Hello These are your axes 0.000000000000000 3.000000000000000 0.000000000000000 1.000000000000000 -0.000000000000000 -2.539341738883929 8.550000000000001 0.000000000000000 0.000000000000000
And this is the complaint of the code 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!! Your surface is in the ZY plane. You need to reorient your system so that the surface stays in the XY plane. You might still have problems, though, because the out of plane lattice vector is not orthogonal to the surface. Pietro From: users <[email protected]> On Behalf Of Léon Luntadila Lufungula Sent: Thursday, December 1, 2022 12:13 PM To: [email protected] Subject: [QE-users] Applying assume_isolated="2D" to modified anatase surface Dear QE users, I recently learned that you have to apply a dipole correction when adsorbing molecules onto a surface when working under PBC. I know you can do this manually via the dipfield option, but the assume_isolated=”2D” option should have the same effect with the added benefit of truncating the Coulomb interaction in the z-direction. I have tried to re-do one of my calculations with this option enabled but I get the following error: 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine vloc_of_g (1): 2D cutoff is smaller than pseudo cutoff radius: increase interlayer distance (or see Modules/read_pseudo.f90) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Can somebody tell me how I can get this to work in my system? I don’t see how my material is not in the X-Y plane when looking at my structure. Could it be a problem because my cell is not orthogonal? I don’t know if attachments work, so I’ll add my input description here (I only added the assume_isolated=”2D” flag compared to the original calculation): &CONTROL calculation = 'relax' restart_mode = 'from_scratch' prefix = 'a101-3mppa-md1-2d' pseudo_dir = '/data/antwerpen/206/vsc20615/temp/quantumespresso/PSEUDOPOTENTIALS' outdir = '/scratch/antwerpen/206/vsc20615/quantumespresso/a101-3mppa-md1-2d' nstep = 200 verbosity = 'high' / &SYSTEM ibrav = 0 A = 3.77449 nat = 125 ntyp = 6 ecutwfc = 60 ecutrho = 600 spline_ps = .true. vdw_corr = "grimme-d2" assume_isolated = "2D" ! nr1 = 180 ! nr2 = 160 ! nr3 = 480 / &ELECTRONS electron_maxstep = 500 diagonalization = 'david' conv_thr = 1.0d-10 mixing_beta = 0.70 / &IONS ion_dynamics = 'bfgs' / ATOMIC_SPECIES C 12.0107 C.wc-n-kjpaw_psl.1.0.0.UPF H 1.0079 H.wc-kjpaw_psl.1.0.0.UPF O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF P 30.973761 P.wc-n-kjpaw_psl.1.0.0.UPF S 32.0600 S.wc-n-kjpaw_psl.1.0.0.UPF Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Ti 0.000000000 0.000000000 0.026316000 0 0 0 Ti 0.666667000 0.000000000 0.026316000 0 0 0 Ti 0.333333000 0.000000000 0.026316000 0 0 0 Ti 0.166667000 0.500000000 0.026316000 0 0 0 Ti 0.500000000 0.500000000 0.026316000 0 0 0 Ti 0.833333000 0.500000000 0.026316000 0 0 0 Ti 0.000824658 0.992331197 0.264938249 Ti 0.334135046 0.995049704 0.264624893 Ti 0.667613401 0.992398327 0.264893895 Ti 0.168926625 0.489197175 0.261993802 Ti 0.499777376 0.489341171 0.261832125 Ti 0.834286595 0.493562288 0.264858957 Ti 0.000057357 0.987892876 0.144759568 Ti 0.333795375 0.994450512 0.144007883 Ti 0.667723487 0.987841633 0.144749798 Ti 0.167624322 0.486336635 0.144288179 Ti 0.833927173 0.487390518 0.144773288 Ti 0.500148725 0.486358394 0.144260258 Ti 0.000460100 0.237804472 0.170484800 Ti 0.667233312 0.237885209 0.170448961 Ti 0.333852171 0.235526018 0.175041344 Ti 0.168398115 0.741530329 0.169439965 Ti 0.499182489 0.741792231 0.169370400 Ti 0.833844439 0.738095532 0.170226827 Ti 0.000000000 0.250000000 0.055556000 0 0 0 Ti 0.333333000 0.250000000 0.055556000 0 0 0 Ti 0.666667000 0.250000000 0.055556000 0 0 0 Ti 0.166667000 0.750000000 0.055556000 0 0 0 Ti 0.833333000 0.750000000 0.055556000 0 0 0 Ti 0.500000000 0.750000000 0.055556000 0 0 0 Ti -0.000849135 0.241620902 0.283991654 Ti 0.334211578 0.229486912 0.294789499 Ti 0.669259871 0.241661770 0.283943878 Ti 0.167941078 0.743027462 0.282833203 Ti 0.500298838 0.743518834 0.282674577 Ti 0.834126861 0.742296000 0.283914549 O 0.000000000 0.792604000 0.050573000 0 0 0 O 0.666667000 0.792604000 0.050573000 0 0 0 O 0.333333000 0.792604000 0.050573000 0 0 0 O 0.166667000 0.292603000 0.050573000 0 0 0 O 0.500000000 0.292603000 0.050573000 0 0 0 O 0.833333000 0.292603000 0.050573000 0 0 0 O 0.000999902 0.783997574 0.290644302 O 0.334194354 0.782131036 0.289864123 O 0.667315797 0.784210346 0.290600729 O 0.165022435 0.285293931 0.288688459 O 0.503402803 0.285414366 0.288633679 O 0.834202275 0.284726475 0.291829067 O 0.000328547 0.782573684 0.166458648 O 0.333763074 0.782094072 0.166486451 O 0.667375878 0.782525490 0.166428258 O 0.167196314 0.280774534 0.168158388 O 0.833857737 0.281487490 0.166486492 O 0.500533758 0.280806577 0.168126558 O 0.000646472 0.446942502 0.148138954 O 0.667028635 0.447056244 0.148130898 O 0.333832262 0.446912009 0.149006038 O 0.167435932 0.948443020 0.148023522 O 0.500160423 0.948420706 0.147970167 O 0.833815451 0.948371263 0.148089448 O 0.000000000 0.457396000 0.031299000 0 0 0 O 0.333333000 0.457396000 0.031299000 0 0 0 O 0.666667000 0.457396000 0.031299000 0 0 0 O 0.166667000 0.957398000 0.031298000 0 0 0 O 0.833333000 0.957398000 0.031298000 0 0 0 O 0.500000000 0.957398000 0.031298000 0 0 0 O 0.000182502 0.455103259 0.265406655 O 0.334217463 0.454182236 0.265386721 O 0.668275913 0.455113562 0.265283540 O 0.167329550 0.952869715 0.266041159 O 0.500976826 0.953007465 0.266063759 O 0.834173758 0.954309912 0.266193670 O 0.167225159 0.528205014 0.079851481 O 0.833501149 0.528933548 0.079684771 O 0.499798809 0.528195196 0.079854300 O 0.000112744 0.028909917 0.079703966 O 0.333513512 0.029310025 0.079609205 O 0.666824884 0.028885840 0.079701780 O 0.168927393 0.552195069 0.311862455 O 0.500571116 0.552647575 0.311599738 O 0.834128121 0.554244676 0.312443095 O 0.001667002 0.053292910 0.312465752 O 0.334125750 0.041489697 0.314643237 O 0.666824841 0.053356919 0.312418201 O 0.167074901 0.534322574 0.197303614 O 0.500957026 0.534453287 0.197252476 O 0.834095888 0.534153834 0.197415660 O 0.000656870 0.033252329 0.197686285 O 0.667173613 0.033248085 0.197668359 O 0.334064313 0.032371261 0.198159864 O 0.001261584 0.194859151 0.119262607 O 0.666176302 0.194863415 0.119249014 O 0.333617170 0.195806181 0.120022086 O 0.166511195 0.693813129 0.119146228 O 0.833748973 0.694242339 0.119183090 O 0.500653091 0.693865672 0.119119289 O 0.000000000 0.207396000 0.002059000 0 0 0 O 0.333333000 0.207396000 0.002059000 0 0 0 O 0.666667000 0.207396000 0.002059000 0 0 0 O 0.166667000 0.707397000 0.002059000 0 0 0 O 0.500000000 0.707397000 0.002059000 0 0 0 O 0.833333000 0.707397000 0.002059000 0 0 0 O -0.002833921 0.208797549 0.233695444 O 0.334081147 0.205057932 0.237064131 O 0.671094794 0.208883738 0.233641915 O 0.165998811 0.710283185 0.232877352 O 0.501855504 0.710591340 0.232747947 O 0.834046683 0.710385014 0.233486355 P 0.337744915 0.299655874 0.389987571 O 0.334392761 0.232493133 0.354696138 O 0.454064087 0.383366154 0.386837757 H 0.475874889 0.456048986 0.354982614 O 0.224881710 0.388759446 0.387378347 H 0.199773273 0.457858542 0.355474070 C 0.338658788 0.171092313 0.445085474 H 0.258917787 0.106622145 0.448843615 H 0.415955064 0.103932102 0.447364310 C 0.343855835 0.236865735 0.480533751 H 0.421119565 0.306204721 0.474551370 H 0.264862358 0.301600934 0.478018945 C 0.351618891 0.124349150 0.526761244 H 0.432463886 0.062465297 0.529674497 H 0.274773960 0.054552295 0.532970920 S 0.354786587 0.207513983 0.567892849 H 0.359959849 0.088820581 0.604398345 CELL_PARAMETERS {alat} 0.000000000000000 3.000000000000000 0.000000000000000 1.000000000000000 -0.000000000000000 -2.539341738883929 8.550000000000001 0.000000000000000 0.000000000000000 K_POINTS {automatic} 2 2 1 1 1 0 Thanks in advance and kind regards, Léon Luntadila Lufungula PhD student University of Antwerp
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