ROKS error

[Matt W]

Hi,

only certain preconditioners work with ROKS, FULL_SINGLE is probably
the best available.  The ROTATION flag should also be turned on in &OT
I think.

Matt

On Aug 5, 1:25 pm, eileen <bilint... at gmail.com> 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