xc funtional - TFW
joanyi Chen
jny... at gmail.com
Wed Nov 16 07:05:15 UTC 2011
Dear cp2k users,
I'm trying to calculate single point energy on cp2k. According to
[CP2K:2693], I encoutered almost the same issue. I was asked to add
LSD under DFT, because of the odd number of electrons. Then, I added
LSD, ran the script below, except the xc funtional part. I chose TF as
the funtional. It works. After that, I change the xc funtional to TFW,
the error comes along...
Here is my input file
&GLOBAL
PROJECT CCH
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ~/cp2k/tests/QS/ALL_BASIS_SETS
POTENTIAL_FILE_NAME ~/cp2k/tests/QS/POTENTIAL
CHARGE 0
MULTIPLICITY 2
LSD
&QS
EPS_DEFAULT 1.0E-8
&END QS
&SCF
EPS_DIIS 1.0E-14
EPS_SCF 1.0E-8
MAX_SCF 100
SCF_GUESS ATOMIC
&OUTER_SCF T
&END OUTER_SCF
&OT T
ALGORITHM IRAC
&END OT
&END SCF
&XC
&XC_FUNCTIONAL
&TFW T
&END TFW
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 4.0 4.0
&END CELL
&COORD
C 0.00000000 0.00000000 -0.47096960
C 0.00000000 0.00000000 0.73273419
H 0.00000000 0.00000000 -1.53442998
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
and the error.
************************************************************************
*** 14:21:29 ERRORL2 in xc_rho_set_types:xc_rho_set_get processor 0
***
*** err=-300 condition FAILED at line 434
***
************************************************************************
===== Routine Calling Stack =====
11 tfw_lsd_eval
10 xc_functional_eval
9 xc_rho_set_and_dset_create
8 xc_vxc_pw_create
7 qs_vxc_create
6 qs_ks_build_kohn_sham_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies_scf
1 CP2K
CP2K| condition FAILED at line 434
CP2K| Abnormal program termination, stopped by process number 0
Any hint or suggestion will be helpful.
Thank you!
Joan
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