[CP2K:1273] ROKS error

[Teodoro Laino]

Dear Eileen,

ROSK          = restricted open Kohn-Sham calculation
LSD = UKS = unrestricted open Kohn-Sham calculation

Not all methods support all keywords. In your case you use OT, and OT  
and ROKS do not work together.
Yours is the option to go for LSD or to go for non-OT SCF.

Teo

On 5 Aug 2008, at 14:25, eileen wrote:

>
> Hello,
>
> I am running an ROKS energy calculation. but SCF wouldn't start. If I
> use LSD instead, things work well. I would really appreciate if
> someone can tell me what the error is. Thanks in advance!
>
> regards,
> eileen
>
>
> *******************************************
> &GLOBAL
>   PROJECT fremy
>   RUN_TYPE ENERGY_FORCE
>   PRINT_LEVEL LOW
>   WALLTIME 170000
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME POTENTIAL
>
>     CHARGE              -2
>     MULTIPLICITY        2
>     ROKS                T
> !    LSD                 T
>
>     &MGRID
>       CUTOFF 300
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-14
>       MAP_CONSISTENT
>       EXTRAPOLATION PS
>       EXTRAPOLATION_ORDER 3
>     &END QS
>     &SCF
>       MAX_SCF            20
>       MAX_DIIS           7
>       EPS_SCF            1.0E-7
>       SCF_GUESS          ATOMIC
> !      ROKS_SCHEME        HIGH-SPIN
>       &OUTER_SCF T
>          EPS_SCF 1.0E-7
>          MAX_SCF 10
>       &END OUTER_SCF
>       &OT T
>         PRECONDITIONER   FULL_ALL
>         MINIMIZER        DIIS
>         N_DIIS           7
>       &END OT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC 6 6 6
>       UNIT ANGSTROM
>     &END CELL
>     &COORD
>   N         3.5201534790        3.9046801346        3.5271460031
>   S         4.8100048245        4.1561286602        4.5550243329
>   S         2.3517747157        2.6915996739        4.2009958128
>   O         3.3566336024        4.5592412372        2.4415072247
>   O         5.2670664287        2.8144388838        4.9790854511
>   O         5.7689798403        5.0090382275        3.8307125698
>   O         4.3225419036        4.9203533400        5.6948704341
>   O         0.9896518884        3.1519074206        3.6844435404
>   O         2.3148046320        2.6280785797        5.6586976718
>   O         2.7913289531        1.4020589584        3.5542933369
>     &END COORD
>     &KIND H
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>     &KIND C
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>     &KIND N
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q5
>     &END KIND
>     &KIND S
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> **********************************
> the error message is:
>  ----------------------------------- OT
> --------------------------------------
>
>  ===== Routine Calling Stack =====
>
>             5 init_scf_loop
>             4 scf_env_do_scf
>             3 qs_energies
>             2 qs_forces
>             1 CP2K
>
> ********************************************************************** 
> *****
>  *** 13:44:28 ERRORL2 in qs_scf:init_scf_loop err=-300  condition
> FAILED ***
>  *** at line
> 1374                                                        ***
>
> ********************************************************************** 
> *****
>
>  ===== Routine Calling Stack =====
>
>             5 init_scf_loop
>             4 scf_env_do_scf
>             3 qs_energies
>             2 qs_forces
>             1 CP2K
>
>
>  ******************************************************
>  *** ERROR in qs_scf:init_scf_loop processor      0 ***
>  ******************************************************
>
>  *** condition FAILED at line 1374 ***
>
>
>  ===== Routine Calling Stack =====
>
>             5 init_scf_loop
>             4 scf_env_do_scf
>             3 qs_energies
>             2 qs_forces
>             1 CP2K
>
>  CP2K| Stopped by process
> number                                               0
>  CP2K| Abnormal program termination
>
>
>
>
> >