[CP2K-user] MIX_CL_TRUNC + ADMM in cp2k development branch

Nicholas Winner nwi... at berkeley.edu
Wed Oct 28 16:14:14 UTC 2020

Hello all,

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).

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.

*GGA: * ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             
-983.840366364871670 *PBE0* : ENERGY| Total FORCE_EVAL ( QS ) energy 
(a.u.):             -983.680119471562080
*MIX_CL_TRUNC*: ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:    

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? 


                        &XC_FUNCTIONAL PBE


                                        PARAMETRIZATION ORIG

                                        SCALE_C 1

                                        SCALE_X 0.665 # 1 - alpha - beta

                                &END PBE

                        &END XC_FUNCTIONAL


                                FRACTION 1


                                        EPS_SCHWARZ 1e-07

                                        EPS_SCHWARZ_FORCES 1e-06

                                        SCREEN_ON_INITIAL_P True

                                        SCREEN_P_FORCES True

                                &END SCREENING


                                        POTENTIAL_TYPE MIX_CL_TRUNC

                                        CUTOFF_RADIUS 1.8

                                        T_C_G_DATA t_c_g.dat

                                        SCALE_LONGRANGE 0.085 # alpha

                                        SCALE_COULOMB 0.25 # beta

                                        OMEGA 0.94486

                                &END INTERACTION_POTENTIAL


                                        RANDOMIZE True

                                &END LOAD_BALANCE


                                        EPS_STORAGE_SCALING 0.1

                                        MAX_MEMORY 2000

                                &END MEMORY

                        &END HF

                &END XC
Nicholas Winner
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201028/ac91c8a4/attachment.htm>

More information about the CP2K-user mailing list