[CP2K-user] Range separated functionals

[Andres Ortega]

Dear CP2K Users, 

I am trying to use a range-separated functional in cp2k in a periodic 
system along with ADMM

[image: Screenshot 2020-04-13 at 19.22.57.png]

   &AUXILIARY_DENSITY_MATRIX_METHOD

       ADMM_PURIFICATION_METHOD  NONE

       METHOD  BASIS_PROJECTION

     &END AUXILIARY_DENSITY_MATRIX_METHOD

   &XC

        &XC_FUNCTIONAL

        &PBE

        SCALE_X 0.0

        SCALE_C 1.0

        &END PBE

        &XWPBE

        SCALE_X -0.2

        SCALE_X0 0.0

        OMEGA 0.11

        &END XWPBE

        &END XC_FUNCTIONAL

        &HF

       &SCREENING

        EPS_SCHWARZ 1.0E-7

        SCREEN_ON_INITIAL_P FALSE

       &END SCREENING

       &INTERACTION_POTENTIAL

        POTENTIAL_TYPE MIX_CL_TRUNC

        OMEGA 0.11

        SCALE_COULOMB 0.2

        SCALE_LONGRANGE 0.8

        CUTOFF_RADIUS 4.0

        T_C_G_DATA t_c_g.dat

       &END INTERACTION_POTENTIAL

       &MEMORY

        MAX_MEMORY 12000

        EPS_STORAGE_SCALING 0.1

       &END MEMORY

       FRACTION 1.0

     &END HF

     &END XC


The simulation starts, I don't get any WARNING message. However, it fails 
before the SCF cycle like this 


 SCF WAVEFUNCTION OPTIMIZATION


  ----------------------------------- OT 
---------------------------------------

  Minimizer      : DIIS                : direct inversion

                                         in the iterative subspace

                                         using   7 DIIS vectors

                                         safer DIIS on

  Preconditioner : FULL_ALL            : diagonalization, state selective

  Precond_solver : DEFAULT

  stepsize       :    0.15000000                  energy_gap     :    
0.08000000

  eps_taylor     :   0.10000E-15                  max_taylor     :         
    4

  ----------------------------------- OT 
---------------------------------------


  Step     Update method      Time    Convergence         Total energy    
Change

  
------------------------------------------------------------------------------


 
*******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/                                                                  
    *

 *    |                                                                    
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                                    hfx_admm_utils.F:703 
*

 
*******************************************************************************



 ===== Routine Calling Stack =====


            8 hfx_admm_init

            7 qs_ks_build_kohn_sham_matrix

            6 rebuild_ks_matrix

            5 qs_ks_update_qs_env

            4 init_scf_loop

            3 scf_env_do_scf

            2 qs_energies

            1 CP2K 



I was wondering about what could be the reason for the ABORT? and If I am 
doing it completely wrong in this case?




best, 


Andre Ortega
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