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

[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

[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

[Teodoro Laino]

Just a correction to my last message:

Matt is definitely correct!.. OT and ROKS work together ONLY if you add the flag ROTATION at the OT section.

Teo

[Matthias]

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