[CP2K-user] [CP2K:13908] TDDFT second derivatives

[hut... at chem.uzh.ch]

Hi
your &XC section works for me using the current trunk version.
I don't know if it's another part of your input or a recent fix
in the code that is responsible.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "andr... at epfl.ch" 
Sent by: cp... at googlegroups.com
Date: 09/16/2020 12:26PM
Subject: [CP2K:13908] TDDFT second derivatives

Dear CP2K Users, 
I was wondering if you could help me with something
i am using the CP2K 7.1 version , I am trying to do TDDFT calculations. 
however I get this error 
       *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                derivatives bigger than 2 not implemented             *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                            xc/xc_xpbe_hole_t_c_lr.F:198 *
               
 *******************************************************************************




However in my input i am not considering the PBE HOLE functional and I have included the derivatives.  I.was wondering if this is an issue of the version 7?


best.


Andres 
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL
         &PBE  T
           SCALE_X     7.5000000000000000E-01
           SCALE_C     1.0000000000000000E+00
         &END PBE
       &END XC_FUNCTIONAL
       &HF
         FRACTION     2.5000000000000000E-01
         &SCREENING
           EPS_SCHWARZ     9.9999999999999995E-07
           SCREEN_ON_INITIAL_P  F
         &END SCREENING
         &INTERACTION_POTENTIAL
           POTENTIAL_TYPE  TRUNCATED
           CUTOFF_RADIUS     6.0000000000000000E+00
           T_C_G_DATA t_c_g.dat
         &END INTERACTION_POTENTIAL
         &MEMORY
           EPS_STORAGE_SCALING     1.0000000000000001E-01
           MAX_MEMORY  120000
         &END MEMORY
       &END HF
       &XC_GRID
        XC_DERIV SPLINE2_SMOOTH      # this is needed for the 2nd derivatives of the XC functional
      &END XC_GRID
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     1.0000000000000005E+01
           TYPE  DFTD3(BJ)
           PARAMETER_FILE_NAME dftd3.dat
           REFERENCE_FUNCTIONAL PBE0
           D3BJ_SCALING 1.000   0.4145  1.2177  4.8593
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
                                             
     &END XC

  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f4452568-e0c0-436e-b4e1-9511e61b63b7n%40googlegroups.com.