[CP2K:10057] TM functional

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

Hi

it seems that libxc returns NaN for certain combinations of
input values for rho, drho, tau.

I don't see if this is a problem of CP2K, at least it happens
also in the atom code where there are always consistent 
values of rho, drho, tau.

My best advice is to do an independent (from CP2K) test for this
functional in libxc.

regards

Juerg
--------------------------------------------------------------
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: Luca 
Sent by: cp... at googlegroups.com
Date: 03/02/2018 11:17AM
Subject: [CP2K:10057] TM functional

Dear All
I would like to perform calculations with the new TAO and MO (MGGA_X_TM)
functional, which is available in cp2k through the libxc-4.03 library.
I did several tests but I always get the following error:

KS energy is an abnormal value (NaN/Inf).
 
Could you please  help me? 

My input is :

 &FORCE_EVAL
  STRESS_TENSOR ANALYTICAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./POTENTIAL
    CHARGE  0
    &SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL
       &LIBXC
        FUNCTIONAL MGGA_X_TM
       &END LIBXC
       &LIBXC
        FUNCTIONAL MGGA_C_TPSS
       &END LIBXC
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
     ABC  5.0 5.0 5.0
    &END CELL
    &COORD
     H 0.0 0.0 0.0
     H 0.0 0.0 0.74
    &END
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT  TM
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  PREFERRED_FFT_LIBRARY FFTSG
  FFTW_PLAN_TYPE PATIENT
&END GLOBAL
                             

Thank you in advance.
Best Regards.
Luca 




  
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