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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Sep 16 13:18:35 UTC 2020


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

  
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