[CP2K-user] [CP2K:14892] optimization of Au(111) with organic adsorbant does not converged with OT scheme
DMITRII Drugov
dresear... at gmail.com
Tue Mar 9 09:24:16 UTC 2021
thanks a lot. I will try your suggestions and let you know the outcome here.
Dmitrii
On Monday, March 8, 2021 at 7:07:24 PM UTC+11 Marcella Iannuzzi wrote:
>
>
> Hi
>
> With metallic systems you need to use smearing and consequently
> diagonalisation.
> It is not true that the smearing temperature needs to be large. If the SCF
> converges at 300K, this is good enough.
> Also the periodic Poisson solver is good enough if you have a large vacuum
> space above the surface and use the dipole correction, for a not charged
> system.
> Though your problem is the charged system, that for a metallic electronic
> structure is of not obvious physical interpretation.
> Setting a charge to a metallic system only slightly moves the Fermi
> energy. For an asymmetric slab system with constrained bottom layer it is
> even probable that the charge is partially localized on the opposite
> surface.
> I would guess that these are the reasons why your adsorption energy looks
> wrong.
>
> Regards
> Marcella
>
>
> On Monday, March 8, 2021 at 5:30:18 AM UTC+1 Lucas Lodeiro wrote:
>
>> 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 (<dre... 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
>>> <(780)%20470-0000>
>>> Au 3.2592100000 -0.0186000000 4.7812500000
>>> <(781)%20250-0000>
>>> Au 1.7334400000 -0.0062200000 2.2808300000
>>> Au 4.2300800000 1.4624200000 2.2817200000
>>> <(281)%20720-0000>
>>> Au 2.7526900000 1.4436200000 <(443)%20620-0000>
>>> -0.2881100000
>>> Au -0.2569100000 <(256)%20910-0000> -0.0074500000
>>> 7.3598400000
>>> Au 2.2400900000 1.4440500000 7.3505400000
>>> Au 0.2562800000 <(256)%20280-0000> 2.8739900000
>>> <(873)%20990-0000> -0.2980800000
>>> Au 0.7665000000 4.3361400000 4.7777900000
>>> Au 3.2619600000 2.8671500000 4.7803000000
>>> <(780)%20300-0000>
>>> Au 1.7321400000 2.8791700000 2.2824400000
>>> Au 4.2318700000 <(231)%20870-0000> 4.3460600000
>>> 2.2819600000 <(281)%20960-0000>
>>> 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 <(219)%20590-0000>
>>> 4.7801200000
>>> Au 3.2609900000 <(260)%20990-0000> 5.7548900000
>>> <(754)%20890-0000> 4.7837600000
>>> Au 1.7339800000 5.7564700000 2.2835300000
>>> <(283)%20530-0000>
>>> Au 4.2298300000 <(229)%20830-0000> 7.2260200000
>>> 2.2856000000
>>> Au 2.7529900000 7.2152500000 <(215)%20250-0000>
>>> -0.2964400000
>>> Au -0.2572400000 5.7624900000 <(762)%20490-0000>
>>> 7.3556900000
>>> Au 2.2382200000 7.2136300000 <(213)%20630-0000>
>>> 7.3605500000 <(360)%20550-0000>
>>> Au 0.2560900000 8.6521800000 -0.2869400000
>>> Au 0.7650700000 10.1054800000 4.7812800000
>>> <(781)%20280-0000>
>>> Au 3.2595500000 8.6387800000 4.7854800000
>>> <(785)%20480-0000>
>>> Au 1.7333300000 8.6322600000 2.2867400000
>>> Au 4.2269400000 <(226)%20940-0000> 10.1071700000
>>> 2.2830700000
>>> Au 2.7541600000 10.0982200000 -0.2920900000
>>> Au -0.2550200000 8.6517600000 <(651)%20760-0000>
>>> 7.3522000000 <(352)%20200-0000>
>>> Au 2.2419200000 10.0985300000 7.3597400000
>>> Au 0.2572000000 11.5362000000 -0.2929100000
>>> Au 0.7623300000 <(762)%20330-0000> 12.9923400000
>>> 4.7810700000
>>> Au 3.2591900000 11.5202300000 <(520)%20230-0000>
>>> 4.7788300000 <(778)%20830-0000>
>>> Au 1.7321300000 11.5157200000 <(515)%20720-0000>
>>> 2.2843200000
>>> Au 4.2271300000 12.9915200000 2.2780400000
>>> Au 2.7546500000 <(754)%20650-0000> 12.9804800000
>>> <(980)%20480-0000> -0.2912300000
>>> Au -0.2531600000 11.5355900000 7.3537100000
>>> Au 2.2441500000 12.9807100000 <(980)%20710-0000>
>>> 7.3548500000
>>> Au 0.2563800000 <(256)%20380-0000> 14.4161100000
>>> -0.2940400000
>>> Au 0.7626400000 <(762)%20640-0000> 15.8772300000
>>> <(877)%20230-0000> 4.7825500000 <(782)%20550-0000>
>>> Au 3.2576200000 14.4018000000 <(401)%20800-0000>
>>> 4.7784000000 <(778)%20400-0000>
>>> Au 1.7341800000 14.4055200000 <(405)%20520-0000>
>>> 2.2796600000 <(279)%20660-0000>
>>> Au 4.2281900000 15.8778400000 <(877)%20840-0000>
>>> 2.2800300000
>>> Au 2.7535900000 15.8628800000 <(862)%20880-0000>
>>> -0.2917000000
>>> Au -0.2545500000 <(254)%20550-0000> 14.4146300000
>>> <(414)%20630-0000> 7.3539700000
>>> Au 2.2423000000 <(242)%20300-0000> 15.8625600000
>>> <(862)%20560-0000> 7.3555700000
>>> Au 5.2504700000 <(250)%20470-0000> -0.0031500000
>>> -0.2873300000
>>> Au 5.7554300000 1.4496900000 4.7827800000
>>> <(782)%20780-0000>
>>> Au 8.2564200000 <(256)%20420-0000> -0.0223400000
>>> 4.7844200000
>>> Au 6.7305500000 -0.0153600000 2.2838600000
>>> <(283)%20860-0000>
>>> Au 9.2272600000 1.4536000000 2.2838000000
>>> <(283)%20800-0000>
>>> Au 7.7494800000 1.4492800000 -0.2949300000
>>> Au 4.7366500000 -0.0017500000 7.3605200000
>>> <(360)%20520-0000>
>>> Au 7.2346300000 <(234)%20630-0000> 1.4505900000
>>> <(450)%20590-0000> 7.3558500000
>>> Au 5.2497200000 <(249)%20720-0000> 2.8792300000
>>> -0.2914800000
>>> Au 5.7558000000 4.3399700000 <(339)%20970-0000>
>>> 4.7814900000 <(781)%20490-0000>
>>> Au 8.2540900000 2.8610600000 4.7825900000
>>> <(782)%20590-0000>
>>> Au 6.7324600000 <(732)%20460-0000> 2.8674200000
>>> <(867)%20420-0000> 2.2839900000
>>> Au 9.2298600000 <(229)%20860-0000> 4.3401400000
>>> 2.2819300000 <(281)%20930-0000>
>>> Au 7.7491300000 4.3295300000 -0.2929000000
>>> Au 4.7360700000 2.8818600000 7.3608600000
>>> <(360)%20860-0000>
>>> Au 7.2349000000 <(234)%20900-0000> 4.3300800000
>>> 7.3539700000
>>> Au 5.2492200000 <(249)%20220-0000> 5.7623700000
>>> <(762)%20370-0000> -0.2921900000
>>> Au 5.7584400000 7.2324100000 4.7809700000
>>> <(780)%20970-0000>
>>> Au 8.2522300000 <(252)%20230-0000> 5.7492600000
>>> 4.7846100000
>>> Au 6.7327700000 <(732)%20770-0000> 5.7486600000
>>> 2.2831600000
>>> Au 9.2276200000 7.2254400000 <(225)%20440-0000>
>>> 2.2847100000
>>> Au 7.7483100000 7.2106700000 <(210)%20670-0000>
>>> -0.2888500000
>>> Au 4.7363600000 5.7627500000 <(762)%20750-0000>
>>> 7.3532900000
>>> Au 7.2345300000 <(234)%20530-0000> 7.2093300000
>>> <(209)%20330-0000> 7.3581400000
>>> Au 5.2506600000 <(250)%20660-0000> 8.6469300000
>>> <(646)%20930-0000> -0.2934300000
>>> Au 5.7596600000 10.1170800000 4.7782800000
>>> <(778)%20280-0000>
>>> Au 8.2554400000 8.6364000000 <(636)%20400-0000>
>>> 4.7854500000 <(785)%20450-0000>
>>> Au 6.7281300000 8.6312800000 <(631)%20280-0000>
>>> 2.2851400000
>>> Au 9.2237000000 <(223)%20700-0000> 10.1096000000
>>> 2.2839600000 <(283)%20960-0000>
>>> Au 7.7487500000 10.0946400000 -0.2811000000
>>> Au 4.7385800000 8.6456100000 7.3520900000
>>> Au 7.2362200000 <(236)%20220-0000> 10.0940800000
>>> 7.3538100000
>>> Au 5.2522900000 <(252)%20290-0000> 11.5299700000
>>> -0.3000200000
>>> Au 5.7581500000 12.9947000000 4.7763900000
>>> Au 8.2598100000 11.5199300000 <(519)%20930-0000>
>>> 4.7792000000 <(779)%20200-0000>
>>> Au 6.7233900000 11.5177900000 <(517)%20790-0000>
>>> 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 <(251)%20770-0000> 14.4147200000
>>> <(414)%20720-0000> -0.2944400000
>>> Au 5.7568700000 15.8707300000 <(870)%20730-0000>
>>> 4.7802300000 <(780)%20230-0000>
>>> Au 8.2590000000 14.4006800000 4.7806100000
>>> <(780)%20610-0000>
>>> Au 6.7264400000 <(726)%20440-0000> 14.4036600000
>>> <(403)%20660-0000> 2.2819500000
>>> Au 9.2244700000 <(224)%20470-0000> 15.8714000000
>>> 2.2836200000 <(283)%20620-0000>
>>> 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
>>> <(289)%20320-0000>
>>> Au 10.7547100000 <(754)%20710-0000> 1.4495000000
>>> 4.7809200000 <(780)%20920-0000>
>>> Au 13.2504000000 <(250)%20400-0000> -0.0092700000
>>> 4.7854600000 <(785)%20460-0000>
>>> Au 11.7238200000 -0.0133700000 2.2858500000
>>> Au 14.2186200000 <(218)%20620-0000> 1.4562900000
>>> 2.2826000000
>>> Au 12.7448800000 1.4461400000 -0.2939100000
>>> Au 9.7346600000 <(734)%20660-0000> 0.0003000000
>>> 7.3537500000
>>> Au 12.2324000000 1.4457400000 <(445)%20740-0000>
>>> 7.3618700000 <(361)%20870-0000>
>>> Au 10.2470500000 2.8862400000 -0.2957100000
>>> Au 10.7515300000 4.3362200000 <(336)%20220-0000>
>>> 4.7816300000 <(781)%20630-0000>
>>> Au 13.2492600000 <(249)%20260-0000> 2.8717400000
>>> 4.7788800000 <(778)%20880-0000>
>>> Au 11.7231500000 2.8697900000 2.2837400000
>>> <(283)%20740-0000>
>>> Au 14.2187300000 <(218)%20730-0000> 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 <(220)%20560-0000>
>>> 4.7837700000
>>> Au 13.2478500000 5.7533900000 4.7782000000
>>> <(778)%20200-0000>
>>> Au 11.7251900000 5.7589100000 2.2788500000
>>> Au 14.2196900000 <(219)%20690-0000> 7.2270800000
>>> 2.2805800000
>>> Au 12.7432800000 <(743)%20280-0000> 7.2109500000
>>> <(210)%20950-0000> -0.2935100000
>>> Au 9.7350100000 5.7636200000 <(763)%20620-0000>
>>> 7.3568200000
>>> Au 12.2313600000 <(231)%20360-0000> 7.2097900000
>>> <(209)%20790-0000> 7.3562800000
>>> Au 10.2463100000 <(246)%20310-0000> 8.6456600000
>>> -0.2971100000
>>> Au 10.7549700000 <(754)%20970-0000> 10.1012300000
>>> 4.7819600000 <(781)%20960-0000>
>>> Au 13.2498300000 <(249)%20830-0000> 8.6359600000
>>> 4.7805900000 <(780)%20590-0000>
>>> Au 11.7242400000 <(724)%20240-0000> 8.6487400000
>>> 2.2792500000 <(279)%20250-0000>
>>> Au 14.2207600000 <(220)%20760-0000> 10.1133000000
>>> 2.2813400000 <(281)%20340-0000>
>>> Au 12.7427300000 10.0950800000 -0.2896300000
>>> <(289)%20630-0000>
>>> Au 9.7329400000 <(732)%20940-0000> 8.6447800000
>>> 7.3631400000
>>> Au 12.2298000000 <(229)%20800-0000> 10.0943700000
>>> 7.3512600000 <(351)%20260-0000>
>>> Au 10.2462000000 11.5270600000 -0.3010800000
>>> Au 10.7571500000 12.9826700000 4.7785100000
>>> <(778)%20510-0000>
>>> Au 13.2527400000 <(252)%20740-0000> 11.5221500000
>>> 4.7794200000 <(779)%20420-0000>
>>> Au 11.7225900000 11.5346600000 <(534)%20660-0000>
>>> 2.2805100000
>>> Au 14.2225400000 12.9960300000 2.2808100000
>>> Au 12.7429400000 12.9801700000 -0.2929100000
>>> Au 9.7319300000 <(731)%20930-0000> 11.5278500000
>>> 7.3661100000
>>> Au 12.2286600000 <(228)%20660-0000> 12.9788100000
>>> <(978)%20810-0000> 7.3516000000
>>> Au 10.2457000000 14.4147100000 <(414)%20710-0000>
>>> -0.2946300000
>>> Au 10.7573700000 <(757)%20370-0000> 15.8665700000
>>> <(866)%20570-0000> 4.7795700000
>>> Au 13.2522700000 <(252)%20270-0000> 14.4098500000
>>> <(409)%20850-0000> 4.7833600000
>>> Au 11.7242300000 <(724)%20230-0000> 14.4131600000
>>> 2.2820900000
>>> Au 14.2213300000 15.8764600000 <(876)%20460-0000>
>>> 2.2843200000
>>> Au 12.7440500000 15.8657600000 <(865)%20760-0000>
>>> -0.2975300000
>>> Au 9.7325100000 <(732)%20510-0000> 14.4141500000
>>> 7.3575200000
>>> Au 12.2287300000 <(228)%20730-0000> 15.8634000000
>>> <(863)%20400-0000> 7.3624900000
>>> Au 15.2408400000 <(240)%20840-0000> -0.0042100000
>>> -0.2931700000
>>> Au 15.7500100000 1.4670200000 4.7782700000
>>> <(778)%20270-0000>
>>> Au 18.2459000000 -0.0162900000 4.7834700000
>>> Au 16.7183300000 <(718)%20330-0000> -0.0212100000
>>> 2.2843000000 <(284)%20300-0000>
>>> Au 19.2141900000 1.4624700000 2.2842300000
>>> Au 17.7379800000 <(737)%20980-0000> 1.4438900000
>>> <(443)%20890-0000> -0.2808700000
>>> Au 14.7285700000 -0.0054600000 7.3512100000
>>> <(351)%20210-0000>
>>> Au 17.2261400000 1.4442100000 7.3521900000
>>> Au 15.2426300000 2.8791900000 -0.2989800000
>>> Au 15.7483600000 4.3452800000 4.7765700000
>>> Au 18.2495900000 <(249)%20590-0000> 2.8673100000
>>> <(867)%20310-0000> 4.7785300000
>>> Au 16.7146600000 <(714)%20660-0000> 2.8649200000
>>> <(864)%20920-0000> 2.2836400000
>>> Au 19.2132100000 <(213)%20210-0000> 4.3433900000
>>> <(343)%20390-0000> 2.2809300000
>>> Au 17.7391000000 4.3310200000 -0.2842300000
>>> Au 14.7305400000 2.8777300000 <(877)%20730-0000>
>>> 7.3558300000
>>> Au 17.2269200000 <(226)%20920-0000> 4.3310000000
>>> 7.3491800000
>>> Au 15.2417200000 5.7636000000 <(763)%20600-0000>
>>> -0.2936100000
>>> Au 15.7477700000 <(747)%20770-0000> 7.2221700000
>>> 4.7799700000 <(779)%20970-0000>
>>> Au 18.2484100000 <(248)%20410-0000> 5.7478800000
>>> <(747)%20880-0000> 4.7800300000
>>> Au 16.7173300000 <(717)%20330-0000> 5.7510100000
>>> 2.2821700000
>>> Au 19.2136700000 <(213)%20670-0000> 7.2233700000
>>> <(223)%20370-0000> 2.2839000000
>>> Au 17.7403100000 <(740)%20310-0000> 7.2179400000
>>> <(217)%20940-0000> -0.2919700000
>>> Au 14.7293600000 5.7623300000 <(762)%20330-0000>
>>> 7.3570700000
>>> Au 17.2255000000 <(225)%20500-0000> 7.2178400000
>>> <(217)%20840-0000> 7.3556300000
>>> Au 15.2402900000 <(240)%20290-0000> 8.6469800000
>>> <(646)%20980-0000> -0.2873300000
>>> Au 15.7477800000 <(747)%20780-0000> 10.1037100000
>>> 4.7816000000 <(781)%20600-0000>
>>> Au 18.2464300000 <(246)%20430-0000> 8.6269000000
>>> <(626)%20900-0000> 4.7833500000
>>> Au 16.7206700000 <(720)%20670-0000> 8.6350400000
>>> 2.2844500000
>>> Au 19.2154200000 <(215)%20420-0000> 10.1080800000
>>> 2.2843800000
>>> Au 17.7397500000 10.1008700000 -0.2920000000
>>> Au 14.7270500000 8.6491000000 7.3608500000
>>> <(360)%20850-0000>
>>> Au 17.2252800000 <(225)%20280-0000> 10.1021600000
>>> 7.3535000000
>>> Au 15.2399200000 <(239)%20920-0000> 11.5293700000
>>> -0.2917400000
>>> Au 15.7483200000 12.9926200000 4.7800200000
>>> Au 18.2450300000 11.5105200000 <(510)%20520-0000>
>>> 4.7811000000
>>> Au 16.7224500000 11.5180900000 2.2849600000
>>> Au 19.2182900000 <(218)%20290-0000> 12.9957500000
>>> 2.2828200000
>>> Au 17.7383400000 12.9808900000 <(980)%20890-0000>
>>> -0.2915800000
>>> Au 14.7259500000 <(725)%20950-0000> 11.5328900000
>>> 7.3609400000 <(360)%20940-0000>
>>> Au 17.2245200000 <(224)%20520-0000> 12.9817200000
>>> 7.3509600000
>>> Au 15.2394500000 <(239)%20450-0000> 14.4136300000
>>> <(413)%20630-0000> -0.2923600000
>>> Au 15.7498200000 15.8844100000 4.7801400000
>>> Au 18.2433800000 14.3993700000 4.7823600000
>>> <(782)%20360-0000>
>>> Au 16.7225800000 14.3991200000 2.2833600000
>>> <(283)%20360-0000>
>>> Au 19.2175400000 <(217)%20540-0000> 15.8815900000
>>> 2.2859200000
>>> Au 17.7376300000 <(737)%20630-0000> 15.8621400000
>>> -0.2886500000
>>> Au 14.7261100000 14.4144800000 <(414)%20480-0000>
>>> 7.3529300000 <(352)%20930-0000>
>>> Au 17.2242700000 <(224)%20270-0000> 15.8615800000
>>> 7.3555200000
>>> F 5.4915518479 9.9584086685 11.3380506553
>>> O 12.9820404657 10.5646633209 <(564)%20663-3209>
>>> 11.7934314605
>>> F 5.5581596865 9.6972988969 14.3529601736
>>> <(352)%20960-1736>
>>> O 10.7478904985 <(747)%20890-4985> 9.6153489502
>>> <(615)%20348-9502> 12.3486637073
>>> F 12.5431043747 9.5230277972 13.9613764329
>>> S 12.2027243494 <(202)%20724-3494> 9.5029539518
>>> <(502)%20953-9518> 12.3660225715
>>> S 5.6612901725 <(661)%20290-1725> 8.3312547216
>>> <(331)%20254-7216> 11.3036458117
>>> S 5.8380122161 8.1155367523 14.0945967990
>>> Na 8.9369064846 <(936)%20906-4846> 8.1316149245
>>> 12.4996145514
>>> O 7.2920911988 8.0418496377 14.0644416034
>>> O 7.0965589071 8.1711736201 11.0826972262
>>> N 5.0940409058 7.8609781691 <(860)%20978-1691>
>>> 12.7029005364 <(702)%20900-5364>
>>> O 4.7673240866 7.8839282840 10.2651129913
>>> O 5.1306261009 7.4288979544 15.1349384067
>>> N 12.8103658320 <(810)%20365-8320> 8.1070455320
>>> 11.8974925441
>>> S 12.1657765954 6.7056421484 <(705)%20642-1484>
>>> 12.2907655891
>>> O 10.7083554937 <(708)%20355-4937> 6.6372390648
>>> 12.2661688965
>>> F 12.4922245519 6.5735740411 <(573)%20574-0411>
>>> 13.8865980300
>>> O 12.9160034112 5.6563446615 11.6587514508
>>> <(658)%20751-4508>
>>> &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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>>> .
>>>
>>
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