[CP2K-user] [CP2K:13460] energy jump in SCCS
Krack Matthias (PSI)
matthi... at psi.ch
Thu Jun 4 20:39:08 UTC 2020
Hi Tzu-Yao
You may try smaller values for RHO_MAX and RHO_MIN. A cut-off of 600 Ry (maybe even 400 Ry) should large enough.
HTH
Matthias
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Tzu-Yao HSU
Sent: Donnerstag, 4. Juni 2020 16:44
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:13460] energy jump in SCCS
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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