<div><br></div><div><br></div>Hi<div><br></div><div>With metallic systems you need to use smearing and consequently diagonalisation.</div><div>It is not true that the smearing temperature needs to be large. If the SCF converges at 300K, this is good enough.</div><div>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.</div><div>Though your problem is the charged system, that for a metallic electronic structure is of not obvious physical interpretation. </div><div>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. </div><div>I would guess that these are the reasons why your adsorption energy looks wrong. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 8, 2021 at 5:30:18 AM UTC+1 Lucas Lodeiro wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div>Hi!</div><div>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.</div><div>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.</div><div><br></div><div>Also I add a comment from Matt Watkins in other topic:</div>"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.<div>The ANALYTIC psolver is also usable for 2D poisson, but it requires a much bigger cell to converge (~2x), to my knowledge. </div><div>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)."</div><div><br></div><div>Regards</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 7 mar 2021 a las 21:34, DMITRII Drugov (<<a href data-email-masked rel="nofollow">dre...@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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. <div><br></div><div>Regrads,</div><div>Dmitrii</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT Au111_optimisation_larger_cell_plus_cluster1 </div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div> !EXTENDED_FFT_LENGTHS</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> CHARGE -1</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> CUTOFF 800</div><div> NGRIDS 5</div><div> REL_CUTOFF 70</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-14</div><div> !WF_INTERPOLATION ASPC</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 40</div><div> &OT</div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_KINETIC</div><div> # ENERGY_GAP 0.01</div><div> &END OT</div><div> &OUTER_SCF</div><div> EPS_SCF 1E-6</div><div> MAX_SCF 20</div><div> &END </div><div> !CHOLESKY INVERSE</div><div> !ADDED_MOS 100</div><div> !&SMEAR ON</div><div> ! 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Au 12.7429400000 12.9801700000 -0.2929100000</div><div> Au 9.<a href="tel:(731)%20930-0000" value="+17319300000" target="_blank" rel="nofollow">7319300000</a> 11.5278500000 7.3661100000</div><div> Au 12.<a href="tel:(228)%20660-0000" value="+12286600000" target="_blank" rel="nofollow">2286600000</a> 12.9788100000 7.3516000000</div><div> Au 10.2457000000 14.<a href="tel:(414)%20710-0000" value="+14147100000" target="_blank" rel="nofollow">4147100000</a> -0.2946300000</div><div> Au 10.<a href="tel:(757)%20370-0000" value="+17573700000" target="_blank" rel="nofollow">7573700000</a> 15.8665700000 4.7795700000</div><div> Au 13.<a href="tel:(252)%20270-0000" value="+12522700000" target="_blank" rel="nofollow">2522700000</a> 14.4098500000 4.7833600000</div><div> Au <a href="tel:(724)%20230-0000" value="+17242300000" target="_blank" rel="nofollow">11.7242300000</a> 14.4131600000 2.2820900000</div><div> Au 14.2213300000 15.<a href="tel:(876)%20460-0000" value="+18764600000" target="_blank" rel="nofollow">8764600000</a> 2.2843200000</div><div> Au 12.7440500000 15.<a href="tel:(865)%20760-0000" value="+18657600000" target="_blank" rel="nofollow">8657600000</a> -0.2975300000</div><div> Au 9.<a href="tel:(732)%20510-0000" value="+17325100000" target="_blank" rel="nofollow">7325100000</a> 14.4141500000 7.3575200000</div><div> Au 12.<a href="tel:(228)%20730-0000" value="+12287300000" target="_blank" rel="nofollow">2287300000</a> 15.8634000000 7.3624900000</div><div> Au 15.<a href="tel:(240)%20840-0000" value="+12408400000" target="_blank" rel="nofollow">2408400000</a> -0.0042100000 -0.2931700000</div><div> Au 15.7500100000 1.4670200000 4.<a href="tel:(778)%20270-0000" value="+17782700000" target="_blank" rel="nofollow">7782700000</a></div><div> Au 18.2459000000 -0.0162900000 4.7834700000</div><div> Au 16.<a href="tel:(718)%20330-0000" value="+17183300000" target="_blank" rel="nofollow">7183300000</a> -0.0212100000 2.2843000000</div><div> Au 19.2141900000 1.4624700000 2.2842300000</div><div> Au 17.<a href="tel:(737)%20980-0000" value="+17379800000" target="_blank" rel="nofollow">7379800000</a> 1.4438900000 -0.2808700000</div><div> Au 14.7285700000 -0.0054600000 7.<a href="tel:(351)%20210-0000" value="+13512100000" target="_blank" rel="nofollow">3512100000</a></div><div> Au 17.2261400000 1.4442100000 7.3521900000</div><div> Au 15.2426300000 2.8791900000 -0.2989800000</div><div> Au 15.7483600000 4.3452800000 4.7765700000</div><div> Au 18.<a href="tel:(249)%20590-0000" value="+12495900000" target="_blank" rel="nofollow">2495900000</a> 2.8673100000 4.7785300000</div><div> Au 16.<a href="tel:(714)%20660-0000" value="+17146600000" target="_blank" rel="nofollow">7146600000</a> 2.8649200000 2.2836400000</div><div> Au 19.<a href="tel:(213)%20210-0000" value="+12132100000" target="_blank" rel="nofollow">2132100000</a> 4.3433900000 2.2809300000</div><div> Au 17.7391000000 4.3310200000 -0.2842300000</div><div> Au 14.7305400000 2.<a href="tel:(877)%20730-0000" value="+18777300000" target="_blank" rel="nofollow">8777300000</a> 7.3558300000</div><div> Au 17.<a href="tel:(226)%20920-0000" value="+12269200000" target="_blank" rel="nofollow">2269200000</a> 4.3310000000 7.3491800000</div><div> Au 15.2417200000 5.<a href="tel:(763)%20600-0000" value="+17636000000" target="_blank" rel="nofollow">7636000000</a> -0.2936100000</div><div> Au 15.<a href="tel:(747)%20770-0000" value="+17477700000" target="_blank" rel="nofollow">7477700000</a> 7.2221700000 4.7799700000</div><div> Au 18.<a href="tel:(248)%20410-0000" value="+12484100000" target="_blank" rel="nofollow">2484100000</a> 5.7478800000 4.7800300000</div><div> Au 16.<a href="tel:(717)%20330-0000" value="+17173300000" target="_blank" rel="nofollow">7173300000</a> 5.7510100000 2.2821700000</div><div> Au 19.<a href="tel:(213)%20670-0000" value="+12136700000" target="_blank" rel="nofollow">2136700000</a> 7.2233700000 2.2839000000</div><div> Au 17.<a href="tel:(740)%20310-0000" value="+17403100000" target="_blank" rel="nofollow">7403100000</a> 7.2179400000 -0.2919700000</div><div> Au 14.7293600000 5.<a href="tel:(762)%20330-0000" value="+17623300000" target="_blank" rel="nofollow">7623300000</a> 7.3570700000</div><div> Au 17.<a href="tel:(225)%20500-0000" value="+12255000000" target="_blank" rel="nofollow">2255000000</a> 7.2178400000 7.3556300000</div><div> Au 15.<a href="tel:(240)%20290-0000" value="+12402900000" target="_blank" rel="nofollow">2402900000</a> 8.6469800000 -0.2873300000</div><div> Au 15.<a href="tel:(747)%20780-0000" value="+17477800000" target="_blank" rel="nofollow">7477800000</a> 10.1037100000 4.7816000000</div><div> Au 18.<a href="tel:(246)%20430-0000" value="+12464300000" target="_blank" rel="nofollow">2464300000</a> 8.6269000000 4.7833500000</div><div> Au 16.<a href="tel:(720)%20670-0000" value="+17206700000" target="_blank" rel="nofollow">7206700000</a> 8.6350400000 2.2844500000</div><div> Au 19.<a href="tel:(215)%20420-0000" value="+12154200000" target="_blank" rel="nofollow">2154200000</a> 10.1080800000 2.2843800000</div><div> Au 17.7397500000 10.1008700000 -0.2920000000</div><div> Au 14.7270500000 8.6491000000 7.<a href="tel:(360)%20850-0000" value="+13608500000" target="_blank" rel="nofollow">3608500000</a></div><div> Au 17.<a href="tel:(225)%20280-0000" value="+12252800000" target="_blank" rel="nofollow">2252800000</a> 10.1021600000 7.3535000000</div><div> Au 15.<a href="tel:(239)%20920-0000" value="+12399200000" target="_blank" rel="nofollow">2399200000</a> 11.5293700000 -0.2917400000</div><div> Au 15.7483200000 12.9926200000 4.7800200000</div><div> Au 18.2450300000 <a href="tel:(510)%20520-0000" value="+15105200000" target="_blank" rel="nofollow">11.5105200000</a> 4.7811000000</div><div> Au 16.7224500000 11.5180900000 2.2849600000</div><div> Au 19.<a href="tel:(218)%20290-0000" value="+12182900000" target="_blank" rel="nofollow">2182900000</a> 12.9957500000 2.2828200000</div><div> Au 17.7383400000 12.<a href="tel:(980)%20890-0000" value="+19808900000" target="_blank" rel="nofollow">9808900000</a> -0.2915800000</div><div> Au 14.<a href="tel:(725)%20950-0000" value="+17259500000" target="_blank" rel="nofollow">7259500000</a> 11.5328900000 7.3609400000</div><div> Au 17.<a href="tel:(224)%20520-0000" value="+12245200000" target="_blank" rel="nofollow">2245200000</a> 12.9817200000 7.3509600000</div><div> Au 15.<a href="tel:(239)%20450-0000" value="+12394500000" target="_blank" rel="nofollow">2394500000</a> 14.4136300000 -0.2923600000</div><div> Au 15.7498200000 15.8844100000 4.7801400000</div><div> Au 18.2433800000 14.3993700000 4.<a href="tel:(782)%20360-0000" value="+17823600000" target="_blank" rel="nofollow">7823600000</a></div><div> Au 16.7225800000 14.3991200000 2.<a href="tel:(283)%20360-0000" value="+12833600000" target="_blank" rel="nofollow">2833600000</a></div><div> Au 19.<a href="tel:(217)%20540-0000" value="+12175400000" target="_blank" rel="nofollow">2175400000</a> 15.8815900000 2.2859200000</div><div> Au 17.<a href="tel:(737)%20630-0000" value="+17376300000" target="_blank" rel="nofollow">7376300000</a> 15.8621400000 -0.2886500000</div><div> Au 14.7261100000 14.<a href="tel:(414)%20480-0000" value="+14144800000" target="_blank" rel="nofollow">4144800000</a> 7.3529300000</div><div> Au 17.<a href="tel:(224)%20270-0000" value="+12242700000" target="_blank" rel="nofollow">2242700000</a> 15.8615800000 7.3555200000</div><div> F 5.4915518479 9.9584086685 11.3380506553</div><div> O 12.9820404657 10.<a href="tel:(564)%20663-3209" value="+15646633209" target="_blank" rel="nofollow">5646633209</a> 11.7934314605</div><div> F 5.5581596865 9.6972988969 14.<a href="tel:(352)%20960-1736" value="+13529601736" target="_blank" rel="nofollow">3529601736</a></div><div> O 10.<a href="tel:(747)%20890-4985" value="+17478904985" target="_blank" rel="nofollow">7478904985</a> 9.6153489502 12.3486637073</div><div> F 12.5431043747 9.5230277972 13.9613764329</div><div> S 12.<a href="tel:(202)%20724-3494" value="+12027243494" target="_blank" rel="nofollow">2027243494</a> 9.5029539518 12.3660225715</div><div> S 5.<a href="tel:(661)%20290-1725" value="+16612901725" target="_blank" rel="nofollow">6612901725</a> 8.3312547216 11.3036458117</div><div> S 5.8380122161 8.1155367523 14.0945967990</div><div> Na 8.<a href="tel:(936)%20906-4846" value="+19369064846" target="_blank" rel="nofollow">9369064846</a> 8.1316149245 12.4996145514</div><div> O 7.2920911988 8.0418496377 14.0644416034</div><div> O 7.0965589071 8.1711736201 11.0826972262</div><div> N 5.0940409058 7.<a href="tel:(860)%20978-1691" value="+18609781691" target="_blank" rel="nofollow">8609781691</a> 12.7029005364</div><div> O 4.7673240866 7.8839282840 10.2651129913</div><div> O 5.1306261009 7.4288979544 15.1349384067</div><div> N 12.<a href="tel:(810)%20365-8320" value="+18103658320" target="_blank" rel="nofollow">8103658320</a> 8.1070455320 11.8974925441</div><div> S 12.1657765954 6.<a href="tel:(705)%20642-1484" value="+17056421484" target="_blank" rel="nofollow">7056421484</a> 12.2907655891</div><div> O 10.<a href="tel:(708)%20355-4937" value="+17083554937" target="_blank" rel="nofollow">7083554937</a> 6.6372390648 12.2661688965</div><div> F 12.4922245519 6.<a href="tel:(573)%20574-0411" value="+15735740411" target="_blank" rel="nofollow">5735740411</a> 13.8865980300</div><div> O 12.9160034112 5.6563446615 <a href="tel:(658)%20751-4508" value="+16587514508" target="_blank" rel="nofollow">11.6587514508</a></div><div> &END COORD</div><div> &KIND Au</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH </div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &KIND F</div><div> BASIS_SET TZVP-MOLOPT-GTH </div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND S</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND Na</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &CONSTRAINT</div><div> &FIXED_ATOMS</div><div> COMPONENTS_TO_FIX XYZ</div><div> LIST 1..192 </div><div> &END FIXED_ATOMS</div><div> &END CONSTRAINT</div><div> &GEO_OPT</div><div> OPTIMIZER LBFGS</div><div> MAX_ITER 300</div><div> &END GEO_OPT</div><div> &END MOTION</div><div> </div></div><div><br></div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To 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