ROKS error

Matthias matthia... at psi.ch
Tue Aug 5 15:18:56 CEST 2008


Dear Eileen,

there are two different ROKS schemes implemented in CP2K: one is only
working with diagonalization (like in GAMESS and other QC codes) and
the other one is only working with orbital transformations (OT). If
ROKS is requested, then the ROKS scheme is selected due to the
requested solver, ie. diagonalization or OT. The ROKS_* keywords in
the SCF section affect only the ROKS diag. scheme. The default HIGH-
SPIN for ROKS_SCHEME should  work, GENERAL is experimental. For the OT
ROKS scheme the ROTATION flag in the OT section should be turned on as
already suggested by Matt.

Matthias

On Aug 5, 2:25 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


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