<font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>Dear Nicholas,</div><div><br></div><div>your XC input looks fine to me, but I have a few remarks. The cutoffs of the truncated Coulomb potential and the long range erf functions are very short. We typically use cutoffs that are around 6 Angstrom, which ensures that results are close enough to a calculation with standard Coulomb potential. Unless you are restarting your calculation from a well converged GGA level calculation, I would refrain from using the SCREEN_ON_INITIAL_P keyword, as the ATOMIC_GUESS starting point might not be good enough for porper screening. Finally, if you are using a range spearated HF potentials, you might want to combine it with a range separated DFT exchange functional as well.</div><div><br></div><div>I assume you set up the ADMM section properly and made a sensible choice of primary and auxiliary basis sets. Without your full input file however, this is impossible to say whether there is an issue there.<br></div><div><br></div><div>Hope this helps. Best, <br></div><div>Augustin<br></div><br><div><font color="#990099"><a href="mailto:-----cp...@googlegroups.com" target="_blank" rel="noopener noreferrer">-----cp...@googlegroups.com</a> wrote: -----</font></div><div class="iNotesHistory" style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank" rel="noopener noreferrer">cp...@googlegroups.com</a>><br>From: "Nicholas Winner" <nwi...@berkeley.edu><br>Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank" rel="noopener noreferrer">cp...@googlegroups.com</a><br>Date: 10/28/2020 05:14PM<br>Subject: [CP2K:14133] MIX_CL_TRUNC + ADMM in cp2k development branch<br><br>Hello all,<div><br></div><div>I need to make use of range separated hybrid functionals for periodic systems, so I have pulled the latest development version of cp2k from github which adds this support to admm module (in hfx_admm_utils.F).</div><div><br></div><div>To the best of my knowledge, I have implemented it correctly, but the difference in final energy between PBE0 and MIX_CL_TRUNC is ~7 Ha, which seems rather large. When going from GGA -> PBE0 the energy difference <1 Ha. Obviously there should be some change when changing the interaction potential, but this has me considered.</div><div><br></div><div><b>GGA: </b> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -983.840366364871670 <b>PBE0</b> : ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -983.680119471562080</div><div><b>MIX_CL_TRUNC</b>: ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -974.290021294811368</div><div><br></div><div>Here is the XC section I am using to activate MIX_CL_TRUNC with ADMM. Can someone please sanity check and tell me if this is appropriate? </div><div><br></div><div><p> &XC</p>
<p> &XC_FUNCTIONAL PBE</p>
<p> &PBE</p>
<p> PARAMETRIZATION ORIG</p>
<p> SCALE_C 1</p>
<p> SCALE_X 0.665 # 1 - alpha - beta</p>
<p> &END PBE</p>
<p> &END XC_FUNCTIONAL</p>
<p> &HF</p>
<p> FRACTION 1</p>
<p> &SCREENING</p>
<p> EPS_SCHWARZ 1e-07</p>
<p> EPS_SCHWARZ_FORCES 1e-06</p>
<p> SCREEN_ON_INITIAL_P True</p>
<p> SCREEN_P_FORCES True</p>
<p> &END SCREENING</p>
<p> &INTERACTION_POTENTIAL</p>
<p> POTENTIAL_TYPE MIX_CL_TRUNC</p>
<p> CUTOFF_RADIUS 1.8</p>
<p> T_C_G_DATA t_c_g.dat</p>
<p> SCALE_LONGRANGE 0.085 # alpha</p>
<p> SCALE_COULOMB 0.25 # beta</p>
<p> OMEGA 0.94486</p>
<p> &END INTERACTION_POTENTIAL</p>
<p> &LOAD_BALANCE</p>
<p> RANDOMIZE True</p>
<p> &END LOAD_BALANCE</p>
<p> &MEMORY</p>
<p> EPS_STORAGE_SCALING 0.1</p>
<p> MAX_MEMORY 2000</p>
<p> &END MEMORY</p>
<p> &END HF</p>
<p> &END XC</p></div><div>Best,</div><div>Nicholas Winner</div>
<p></p>
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