SCCS Continuum solvation model
Satish Kumar
satis... at gmail.com
Sat Mar 14 22:02:42 UTC 2015
Thank you Matthias, I now use the method and FATTEBERT-GYGI works but even
for just a water molecule in a cell, the calculation runs forever and does
not converge. I first restarted calculation from wavefunction of gas phase
calculation, then tried all the tags with the default values in SCCS
section. Finally I increased EPS_SCF within SCCS to 1.0E-04 thinking it may
improve convergence. But none of them helped. I am attaching the result of
grep-ing "OT CG" from the output file. Till EPS_SCF reaches 1.0E-04, the
convergence is fine but I think when the SCCS loop begins (I don't actually
find any explicit mention with "Print medium" about when SCF loops
corresponding to SCCS begins), the convergence is very oscillating. Is
there anything I can do to improve convergence with SCCS.
grep "OT CG" output:
OT CG 0.64E-01 1.2 0.38492654 -16.5223537330 -1.65E+01
4 OT CG 0.47E-01 1.4 0.33467993 -16.8712267043
-3.49E-01
7 OT CG 0.37E-01 1.4 0.18362126 -17.1265030091
-2.55E-01
10 OT CG 0.31E-01 1.4 0.06956912 -17.1886589747
-6.22E-02
13 OT CG 0.74E-01 1.3 0.04840266 -17.2094960351
-2.08E-02
16 OT CG 0.72E-01 1.4 0.01997461 -17.2194004920
-9.90E-03
19 OT CG 0.40E-01 1.4 0.01155289 -17.2203057880
-9.05E-04
22 OT CG 0.87E-01 1.4 0.00522995 -17.2209729877
-6.67E-04
25 OT CG 0.61E-01 1.4 0.00301797 -17.2210686037
-9.56E-05
28 OT CG 0.51E-01 1.4 0.00192432 -17.2210954837
-2.69E-05
31 OT CG 0.58E-01 1.4 0.00085921 -17.2211078888
-1.24E-05
34 OT CG 0.72E-01 1.5 0.00045713 -17.2211109595
-3.07E-06 #I think beyond this SCCS starts
37 OT CG 0.12E+00 10.5 0.03513936 -16.9374989979
2.84E-01
40 OT CG 0.19E+00 12.8 0.53438787 -13.0284958890
3.91E+00
43 OT CG 0.15E+00 12.6 0.18217280 -16.4652852134
-3.44E+00
46 OT CG 0.71E-01 11.4 0.07232781 -16.6107052961
-1.45E-01
49 OT CG 0.67E-01 11.0 0.02449012 -16.6312618955
-2.06E-02
52 OT CG 0.11E+00 9.7 0.00857426 -16.6349458760
-3.68E-03
55 OT CG 0.48E+00 9.4 0.01771721 -16.6370477486
-2.10E-03
58 OT CG 0.12E+01 11.8 0.06495594 -16.6625230341
-2.55E-02
61 OT CG 0.10E-01 13.1 0.05789947 -16.6669359830
-4.41E-03
64 OT CG 0.45E-01 11.0 0.03152062 -16.6795843687
-1.26E-02
67 OT CG 0.12E+00 9.9 0.01221376 -16.6858425676
-6.26E-03
70 OT CG 0.17E+00 9.6 0.01215730 -16.6872572020
-1.41E-03
73 OT CG 0.53E+00 11.9 0.03221792 -16.6915824133
-4.33E-03
76 OT CG 0.16E+00 10.5 0.04503294 -16.7005483657
-8.97E-03
79 OT CG 0.65E+00 15.5 0.19838443 -16.6988538474
1.69E-03
82 OT CG 0.10E+01 13.5 0.69320124 -11.0634009652
5.64E+00
85 OT CG 0.78E+00 34.4 0.57682957 -11.1232371185
-5.98E-02
88 OT CG 0.53E+00 34.2 0.66048561 -10.3342895296
7.89E-01
91 OT CG 0.34E+00 12.4 0.41865566 -15.7784514964
-5.44E+00
94 OT CG 0.10E+00 34.0 0.29143613 -13.0784219668
2.70E+00
97 OT CG 0.88E-01 12.5 0.24158684 -16.5534274750
-3.48E+00
100 OT CG 0.47E-01 12.2 0.05092026 -16.7441647536
-1.91E-01
1 OT CG 0.64E-01 21.9 0.28419623 -16.7524473550
-8.28E-03
4 OT CG 0.58E-01 10.5 0.18454413 -17.0578460723
-3.05E-01
7 OT CG 0.18E-01 9.4 0.14071768 -17.1058023331
-4.80E-02
10 OT CG 0.11E-01 10.0 0.11841442 -17.1118483343
-6.05E-03
13 OT CG 0.89E-04 9.3 0.11828280 -17.1118213718
2.70E-05
16 OT CG 0.14E-03 7.1 0.11807277 -17.1117763182
4.51E-05
19 OT CG 0.11E-05 6.7 0.11807112 -17.1117758246
4.94E-07
22 OT CG 0.18E-05 4.9 0.11806842 -17.1117753439
4.81E-07
25 OT CG 0.29E-05 5.6 0.11806413 -17.1117743931
9.51E-07
28 OT CG 0.47E-05 5.6 0.11805727 -17.1117728613
1.53E-06
31 OT CG 0.75E-05 6.9 0.11804630 -17.1117704080
2.45E-06
34 OT CG 0.12E-04 5.8 0.11802874 -17.1117665058
3.90E-06
37 OT CG 0.19E-04 6.3 0.11800066 -17.1117602075
6.30E-06
40 OT CG 0.31E-04 6.5 0.11795573 -17.1117500820
1.01E-05
43 OT CG 0.49E-04 6.5 0.11788392 -17.1117336756
1.64E-05
46 OT CG 0.78E-04 6.8 0.11776915 -17.1117069099
2.68E-05
After 92 optimization steps:
-------- Informations at step = 92 ------------
Optimization Method = BFGS
Total Energy = -17.2378273186
Real energy change = -0.0000433883
Predicted change in energy = -0.0000203875
Scaling factor = 0.7336561632
Step size = 0.0195987283
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 179.174
Convergence check :
Max. step size = 0.0195987283
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0103012527
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0043764738
Conv. limit for gradients = 0.0009725000
Conv. for gradients = NO
RMS gradient = 0.0023573863
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Input file:
&GLOBAL
PROJECT_NAME 4x4
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 200
MAX_FORCE 9.7249999999999995E-04
STEP_START_VAL 90
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ./GTH_BASIS_SETS_5-12-10
POTENTIAL_FILE_NAME ./GTH_POTENTIALS_5-12-10
WFN_RESTART_FILE_NAME x.wfn
&SCF
MAX_SCF 100
EPS_SCF 1.0000000000000001E-05
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
LINESEARCH 3PNT
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF T
EPS_SCF 1.0000000000000001E-05
MAX_SCF 20
&END OUTER_SCF
&END SCF
&QS
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&MGRID
NGRIDS 5
CUTOFF 4.8000000000000000E+02
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&END PRINT
&SCCS T
DERIVATIVE_METHOD FFT
DIELECTRIC_CONSTANT 7.8400000000000006E+01
EPS_SCCS 9.9999999999999995E-07
EPS_SCF 5.0000000000000001E-04
MAX_ITER 100
METHOD FATTEBERT-GYGI
MIXING 5.9999999999999998E-01
&FATTEBERT-GYGI
BETA 1.7000000000000000E+00
RHO_ZERO 5.9999999999999995E-04
&END FATTEBERT-GYGI
&END SCCS
&END DFT
&SUBSYS
&CELL
A 1.2000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00
B 0.0000000000000000E+00 1.3000000000000000E+01
0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00
1.4000000000000000E+01
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
O -7.5733907062610586E-02 8.9770405110133449E-03
1.2904624124972142E-01
H 6.5401889552783654E-01 -5.0597734685847906E-01
5.1647932522805295E-01
H -8.1191163881804929E-01 -9.1336870679231297E-02
7.6138190132564698E-01
&END COORD
{
basis and potential data
}
&TOPOLOGY
NUMBER_OF_ATOMS 3
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
On Friday, March 13, 2015 at 2:17:54 AM UTC-4, Matthias Krack wrote:
>
> Hi,
>
> Maybe you requested the calculation of the stress tensor, e.g. you
> specified the keyword STRESS_TENSOR.
> The presence of the SCCS method section is not sufficient. Did you select
> the right method using the METHOD keyword?
>
> Matthias
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150314/181795e9/attachment.htm>
More information about the CP2K-user
mailing list