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Dear developers,<br>
<br>
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<br>
<br>
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. <br>
<br>
Thanks a lot in advance for your help!<br>
<br>
The error and input file is provided at the bottom of this mail. <br>
<br>
Best Regards,<br>
<br>
Wei<br>
<br>
Error :<br>
<br>
----------------------------------- OT
---------------------------------------<br>
<br>
Step Update method Time Convergence Total
energy Change<br>
------------------------------------------------------------------------------<br>
1 OT CG 0.15E+00 1.0 0.00011163
-85.0324161489 -8.50E+01<br>
<br>
****************************************************************************<br>
*** 17:45:22 ERRORL2 in
qs_dispersion_nonloc:calculate_dispersion_nonloc ***<br>
*** processor 0 :: err=-300 condition FAILED at line
221 ***<br>
****************************************************************************<br>
<br>
<br>
===== Routine Calling Stack =====<br>
<br>
12 calculate_dispersion_nonloc<br>
11 qs_vxc_create<br>
10 qs_ks_build_kohn_sham_matrix<br>
9 qs_ks_update_qs_env<br>
8 scf_env_do_scf_inner_loop<br>
7 scf_env_do_scf<br>
6 qs_energies_scf<br>
5 qs_forces<br>
4 cp_eval_at<br>
3 geoopt_bfgs<br>
2 cp_geo_opt<br>
1 CP2K<br>
CP2K| condition FAILED at line 221<br>
CP2K| Abnormal program termination, stopped by process number 0<br>
--------------------------------------------------------------------------<br>
<br>
Input. few modifications on argon05.inp<br>
<br>
&GLOBAL<br>
PROJECT argon<br>
RUN_TYPE GEO_OPT<br>
PRINT_LEVEL LOW<br>
&END GLOBAL<br>
&FORCE_EVAL<br>
METHOD QS<br>
<font color="#ff0000"> STRESS_TENSOR ANALYTICAL</font><br>
&DFT<br>
BASIS_SET_FILE_NAME ../BASIS_MOLOPT<br>
POTENTIAL_FILE_NAME ../POTENTIAL<br>
&MGRID<br>
CUTOFF 200<br>
&END MGRID<br>
&QS<br>
METHOD GPW<br>
&END QS<br>
&SCF<br>
SCF_GUESS ATOMIC<br>
MAX_SCF 10<br>
EPS_SCF 1.0e-4<br>
<font color="#ff0000"> &OT ON<br>
&END OT</font><br>
&END SCF<br>
&XC<br>
&XC_FUNCTIONAL<br>
&PBE<br>
PARAMETRIZATION revPBE<br>
SCALE_C 0.0<br>
&END PBE<br>
&VWN<br>
&END VWN<br>
&END XC_FUNCTIONAL<br>
&vdW_POTENTIAL<br>
DISPERSION_FUNCTIONAL NON_LOCAL<br>
&NON_LOCAL<br>
TYPE DRSLL<br>
VERBOSE_OUTPUT<br>
KERNEL_FILE_NAME ../vdW_kernel_table.dat<br>
CUTOFF 80<br>
&END NON_LOCAL<br>
&END vdW_POTENTIAL<br>
&END XC<br>
&END DFT<br>
&SUBSYS<br>
&CELL<br>
ABC 5.3 5.3 5.3<br>
ALPHA_BETA_GAMMA 90 90 90<br>
&END CELL<br>
&COORD<br>
SCALED .TRUE.<br>
Ar 0.1 0.0 0.0<br>
Ar 0.5 0.5 0.0<br>
Ar 0.5 0.0 0.5<br>
Ar 0.0 0.5 0.5<br>
&END COORD<br>
&KIND Ar<br>
BASIS_SET DZVP-MOLOPT-SR-GTH-q8<br>
POTENTIAL GTH-PADE-q8<br>
&END<br>
&END SUBSYS<br>
&END FORCE_EVAL<br>
&MOTION<br>
&GEO_OPT<br>
MAX_ITER 2<br>
&END GEO_OPT<br>
&END MOTION<br>
<br>
<br>
<br>
<br>
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