[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
>
>
>
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