[CP2K:6242] Re: SCCS Continuum solvation model
Matthias Krack
matthia... at psi.ch
Mon Mar 23 09:17:40 UTC 2015
Hi,
you are using DZVP-MOLOPT-GTH basis sets instead of their SR (Short-Range)
variants DZVP-MOLOPT-SR-GTH which are better suited for condensed phase
simulations. I think this is the major reason for your convergence
problems, because an explicit water simulation (box filled with H2O
molecules) will most likely show a similar behavior.
You forgot to drop the EPS_* thesholds
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
in the &XC section.
You may also add in the &DFT section
&PRINT
&SCCS on
&EACH
QS_SCF 1
&END EACH
&END SCCS
&END PRINT
for a more detailed SCCS output.
Finally, I would use for MAX_SCF in the &SCF section a much smaller value
and a larger threshold value for EPS_SCF, e.g.
&SCF
MAX_SCF 31
EPS_SCF 3.0E-7
The large MAX_SCF suppresses the outer SCF cycle and thus an improved
preconditioning for OT.
Matthias
On Monday, 23 March 2015 02:27:21 UTC+1, Satish Kumar wrote:
>
> 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>:
>>
>> 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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