ROKS error

[eileen]

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