang="EN-US" style="font-size: 10pt;"></span></i></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Below I attach the energies for the Cl2p lines.</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">As you can see, while the E_SCF are consistent among all the frames, the other terms fluctuate a lot, especially the Sigc one, even if the structural configurations does not.</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">I attach the optimized configuration for Snap-0 and Snap-3, as well as my GW input file</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Two questions</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">1) Is there some problem with my input file (GW.inp)? Is it normal such large fluctuation? </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">2) I am using ZORA for relativistic correction. My poor understanding...relativistic spin orbit coupling should cause the splitting of the Cl2p lines into two peaks, the p3/2 and p1/2. Here it seems I cannot catch this, including the relative height of the p3/2 and p1/2 peaks. </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"><br /></span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Thank you very much for any help </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Best </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US">Ivan</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-size: 10pt;"> </span><span lang="EN-US" style="font-size: 10pt; font-family: Menlo;">E_SCF(eV) <span style="background-color: yellow;">Sigc(eV)</span> Sigx-vxc(eV) E_GW (eV)</span><span lang="EN-US" style="font-size: 10pt;"></span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-0</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.555 -9.713 -27.952 -236.221</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.543 -9.604 -27.964 -236.111</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.528 -9.575 -27.975 -236.078</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-1</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.328 -2.749 -27.957 -229.033</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.325 -2.436 -27.961 -228.723</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.308 -2.390 -27.973 -228.672</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-2</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.506 -11.389 -27.953 -237.849</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.490 -11.333 -27.966 -237.789</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.478 -11.315 -27.974 -237.767</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-3</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -199.061 35.331 -27.955 -191.685</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -199.051 35.225 -27.962 -191.788</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -199.041 36.046 -27.972 -190.967</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-4</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.972 34.837 -27.953 -192.088</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.961 34.781 -27.961 -192.142</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.946 35.416 -27.978 -191.508</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-5</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.245 -2.275 -27.957 -228.477</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.240 -2.418 -27.961 -228.619</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.224 -1.942 -27.974 -228.139</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-6</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -201.900 9.360 -27.655 -220.195</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -201.421 12.409 -28.088 -217.101</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -201.416 12.620 -28.090 -216.886</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-7</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.485 -11.304 -27.952 -237.740</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.473 -11.059 -27.964 -237.496</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.458 -11.135 -27.974 -237.568</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;">SNAP-8</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 28 ( occ ) -198.902 39.664 -27.955 -187.194</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 29 ( occ ) -198.894 39.768 -27.962 -187.089</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" style="font-family: "Times New Roman", serif;"> 30 ( occ ) -198.877 39.983 -27.975 -186.869</span></p><p style="margin: 0cm; font-size: medium; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US"> </span></p>
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