[CP2K:4954] non-local vdW and stress_tensor

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

Hi

thank you for pointing out this problem. I updated the 
code to take care of this (trunk version only).

regards

Juerg
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: Wei 
Sent by: cp... at googlegroups.com
Date: 02/18/2014 06:32PM
Subject: [CP2K:4954] non-local vdW and stress_tensor

                    Dear developers,
     
     we are interested in the non-local vdW functional (e.g. vdW-DF2),     and we can run the testing input files without problem.     /tests/QS/regtest-dft-vdw-corr/argon*.inp
     
     However, the code (yesterday's SVN) always crashes after 1 or 2     GEO_OPT/MD steps, if stress_tensor is calculated AND orbital     transformation (OT) technique is used. Note, for a SCF calculation,     there is no problem; also GEO_OPT/MD can run well if either     STRESS_TENSOR or OT is NOT turned on. Since we would like to apply     it for very large system, OT is important. Therefore, we are     wondering if the stress_tensor is calculated accurately with     non-local vdW functional at a fixed nuclear configuration (with OT).     Of course it will be great if this issue with GEO_OPT/MD can be     solved. 
     
     Thanks a lot in advance for your help!
     
     The error and input file is provided at the bottom of this mail. 
     
     Best Regards,
     
     Wei
     
     Error :
     
       ----------------------------------- OT     ---------------------------------------
     
       Step     Update method      Time    Convergence         Total     energy    Change
       ------------------------------------------------------------------------------
          1 OT CG       0.15E+00    1.0     0.00011163           -85.0324161489 -8.50E+01
     
  ****************************************************************************
      *** 17:45:22 ERRORL2 in     qs_dispersion_nonloc:calculate_dispersion_nonloc ***
      *** processor 0  :: err=-300 condition FAILED at line     221                ***
  ****************************************************************************
     
     
      ===== Routine Calling Stack =====
     
                12 calculate_dispersion_nonloc
                11 qs_vxc_create
                10 qs_ks_build_kohn_sham_matrix
                 9 qs_ks_update_qs_env
                 8 scf_env_do_scf_inner_loop
                 7 scf_env_do_scf
                 6 qs_energies_scf
                 5 qs_forces
                 4 cp_eval_at
                 3 geoopt_bfgs
                 2 cp_geo_opt
                 1 CP2K
      CP2K| condition FAILED at line 221
      CP2K| Abnormal program termination, stopped by process number 0
 --------------------------------------------------------------------------
     
     Input.  few modifications on argon05.inp
     
     &GLOBAL
       PROJECT argon
       RUN_TYPE GEO_OPT
       PRINT_LEVEL LOW
     &END GLOBAL
     &FORCE_EVAL
       METHOD QS
       STRESS_TENSOR ANALYTICAL
       &DFT
         BASIS_SET_FILE_NAME ../BASIS_MOLOPT
         POTENTIAL_FILE_NAME ../POTENTIAL
         &MGRID
           CUTOFF 200
         &END MGRID
         &QS
           METHOD GPW
         &END QS
         &SCF
           SCF_GUESS ATOMIC
           MAX_SCF 10
           EPS_SCF 1.0e-4
           &OT ON
             &END OT
         &END SCF
         &XC
           &XC_FUNCTIONAL
             &PBE
               PARAMETRIZATION revPBE
               SCALE_C 0.0
             &END PBE
             &VWN
             &END VWN
           &END XC_FUNCTIONAL
           &vdW_POTENTIAL
              DISPERSION_FUNCTIONAL NON_LOCAL
              &NON_LOCAL
                TYPE DRSLL
                VERBOSE_OUTPUT
                KERNEL_FILE_NAME ../vdW_kernel_table.dat
                CUTOFF  80
              &END NON_LOCAL
           &END vdW_POTENTIAL
         &END XC
       &END DFT
       &SUBSYS
         &CELL
           ABC 5.3 5.3 5.3
           ALPHA_BETA_GAMMA 90 90 90
         &END CELL
         &COORD
           SCALED .TRUE.
           Ar 0.1 0.0 0.0
           Ar 0.5 0.5 0.0
           Ar 0.5 0.0 0.5
           Ar 0.0 0.5 0.5
         &END COORD
         &KIND Ar
           BASIS_SET DZVP-MOLOPT-SR-GTH-q8
           POTENTIAL GTH-PADE-q8
         &END
       &END SUBSYS
     &END FORCE_EVAL
     &MOTION
       &GEO_OPT
         MAX_ITER 2
       &END GEO_OPT
     &END MOTION
     
     
     
     
      
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