[CP2K-user] [CP2K:14892] optimization of Au(111) with organic adsorbant does not converged with OT scheme
Lucas Lodeiro
eluni... at gmail.com
Mon Mar 8 04:29:47 UTC 2021
Hi!
As a first insight, the problem is your geometry... when the PSOLVER is not
periodic, you have to put your atoms (and their density) into the box. In
your case, the z axis is not periodical and all atoms and density have to
be into the range 0.0 to 50.0. Your geometry has some atoms in negative
coordinates... if you center by hand all positions adding 20A to all z
coordinates probably your problem vanishes.
The OT scheme is not useful for metallic systems, your only choice is
typical diagonalization, and the temperature of 300 K could be so small, I
would try with 2000 K first, which is more close to default values into
another codes as VASP and QuantumESPRESSO.
Also I add a comment from Matt Watkins in other topic:
"I normally use WAVELET poisson solver - then you need Y as the
non-periodic direction (so PERIODIC XZ), the system must be in the centre
of the cell and you need ~5 A vacuum each side to get converged results.
The ANALYTIC psolver is also usable for 2D poisson, but it requires a much
bigger cell to converge (~2x), to my knowledge.
Do check that you are converged with cell size if you go these routes.
There is also a dipole correction method available somewhere (I've not
used)."
Regards
El dom, 7 mar 2021 a las 21:34, DMITRII Drugov (<dresear... at gmail.com>)
escribió:
> Hi guys, could you please explain why my Au(111) + molecule on top does
> not converged with OT scheme. I try to use diagonalization before with
> smearing at 300 K and 1000 K electronic temperature but it didn't give me
> reasonable results in Ead energy despite system converged. Graphite system
> works well with this settings.
>
> Regrads,
> Dmitrii
>
> &GLOBAL
> PROJECT Au111_optimisation_larger_cell_plus_cluster1
> RUN_TYPE GEO_OPT
> PRINT_LEVEL MEDIUM
> !EXTENDED_FFT_LENGTHS
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> CHARGE -1
> MULTIPLICITY 1
> &MGRID
> CUTOFF 800
> NGRIDS 5
> REL_CUTOFF 70
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-14
> !WF_INTERPOLATION ASPC
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-7
> MAX_SCF 40
> &OT
> MINIMIZER DIIS
> PRECONDITIONER FULL_KINETIC
> # ENERGY_GAP 0.01
> &END OT
> &OUTER_SCF
> EPS_SCF 1E-6
> MAX_SCF 20
> &END
> !CHOLESKY INVERSE
> !ADDED_MOS 100
> !&SMEAR ON
> ! METHOD FERMI_DIRAC
> ! ELECTRONIC_TEMPERATURE [K] 1000
> ! &END SMEAR
> !&DIAGONALIZATION
> ! ALGORITHM STANDARD
> !&END DIAGONALIZATION
> !&MIXING
> ! METHOD BROYDEN_MIXING
> !ALPHA 0.4
> !NBROYDEN 8
> !&END MIXING
> &END SCF
> &XC
> &XC_FUNCTIONAL
> &PBE
> &END PBE
> &END XC_FUNCTIONAL
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> PARAMETER_FILE_NAME dftd3.dat
> TYPE DFTD3
> REFERENCE_FUNCTIONAL PBE
> R_CUTOFF 15.0
> &END PAIR_POTENTIAL
> &END vdW_POTENTIAL
> &END XC
> &POISSON
> PERIODIC xy
> POISSON_SOLVER ANALYTIC
> &END POISSON
> &END DFT
> &SUBSYS
> &CELL
> ABC 19.97928 17.30256 50.0
> ALPHA_BETA_GAMMA 90.0 90.0 90.0
> PERIODIC xy
> &END CELL
> &COORD
> Au 0.2557400000 -0.0075500000 -0.2940100000
> Au 0.7647600000 1.4555400000 4.7804700000
> Au 3.2592100000 -0.0186000000 4.7812500000
> Au 1.7334400000 -0.0062200000 2.2808300000
> Au 4.2300800000 1.4624200000 2.2817200000
> Au 2.7526900000 1.4436200000 -0.2881100000
> Au -0.2569100000 -0.0074500000 7.3598400000
> Au 2.2400900000 1.4440500000 7.3505400000
> Au 0.2562800000 2.8739900000 -0.2980800000
> Au 0.7665000000 4.3361400000 4.7777900000
> Au 3.2619600000 2.8671500000 4.7803000000
> Au 1.7321400000 2.8791700000 2.2824400000
> Au 4.2318700000 4.3460600000 2.2819600000
> Au 2.7520400000 4.3293500000 -0.2918800000
> Au -0.2573700000 2.8754800000 7.3635900000
> Au 2.2380300000 4.3288400000 7.3503900000
> Au 0.2557200000 5.7621400000 -0.2922500000
> Au 0.7672800000 7.2195900000 4.7801200000
> Au 3.2609900000 5.7548900000 4.7837600000
> Au 1.7339800000 5.7564700000 2.2835300000
> Au 4.2298300000 7.2260200000 2.2856000000
> Au 2.7529900000 7.2152500000 -0.2964400000
> Au -0.2572400000 5.7624900000 7.3556900000
> Au 2.2382200000 7.2136300000 7.3605500000
> Au 0.2560900000 8.6521800000 -0.2869400000
> Au 0.7650700000 10.1054800000 4.7812800000
> Au 3.2595500000 8.6387800000 4.7854800000
> Au 1.7333300000 8.6322600000 2.2867400000
> Au 4.2269400000 10.1071700000 2.2830700000
> Au 2.7541600000 10.0982200000 -0.2920900000
> Au -0.2550200000 8.6517600000 7.3522000000
> Au 2.2419200000 10.0985300000 7.3597400000
> Au 0.2572000000 11.5362000000 -0.2929100000
> Au 0.7623300000 12.9923400000 4.7810700000
> Au 3.2591900000 11.5202300000 4.7788300000
> Au 1.7321300000 11.5157200000 2.2843200000
> Au 4.2271300000 12.9915200000 2.2780400000
> Au 2.7546500000 12.9804800000 -0.2912300000
> Au -0.2531600000 11.5355900000 7.3537100000
> Au 2.2441500000 12.9807100000 7.3548500000
> Au 0.2563800000 14.4161100000 -0.2940400000
> Au 0.7626400000 15.8772300000 4.7825500000
> Au 3.2576200000 14.4018000000 4.7784000000
> Au 1.7341800000 14.4055200000 2.2796600000
> Au 4.2281900000 15.8778400000 2.2800300000
> Au 2.7535900000 15.8628800000 -0.2917000000
> Au -0.2545500000 14.4146300000 7.3539700000
> Au 2.2423000000 15.8625600000 7.3555700000
> Au 5.2504700000 -0.0031500000 -0.2873300000
> Au 5.7554300000 1.4496900000 4.7827800000
> Au 8.2564200000 -0.0223400000 4.7844200000
> Au 6.7305500000 -0.0153600000 2.2838600000
> Au 9.2272600000 1.4536000000 2.2838000000
> Au 7.7494800000 1.4492800000 -0.2949300000
> Au 4.7366500000 -0.0017500000 7.3605200000
> Au 7.2346300000 1.4505900000 7.3558500000
> Au 5.2497200000 2.8792300000 -0.2914800000
> Au 5.7558000000 4.3399700000 4.7814900000
> Au 8.2540900000 2.8610600000 4.7825900000
> Au 6.7324600000 2.8674200000 2.2839900000
> Au 9.2298600000 4.3401400000 2.2819300000
> Au 7.7491300000 4.3295300000 -0.2929000000
> Au 4.7360700000 2.8818600000 7.3608600000
> Au 7.2349000000 4.3300800000 7.3539700000
> Au 5.2492200000 5.7623700000 -0.2921900000
> Au 5.7584400000 7.2324100000 4.7809700000
> Au 8.2522300000 5.7492600000 4.7846100000
> Au 6.7327700000 5.7486600000 2.2831600000
> Au 9.2276200000 7.2254400000 2.2847100000
> Au 7.7483100000 7.2106700000 -0.2888500000
> Au 4.7363600000 5.7627500000 7.3532900000
> Au 7.2345300000 7.2093300000 7.3581400000
> Au 5.2506600000 8.6469300000 -0.2934300000
> Au 5.7596600000 10.1170800000 4.7782800000
> Au 8.2554400000 8.6364000000 4.7854500000
> Au 6.7281300000 8.6312800000 2.2851400000
> Au 9.2237000000 10.1096000000 2.2839600000
> Au 7.7487500000 10.0946400000 -0.2811000000
> Au 4.7385800000 8.6456100000 7.3520900000
> Au 7.2362200000 10.0940800000 7.3538100000
> Au 5.2522900000 11.5299700000 -0.3000200000
> Au 5.7581500000 12.9947000000 4.7763900000
> Au 8.2598100000 11.5199300000 4.7792000000
> Au 6.7233900000 11.5177900000 2.2840200000
> Au 9.2230700000 12.9911300000 2.2810500000
> Au 7.7489600000 12.9819500000 -0.2856200000
> Au 4.7401100000 11.5285600000 7.3564400000
> Au 7.2361200000 12.9816600000 7.3502500000
> Au 5.2517700000 14.4147200000 -0.2944400000
> Au 5.7568700000 15.8707300000 4.7802300000
> Au 8.2590000000 14.4006800000 4.7806100000
> Au 6.7264400000 14.4036600000 2.2819500000
> Au 9.2244700000 15.8714000000 2.2836200000
> Au 7.7492000000 15.8689600000 -0.2949300000
> Au 4.7388400000 14.4131500000 7.3569400000
> Au 7.2339800000 15.8689500000 7.3570400000
> Au 10.2460000000 0.0018100000 -0.2893200000
> Au 10.7547100000 1.4495000000 4.7809200000
> Au 13.2504000000 -0.0092700000 4.7854600000
> Au 11.7238200000 -0.0133700000 2.2858500000
> Au 14.2186200000 1.4562900000 2.2826000000
> Au 12.7448800000 1.4461400000 -0.2939100000
> Au 9.7346600000 0.0003000000 7.3537500000
> Au 12.2324000000 1.4457400000 7.3618700000
> Au 10.2470500000 2.8862400000 -0.2957100000
> Au 10.7515300000 4.3362200000 4.7816300000
> Au 13.2492600000 2.8717400000 4.7788800000
> Au 11.7231500000 2.8697900000 2.2837400000
> Au 14.2187300000 4.3410400000 2.2784800000
> Au 12.7447700000 4.3278900000 -0.2931800000
> Au 9.7359600000 2.8840400000 7.3556100000
> Au 12.2339600000 4.3275700000 7.3564300000
> Au 10.2467700000 5.7668300000 -0.2970600000
> Au 10.7520500000 7.2205600000 4.7837700000
> Au 13.2478500000 5.7533900000 4.7782000000
> Au 11.7251900000 5.7589100000 2.2788500000
> Au 14.2196900000 7.2270800000 2.2805800000
> Au 12.7432800000 7.2109500000 -0.2935100000
> Au 9.7350100000 5.7636200000 7.3568200000
> Au 12.2313600000 7.2097900000 7.3562800000
> Au 10.2463100000 8.6456600000 -0.2971100000
> Au 10.7549700000 10.1012300000 4.7819600000
> Au 13.2498300000 8.6359600000 4.7805900000
> Au 11.7242400000 8.6487400000 2.2792500000
> Au 14.2207600000 10.1133000000 2.2813400000
> Au 12.7427300000 10.0950800000 -0.2896300000
> Au 9.7329400000 8.6447800000 7.3631400000
> Au 12.2298000000 10.0943700000 7.3512600000
> Au 10.2462000000 11.5270600000 -0.3010800000
> Au 10.7571500000 12.9826700000 4.7785100000
> Au 13.2527400000 11.5221500000 4.7794200000
> Au 11.7225900000 11.5346600000 2.2805100000
> Au 14.2225400000 12.9960300000 2.2808100000
> Au 12.7429400000 12.9801700000 -0.2929100000
> Au 9.7319300000 11.5278500000 7.3661100000
> Au 12.2286600000 12.9788100000 7.3516000000
> Au 10.2457000000 14.4147100000 -0.2946300000
> Au 10.7573700000 15.8665700000 4.7795700000
> Au 13.2522700000 14.4098500000 4.7833600000
> Au 11.7242300000 14.4131600000 2.2820900000
> Au 14.2213300000 15.8764600000 2.2843200000
> Au 12.7440500000 15.8657600000 -0.2975300000
> Au 9.7325100000 14.4141500000 7.3575200000
> Au 12.2287300000 15.8634000000 7.3624900000
> Au 15.2408400000 -0.0042100000 -0.2931700000
> Au 15.7500100000 1.4670200000 4.7782700000
> Au 18.2459000000 -0.0162900000 4.7834700000
> Au 16.7183300000 -0.0212100000 2.2843000000
> Au 19.2141900000 1.4624700000 2.2842300000
> Au 17.7379800000 1.4438900000 -0.2808700000
> Au 14.7285700000 -0.0054600000 7.3512100000
> Au 17.2261400000 1.4442100000 7.3521900000
> Au 15.2426300000 2.8791900000 -0.2989800000
> Au 15.7483600000 4.3452800000 4.7765700000
> Au 18.2495900000 2.8673100000 4.7785300000
> Au 16.7146600000 2.8649200000 2.2836400000
> Au 19.2132100000 4.3433900000 2.2809300000
> Au 17.7391000000 4.3310200000 -0.2842300000
> Au 14.7305400000 2.8777300000 7.3558300000
> Au 17.2269200000 4.3310000000 7.3491800000
> Au 15.2417200000 5.7636000000 -0.2936100000
> Au 15.7477700000 7.2221700000 4.7799700000
> Au 18.2484100000 5.7478800000 4.7800300000
> Au 16.7173300000 5.7510100000 2.2821700000
> Au 19.2136700000 7.2233700000 2.2839000000
> Au 17.7403100000 7.2179400000 -0.2919700000
> Au 14.7293600000 5.7623300000 7.3570700000
> Au 17.2255000000 7.2178400000 7.3556300000
> Au 15.2402900000 8.6469800000 -0.2873300000
> Au 15.7477800000 10.1037100000 4.7816000000
> Au 18.2464300000 8.6269000000 4.7833500000
> Au 16.7206700000 8.6350400000 2.2844500000
> Au 19.2154200000 10.1080800000 2.2843800000
> Au 17.7397500000 10.1008700000 -0.2920000000
> Au 14.7270500000 8.6491000000 7.3608500000
> Au 17.2252800000 10.1021600000 7.3535000000
> Au 15.2399200000 11.5293700000 -0.2917400000
> Au 15.7483200000 12.9926200000 4.7800200000
> Au 18.2450300000 11.5105200000 4.7811000000
> Au 16.7224500000 11.5180900000 2.2849600000
> Au 19.2182900000 12.9957500000 2.2828200000
> Au 17.7383400000 12.9808900000 -0.2915800000
> Au 14.7259500000 11.5328900000 7.3609400000
> Au 17.2245200000 12.9817200000 7.3509600000
> Au 15.2394500000 14.4136300000 -0.2923600000
> Au 15.7498200000 15.8844100000 4.7801400000
> Au 18.2433800000 14.3993700000 4.7823600000
> Au 16.7225800000 14.3991200000 2.2833600000
> Au 19.2175400000 15.8815900000 2.2859200000
> Au 17.7376300000 15.8621400000 -0.2886500000
> Au 14.7261100000 14.4144800000 7.3529300000
> Au 17.2242700000 15.8615800000 7.3555200000
> F 5.4915518479 9.9584086685 11.3380506553
> O 12.9820404657 10.5646633209 11.7934314605
> F 5.5581596865 9.6972988969 14.3529601736
> O 10.7478904985 9.6153489502 12.3486637073
> F 12.5431043747 9.5230277972 13.9613764329
> S 12.2027243494 9.5029539518 12.3660225715
> S 5.6612901725 8.3312547216 11.3036458117
> S 5.8380122161 8.1155367523 14.0945967990
> Na 8.9369064846 8.1316149245 12.4996145514
> O 7.2920911988 8.0418496377 14.0644416034
> O 7.0965589071 8.1711736201 11.0826972262
> N 5.0940409058 7.8609781691 12.7029005364
> O 4.7673240866 7.8839282840 10.2651129913
> O 5.1306261009 7.4288979544 15.1349384067
> N 12.8103658320 8.1070455320 11.8974925441
> S 12.1657765954 6.7056421484 12.2907655891
> O 10.7083554937 6.6372390648 12.2661688965
> F 12.4922245519 6.5735740411 13.8865980300
> O 12.9160034112 5.6563446615 11.6587514508
> &END COORD
> &KIND Au
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q11
> &END KIND
> &KIND F
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q7
> &END KIND
> &KIND O
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND C
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q4
> &END KIND
> &KIND S
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND N
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q5
> &END KIND
> &KIND Na
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q9
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> &CONSTRAINT
> &FIXED_ATOMS
> COMPONENTS_TO_FIX XYZ
> LIST 1..192
> &END FIXED_ATOMS
> &END CONSTRAINT
> &GEO_OPT
> OPTIMIZER LBFGS
> MAX_ITER 300
> &END GEO_OPT
> &END MOTION
>
>
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