[CP2K:6242] Re: SCCS Continuum solvation model
Satish Kumar
satis... at gmail.com
Mon Mar 23 01:27:21 UTC 2015
Hi
Thank you for your response. I tried what you suggested.
1) When I use default values (refer in.defaults and out.default) for all
tags within SCCS section, I do see polarization energy converging to some
value (which I do not if is right) but the electronic minimizations do not
converge.
2) How does the electronic minimization work? I can see that vacuum bases
electronic minimization takes place till EPS_SCF criteria within SCCS
section is met. Then SCCS bases electronic minimzation occurs. After this
is it just EPS_SCCS that determines when electronic minimization finishes?
If not how does it work.
3) I have attaches two more input (in.*) and output (out.*). When I use
EPS_SCF within SCCS ~E-13, I do not see any polarization energy printed
(corresponding files are *.pol_energy). However, when I use EPS_SCF as
default value, as above, I do see polarization enegy printed but electronic
minimization doesn't converge.
4) Also, when I did a 1000 step electronic minimization without outer-scf
loop, the energy corresponding to the convergence column in the output does
not change after reaching a certain value. Corresponding seetings were: EPS_SCF
1.0E-11 and within SCCS section: EPS_SCCS 1.0E-11, EPS_SCF
1.01E-05. I do not understand what is happening.
Thank you.
On Monday, March 16, 2015 at 1:49:03 PM UTC-4, Matthias Krack wrote:
>
> 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 <sati... at gmail.com
> <javascript:>>:
>
> 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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