[CP2K:6242] Re: SCCS Continuum solvation model
Matthias Krack
matthia... at psi.ch
Mon Mar 16 17:48:54 UTC 2015
Hi,
Did you check, if the inner SCCS cycle for the polarisation charge converges in each SCF iteration step? (EPS_SCCS should be tight 1E-8-1E-10)
My further suggestions are:
- the DERIVATIVE_METHOD FFT requires quite high cutoff values for numerical reasons, possibly 600-800 Ry. In this respect CD5 is often a better choice.
- drop the EPS_* thresholds e.g.in the XC section and use just EPS_DEFAULT 1.0E-14 and possibly MAP_CONSISTENT.
Matthias
Von meinem iPod gesendet
Am 14.03.2015 um 23:02 schrieb Satish Kumar <satis... at gmail.com>:
> 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
>
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