[CP2K-user] [CP2K:12697] energy jump in SCCS

Tzu-Yao HSU jerry1... at hotmail.com
Thu Jun 4 14:44:03 UTC 2020


Hi all,

I got similar problem as Geng, but my calculation is pure DFT energy 
evaluation.
During the SCF run, the polarisation energy abruptly jumped up to a 
positive value and the SCF convergence jumped down at certain convergence 
level .
Then the polarisation energy always stayed positive until the SCF run 
converged.

Here are my input file (.inp) and reduced output file (.out, grep 'Diag.' 
and 'Polarisation energy' then paste) .
My molecular structure (optimized.dat) was obtained by performing GEO_OPT 
in vacuum.

Further increasing the MGRID CUTOFF, EPS_SCF in SCCS section, simulation 
box size, and decreasing CUTOFFs in XC section do not change the converged 
energy.
Since the converged polarisation energy is always positive, I still wonder 
how may I improve my input file?

I appreciate any response to this problem.
Thank you very much
Best regards
Tzu-Yao


Matthias Krack於 2020年1月7日星期二 UTC+1下午7時40分51秒寫道:
>
> Hi Geng
>
>  
>
> Such fluctuations are usually caused by numerical noise. A larger cutoff, 
> e.g. 800 instead of 400Ry, will most likely resolve that issue.
>
>  
>
> HTH
>
>  
>
> Matthias 
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Geng Sun
> *Sent:* Dienstag, 31. Dezember 2019 18:26
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:12697] energy jump in SCCS
>
>  
>
> Dear CP2K users,
>
>  
>
> I am trying to use the SCCS solvent model to optimize a H2O molecule in 
> solvent and calculate the solvation energy.
>
> I found that during the structure optimization, the total energy jumps up 
> almost 3 eV, but the structure of H2O still looks good.
>
> Finally, with the energy obtained in solvent ( -17.07615353442375 a.u.) 
> and energy in vacuum (-17.22203206260123), the solvation energy is positive.
>
> Therefore, there must be something wrong in the calculations, but I can 
> not figure it out.
>
>  
>
>  
>
> grep "Total energy:" cp2k.out gives:
>
>  
>
>   Total energy:                                               -
> 17.22994560779211
>   Total energy:                                               -
> 17.23016218028583
>   Total energy:                                               -
> 17.23052945533816
>   Total energy:                                               -
> 17.23057483762070
>   Total energy:                                               -
> 17.23059795728501
>   Total energy:                                               -
> 17.23061684603447
>   Total energy:                                               -
> 17.23062875959604
>   Total energy:                                               -
> 17.23063230147527
>   Total energy:                                               -
> 17.23063606787884
>   Total energy:                                               -
> 17.23458599053544
>   Total energy:                                               -
> 17.07789974445440
>   Total energy:                                               -
> 17.23050622895307
>   Total energy:                                               -
> 17.23059409756609
>   Total energy:                                               -
> 17.23153569898144
>   Total energy:                                               -
> 17.23062905094530
>   Total energy:                                               -
> 17.23063896643257
>   Total energy:                                               -
> 17.06258564479369
>   Total energy:                                               -
> 17.23061553671926
>   Total energy:                                               -
> 17.23064419320881
>   Total energy:                                               -
> 17.23017384159302
>   Total energy:                                               -
> 17.09997174618866
>   Total energy:                                               -
> 17.23053249119082
>   Total energy:                                               -
> 17.23061888501270
>   Total energy:                                               -
> 17.23062632201262
>   Total energy:                                               -
> 17.10641501376824
>   Total energy:                                               -
> 17.23063629047595
>   Total energy:                                               -
> 17.23099984646603
>   Total energy:                                               -
> 17.11100171504137
>   Total energy:                                               -
> 17.10215507558170
>   Total energy:                                               -
> 17.13946950681089
>   Total energy:                                               -
> 17.05320236101690
>   Total energy:                                               -
> 17.23214150951693
>   Total energy:                                               -
> 17.14172122406513
>   Total energy:                                               -
> 17.05319840556444
>   Total energy:                                               -
> 17.06170695684858
>   Total energy:                                               -
> 17.11231720859150
>   Total energy:                                               -
> 17.07455263629729
>   Total energy:                                               -
> 17.07623660559768
>   Total energy:                                               -
> 17.07963295606425
>   Total energy:                                               -
> 17.07859069368490
>   Total energy:                                               -
> 17.07694563368373
>   Total energy:                                               -
> 17.07637515123947
>   Total energy:                                               -
> 17.07632103460653
>   Total energy:                                               -
> 17.07605114342309
>   Total energy:                                               -
> 17.07615353442375
>
>  
>
> Here is the input file:
>
> &FORCE_EVAL
>    &DFT
>       UKS
>       BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
>       BASIS_SET_FILE_NAME BASIS_MOLOPT
>       POTENTIAL_FILE_NAME GTH_POTENTIALS
>       &MGRID
>          CUTOFF 400
>          COMMENSURATE
>       &END MGRID
>       &QS
>          EXTRAPOLATION PS
>          EXTRAPOLATION_ORDER 3
>          EPS_DEFAULT  1.0E-12
>          MAP_CONSISTENT T
>       &END QS
>       &PRINT
>          &SCCS ON
>             &EACH
>                QS_SCF 1
>             &END EACH
>          &END SCCS
>       &END PRINT
>       &SCCS
>          ALPHA [N*m^-1] 0.02
>          GAMMA [mN/m] 0.0
>          BETA [GPa] -0.08
>          DELTA_RHO 2.0E-5
>          DERIVATIVE_METHOD CD5
>          DIELECTRIC_CONSTANT 6.02
>          EPS_SCCS 1.0E-10
>          EPS_SCF 0.03
>          MAX_ITER 100
>          METHOD Andreussi
>          MIXING 0.6
>          &ANDREUSSI
>             RHO_MAX 0.003
>             RHO_MIN 0.0003
>          &END ANDREUSSI
>       &END SCCS
>       &SCF
>          EPS_SCF 1.0E-7
>          MAX_SCF 31
>          SCF_GUESS RESTART
>          &OT
>             ENERGY_GAP 0.002
>             LINESEARCH 2PNT
>             PRECONDITIONER FULL_ALL
>             MINIMIZER DIIS
>          &END OT
>          &OUTER_SCF
>             EPS_SCF 1.0E-7
>             MAX_SCF 20
>          &END OUTER_SCF
>       &END SCF
>       &XC
>          &XC_FUNCTIONAL PBE
>          &END XC_FUNCTIONAL
>       &END XC
>    &END DFT
>    &SUBSYS
>       &KIND H
>          BASIS_SET TZVP-MOLOPT-GTH
>          POTENTIAL GTH-PBE-q1
>       &END KIND
>       &KIND O
>          BASIS_SET TZVP-MOLOPT-GTH
>          POTENTIAL GTH-PBE-q6
>       &END KIND
>       &COORD
>          O 7.424704500000000706e+00 9.621645000000000891e+00 
> 1.106072519999999848e+01
>          H 7.912573799999999657e+00 1.000790999999999897e+01 
> 1.180680414000000056e+01
>          H 6.473416799999999860e+00 9.760409999999998476e+00 
> 1.119866495999999856e+01
>       &END COORD
>       &CELL
>          PERIODIC XYZ
>          A 1.641000000000000014e+01 0.000000000000000000e+00 
> 0.000000000000000000e+00
>          B 0.000000000000000000e+00 1.650000000000000000e+01 
> 0.000000000000000000e+00
>          C 0.000000000000000000e+00 0.000000000000000000e+00 
> 1.824599999999999866e+01
>       &END CELL
>    &END SUBSYS
>    &PRINT
>       &FORCES ON
>          LOG_PRINT_KEY T
>       &END FORCES
>    &END PRINT
> &END FORCE_EVAL
>
>  
>
> I greatly appreciate any suggestions on fixing this. 
>
>  
>
> Thank you very much.
>
>
> Best Regards,
>
>  
>
> Geng
>
>  
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/be04892b-30f6-4654-b51a-5acc8228e885%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/be04892b-30f6-4654-b51a-5acc8228e885%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200604/a04b348f/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: neutral_L30_e1500.inp
Type: chemical/x-gamess-input
Size: 4186 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200604/a04b348f/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: neutral_L30_e1500.out
Type: application/octet-stream
Size: 8668 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200604/a04b348f/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: optimized.dat
Type: application/octet-stream
Size: 780 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200604/a04b348f/attachment-0003.obj>


More information about the CP2K-user mailing list