[CP2K:4204] SCF Convergence
Sandeep Kumar Reddy
kuma... at gmail.com
Thu Nov 22 03:29:24 UTC 2012
Hi,
include OUTER SCF loop in SCF section..
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-7
MAX_SCF 50
# MIXING 0.3
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 500
&END
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
&END
&END SCF
This will change pre-conditioner frequently so that scf convergence is
faster. If above option didn't work, try include these lines in DFT--XC
section.
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NN50
&END XC_GRID
And re-run the job.
-Sandeep
On Thu, Nov 22, 2012 at 4:05 AM, SeokYun <kimse... at gmail.com> wrote:
> Dear CP2K users,
>
> I am running my job and I have this SCF convergence problem.
>
> There is no SCF convergence issue initially, but usually after 50 steps,
> there is a convergence problem.
>
> Rather than approaching EPS_SCF, the values are either staying constant or
> increasing.
>
> 65 OT DIIS 0.15E+00 4.5 0.00002065 -131.7084955753
> -4.55E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
> Total charge density g-space grids: -0.0000005626
>
> 66 OT DIIS 0.15E+00 4.2 0.00002066 -131.7085001385
> -4.56E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
> Total charge density g-space grids: -0.0000005626
>
> 67 OT SD 0.15E+00 4.0 0.00002064 -131.7085030685
> -2.93E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
> Total charge density g-space grids: -0.0000005626
>
> 68 OT SD 0.15E+00 4.2 0.00002064 -131.7085041649
> -1.10E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
> Total charge density g-space grids: -0.0000005626
>
> 69 OT SD 0.15E+00 4.1 0.00002064 -131.7085052613
> -1.10E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
> Total charge density g-space grids: -0.0000005626
>
> 70 OT SD 0.15E+00 4.4 0.00002065 -131.7085063577
> -1.10E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
> Total charge density g-space grids: -0.0000005626
>
> 71 OT SD 0.15E+00 4.3 0.00002065 -131.7085074543
> -1.10E-06
>
> Trace(PS): 100.0000000000
> Electronic density on regular grids: -100.0000006853
> -0.0000006853
> Core density on regular grids: 100.0000001227
> 0.0000001227
> Total charge density on r-space grids: -0.0000005626
>
> Also here is my input file:
>
> &GLOBAL
>
> PROJECT C20H14O
>
> PRINT_LEVEL MEDIUM
>
> RUN_TYPE GEO_OPT
>
> &END GLOBAL
>
> &MOTION
>
> &GEO_OPT
>
> MINIMIZER CG
>
> MAX_ITER 200
>
> MAX_FORCE 5.0E-3
>
> &END GEO_OPT
>
> &END MOTION
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
> &DFT
>
> BASIS_SET_FILE_NAME ./BASIS_SET
>
> POTENTIAL_FILE_NAME ./POTENTIAL
>
> &MGRID
>
> CUTOFF 300
>
> &END MGRID
>
> &QS
>
> EPS_DEFAULT 1.0E-10
>
> &END QS
>
> &SCF
>
> EPS_SCF 1.0E-6
>
> MAX_SCF 100
>
> SCF_GUESS RESTART
>
> &OT
>
> MINIMIZER DIIS
>
> &END OT
>
> &END SCF
>
> &XC
>
> &XC_FUNCTIONAL Pade
>
> &END XC_FUNCTIONAL
>
> &END XC
>
> &END DFT
>
> &SUBSYS
>
> &CELL
>
> ABC 40.000 40.000 40.000
>
> &END CELL
>
> &COORD
>
> C 15.02103029 21.43572257 20.18000314
>
> C 12.13797029 19.86029257 20.10217314
>
> C 9.387700286 21.39858257 20.17763314
>
> H 12.31361029 18.71215257 20.04348314
>
> C 9.392820286 24.70136257 20.34288314
>
> H 8.494900286 20.88161257 20.15168314
>
> C 12.16548029 26.11910257 20.41407314
>
> H 8.512790286 25.23974257 20.36974314
>
> C 14.93316029 24.32580257 20.32459314
>
> C 17.27508029 19.49524257 20.06628314
>
> H 15.45990029 24.76075257 20.34681314
>
> C 18.34824029 16.68641257 19.89707314
>
> C 22.15934029 16.83150257 19.89931314
>
> C 22.84514029 19.70026257 20.05987314
>
> O 20.12023029 21.82217257 20.06602314
>
> C 17.05926029 14.17188257 19.77462314
>
> C 22.56556029 11.35336257 19.61229314
>
> C 18.37166029 11.22565257 19.61264314
>
> C 23.67063029 14.35575257 19.78200314
>
> H 12.11085029 26.74907257 20.92021314
>
> H 16.27474029 14.03204257 19.82687314
>
> H 24.60208029 14.24160257 19.67745314
>
> H 22.92407029 10.57705257 19.51190314
>
> C 24.88894029 21.35826257 19.98780314
>
> C 24.78771029 24.12058257 19.80812314
>
> C 27.56932029 19.53722257 20.15068314
>
> C 30.06265029 21.06305257 20.09477314
>
> C 30.04334029 23.99254257 19.90571314
>
> C 27.61230029 25.90008257 19.74150314
>
> H 27.60669029 26.98852257 19.67128314
>
> H 30.96030029 24.58552257 19.88310314
>
> H 30.90325029 20.48235257 20.14647314
>
> H 27.66110029 18.53225257 20.21699314
>
> H 23.86707029 24.53232257 19.76595314
>
> H 17.89108029 10.23014257 19.46794314
>
> &END COORD
>
> &KIND H
>
> BASIS_SET DZVP-GTH-PADE
>
> POTENTIAL GTH-PADE-q1
>
> &END KIND
>
> &KIND C
>
> BASIS_SET DZVP-GTH-PADE
>
> POTENTIAL GTH-PADE-q4
>
> &END KIND
>
> &KIND O
>
> BASIS_SET DZVP-GTH-PADE
>
> POTENTIAL GTH-PADE-q6
>
> &END KIND
>
> &END SUBSYS
>
> &END FORCE_EVAL
>
>
> I think my input file is correct so I'm not so sure what the problem might
> be.
>
> Can anyone give me an advice as to what the problem might be?
>
> Thank you. I really appreciate it.
>
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