BHS (Bachelet-Hamann-Schlueter) may be hard, but the two, S and As, that appear in the list, aren't. H and C are also not especially hard. Flourine is by far the hardest, because 1) 2p states of F are notoriously hard, and 2) HGH (Hartwigsen-Goedecker-Hutter) pseudopotentials are typically hard. Anyway: interesting physical quantities typically converge much better than absolut energies.
Paolo On Thu, Nov 12, 2015 at 11:03 AM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Stephan > If I remember well, the BHS pseudopotentials used to be very hard, even if > at 320 Ry you might almost converge all-electron calculations! However, in > my opinion, you might try with a small system (e.g., CH4, AsH3 or SF6 with > your PPs) to see when the TDDFT or GW results obtained with yambo do not > change anymore with the ecutwfc cutoff. It could turn out that your > convergence criterion is too tight, and that stable eigenvalues (they > usually > converge faster than total energy), are enough in your case. > HTH > Giuseppe > > On Thursday, November 12, 2015 10:19:17 AM Ludwig, Stephan wrote: > > Hi, > > > > I have the problem that I want to simulate an organic conductor. > > > > I'm looking for convergence of the total energy with respect to the > ecutwfc. > > > > In the end I want to do optical investigations with the yambo program. > > > > As a criterion for convergence I decided to choose a total energy > difference of less than one meV per atom between two scf calculations. > > > > > > > > > > ecutwfc tot energy (Ry) tot energy per atom (Ry) tot energy > per Atom in eV > > 80 -3173,1197 -13,4454224576 -182,9342903348 > > 90 -3178,8757 -13,4698122881 -183,2661308812 > > 100 -3183,225 -13,4882415254 -183,5168734262 > > 120 -3189,049 -13,5129194915 -183,852634257 > > 140 -3192,482 -13,5274661017 -184,0505509693 > > 160 -3194,507 -13,5360466102 -184,1672947335 > > 180 -3195,727 -13,5412161017 -184,2376292482 > > 200 -3196,459 -13,5443177966 -184,279829957 > > 220 -3197,176 -13,5473559322 -184,3211658972 > > 240 -3197,176 -13,5473559322 -184,3211658972 > > 260 -3197,34 -13,5480508475 -184,3306207008 > > 280 -3197,446 -13,5485 -184,3367317324 > > 300 -3197,501 -13,5487330508 -184,3399025507 > > 320 -3197,5499 -13,5489402542 -184,3427216964 > > > > > > As you see I can't reach the convergence criterion. > > > > As I understood the ecutwfc which is suitable depends on the used > pseudopotentials. > > > > I used these ones from the QE-database: > > > > > > > > H 1.00790 H.pz-vbc.UPF > > C 12.01100 C.pz-vbc.UPF > > F 18.98800 F.pz-hgh.UPF > > S 32.06500 S.pz-bhs.UPF > > As 74.92200 As.pz-bhs.UPF > > > > > > > > Does anybody knows which one causes the necessity of such a high ecutwfc? > > > > Can anybody supply or suggest more suitable pseudos? > > > > > > > > Thanks and regards > > > > > > > > Stephan > > > > > > > > The input file I use looks like this: > > > > > > > > &CONTROL > > title = 'etot_vs_ecutwfc' , > > calculation = 'scf' , > > max_seconds = 5.D+5, > > restart_mode = 'from_scratch', > > wf_collect = .TRUE., > > outdir = './' , > > wfcdir = './' , > > pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' , > > prefix = 'MeDH-TTPetot_vs_ecutwfc' , > > / > > &SYSTEM > > ibrav = -12, > > A = 32.783 , > > B = 7.995 , > > C = 11.170 , > > cosAB = 0 , > > cosAC = -0.132602381688 , > > cosBC = 0 , > > nat = 236, > > ntyp = 5, > > ecutwfc = 280 , > > occupations = 'smearing' , > > degauss = 0.02 , > > force_symmorphic = .TRUE., > > smearing = 'gaussian' , > > exxdiv_treatment = 'gygi-baldereschi' , > > / > > &ELECTRONS > > conv_thr = 1.0D-8 > > / > > ATOMIC_SPECIES > > H 1.00790 H.pz-vbc.UPF > > C 12.01100 C.pz-vbc.UPF > > F 18.98800 F.pz-hgh.UPF > > S 32.06500 S.pz-bhs.UPF > > As 74.92200 As.pz-bhs.UPF > > ATOMIC_POSITIONS angstroms > > S 5.52835 0.29521 2.16999 > > S 21.91985 4.29246 2.16999 > > S 4.78777 7.69929 7.70567 > > S 21.17927 3.70204 7.70567 > > S 8.91117 6.37745 3.91040 > > S 25.30267 2.38020 3.91040 > > S 8.17058 1.61705 9.44608 > > S 24.56208 5.61430 9.44608 > > S 8.53628 0.30838 1.68728 > > S 24.92778 4.30563 1.68728 > > S 7.79569 7.68612 7.22296 > > S 24.18719 3.68887 7.22296 > > S 5.91488 6.35256 4.41083 > > S 22.30638 2.35531 4.41083 > > S 5.17429 1.64194 9.94651 > > S 21.56579 5.63919 9.94651 > > As 31.25307 7.42312 4.40640 > > As 14.86156 3.42587 4.40640 > > As 30.51248 0.57138 9.94208 > > As 14.12098 4.56863 9.94208 > > S 22.77175 0.24544 7.42335 > > S 6.38025 4.24269 7.42335 > > S 23.51233 7.74906 1.88767 > > S 7.12083 3.75181 1.88767 > > S 22.41272 6.31548 5.17143 > > S 6.02122 2.31823 5.17143 > > S 21.67213 1.67902 10.70711 > > S 5.28063 5.67627 10.70711 > > S 19.75130 0.27959 7.86510 > > S 3.35980 4.27684 7.86510 > > S 20.49188 7.71491 2.32941 > > S 4.10038 3.71766 2.32941 > > S 19.39879 6.33792 5.62425 > > S 3.00729 2.34067 5.62425 > > S 20.13937 1.65658 0.08857 > > S 3.74787 5.65383 0.08857 > > S 25.96310 0.08881 6.99046 > > S 9.57160 4.08606 6.99046 > > S 26.70368 7.90569 1.45478 > > S 10.31218 3.90844 1.45478 > > S 25.56056 6.28376 4.68983 > > S 9.16906 2.28651 4.68983 > > S 24.81997 1.71074 10.22551 > > S 8.42848 5.70799 10.22551 > > S 12.08748 6.57702 3.54505 > > S 28.47898 2.57977 3.54505 > > S 11.34689 1.41748 9.08073 > > S 27.73839 5.41473 9.08073 > > S 11.74373 0.68898 1.53781 > > S 28.13523 4.68623 1.53781 > > S 11.00315 7.30552 7.07349 > > S 27.39465 3.30827 7.07349 > > C 2.50124 7.97352 2.72134 > > C 18.89274 3.97627 2.72134 > > C 1.76066 0.02098 8.25702 > > C 18.15215 4.01823 8.25702 > > H 2.98979 0.63970 2.22534 > > H 19.38129 4.63695 2.22534 > > H 2.24920 7.35480 7.76102 > > H 18.64071 3.35755 7.76102 > > H 1.85588 0.41427 3.28266 > > H 18.24738 4.41152 3.28266 > > H 1.11530 7.58023 8.81834 > > H 17.50680 3.58298 8.81834 > > H 2.05231 7.38359 2.11352 > > H 18.44381 3.38634 2.11352 > > H 1.31173 0.61091 7.64920 > > H 17.70323 4.60816 7.64920 > > F 32.09159 6.20228 3.55280 > > F 15.70009 2.20503 3.55280 > > F 31.35101 1.79222 9.08848 > > F 14.95951 5.78947 9.08848 > > F 31.99917 0.61481 3.45094 > > F 15.60767 4.61206 3.45094 > > F 31.25859 7.37969 8.98662 > > F 14.86709 3.38244 8.98662 > > F 30.39326 0.65482 5.22458 > > F 14.00176 4.65207 5.22458 > > F 29.65268 7.33968 10.76026 > > F 13.26118 3.34243 10.76026 > > F 30.47339 6.23106 5.35854 > > F 14.08189 2.23381 5.35854 > > F 29.73280 1.76344 10.89422 > > F 13.34130 5.76069 10.89422 > > F 29.96030 7.30601 3.28598 > > F 13.56880 3.30876 3.28598 > > F 29.21972 0.68849 8.82166 > > F 12.82821 4.68574 8.82166 > > F -0.26088 7.52461 5.52461 > > F 16.13062 3.52736 5.52461 > > F -1.00147 0.46989 11.06029 > > F 15.39003 4.46714 11.06029 > > C 4.77264 7.25965 3.40666 > > C 21.16414 3.26240 3.40666 > > C 4.03205 0.73485 8.94234 > > C 20.42355 4.73210 8.94234 > > C 7.12868 7.79932 2.56191 > > C 23.52018 3.80207 2.56191 > > C 6.38809 0.19518 8.09759 > > C 22.77959 4.19243 8.09759 > > C 24.86295 7.22306 5.97079 > > C 8.47145 3.22581 5.97079 > > C 25.60353 0.77144 0.43510 > > C 9.21203 4.76869 0.43510 > > C 18.61690 7.45190 6.77235 > > C 2.22540 3.45465 6.77235 > > C 19.35749 0.54260 1.23667 > > C 2.96599 4.53985 1.23667 > > C 11.00638 7.55584 2.60731 > > C 27.39788 3.55859 2.60731 > > C 10.26580 0.43866 8.14299 > > C 26.65730 4.43591 8.14299 > > C 9.65436 7.44215 2.72245 > > C 26.04587 3.44490 2.72245 > > C 8.91378 0.55235 8.25813 > > C 25.30528 4.54960 8.25813 > > C 16.66566 0.56358 7.82192 > > C 0.27416 4.56083 7.82192 > > C 17.40624 7.43092 2.28624 > > C 1.01474 3.43367 2.28624 > > H 17.33387 0.90270 8.42088 > > H 0.94237 4.89995 8.42088 > > H 18.07446 7.09180 2.88520 > > H 1.68295 3.09455 2.88520 > > H 15.99844 0.08734 8.32234 > > H -0.39307 4.08459 8.32234 > > H 16.73902 7.90716 2.78666 > > H 0.34752 3.90991 2.78666 > > H 16.25380 1.29452 7.35581 > > H -0.13770 5.29177 7.35581 > > H 16.99438 6.69998 1.82013 > > H 0.60288 2.70273 1.82013 > > C 2.84149 6.31548 4.62008 > > C 19.23299 2.31823 4.62008 > > C 2.10091 1.67902 10.15576 > > C 18.49241 5.67627 10.15576 > > H 3.50975 5.72019 4.96440 > > H 19.90125 1.72294 4.96440 > > H 2.76917 2.27431 10.50008 > > H 19.16067 6.27156 10.50008 > > H 2.12009 5.80314 4.23922 > > H 18.51159 1.80589 4.23922 > > H 1.37951 2.19136 9.77491 > > H 17.77101 6.18861 9.77491 > > H 2.49999 6.86149 5.33308 > > H 18.89149 2.86424 5.33308 > > H 1.75941 1.13301 10.86876 > > H 18.15091 5.13026 10.86876 > > C 16.35379 6.90785 5.93536 > > C -0.03771 2.91060 5.93536 > > C 17.09438 1.08665 0.39968 > > C 0.70288 5.08390 0.39968 > > H 16.84589 6.32182 5.35300 > > H 0.45439 2.32457 5.35300 > > H 16.10531 1.67268 10.88868 > > H -0.28619 5.66993 10.88868 > > H 15.86389 7.54510 5.40947 > > H -0.52761 3.54785 5.40947 > > H 15.12331 0.44940 10.94515 > > H -1.26819 4.44665 10.94515 > > H 15.74245 6.39404 6.46678 > > H -0.64905 2.39679 6.46678 > > H 16.48303 1.60046 0.93110 > > H 0.09153 5.59771 0.93110 > > C 17.30660 7.62854 6.82992 > > C 0.91510 3.63129 6.82992 > > C 18.04719 0.36596 1.29424 > > C 1.65569 4.36321 1.29424 > > C 3.44486 7.19037 3.56498 > > C 19.83636 3.19312 3.56498 > > C 2.70427 0.80413 9.10066 > > C 19.09577 4.80138 9.10066 > > C 7.30907 6.93029 3.56166 > > C 23.70057 2.93304 3.56166 > > C 6.56849 1.06421 9.09734 > > C 22.95999 5.06146 9.09734 > > C 23.51465 7.25282 6.17782 > > C 7.12315 3.25557 6.17782 > > C 24.25523 0.74168 0.64214 > > C 7.86373 4.73893 0.64214 > > C 21.16001 7.74028 6.99710 > > C 4.76851 3.74303 6.99710 > > C 21.90060 0.25422 1.46142 > > C 5.50910 4.25147 1.46142 > > C 21.00252 6.87857 5.99071 > > C 4.61102 2.88132 5.99071 > > C 21.74310 1.11593 0.45503 > > C 5.35160 5.11318 0.45503 > > C 27.41664 7.76370 5.98186 > > C 11.02514 3.76645 5.98186 > > C 28.15722 0.23080 0.44618 > > C 11.76572 4.22805 0.44618 > > H 27.59489 0.54455 5.42718 > > H 11.20339 4.54180 5.42718 > > H 26.85431 7.44995 10.96286 > > H 10.46280 3.45270 10.96286 > > H 28.18126 7.63147 6.56310 > > H 11.78976 3.63422 6.56310 > > H 28.92184 0.36303 1.02742 > > H 12.53034 4.36028 1.02742 > > C 27.26323 6.60922 5.13933 > > C 10.87173 2.61197 5.13933 > > C 26.52265 1.38528 10.67501 > > C 10.13115 5.38253 10.67501 > > H 27.61795 5.83339 5.59879 > > H 11.22645 1.83614 5.59879 > > H 28.35854 2.16111 0.06311 > > H 11.96704 6.15836 0.06311 > > H 27.78169 6.73853 4.33001 > > H 11.39019 2.74128 4.33001 > > H 27.04111 1.25597 9.86569 > > H 10.64961 5.25322 9.86569 > > C 13.44202 0.18298 1.85556 > > C 29.83352 4.18023 1.85556 > > C 12.70144 7.81152 7.39124 > > C 29.09294 3.81427 7.39124 > > H 13.72839 7.55876 1.16581 > > H 30.11989 3.56151 1.16581 > > H 12.98780 0.43574 6.70150 > > H 29.37930 4.43299 6.70150 > > H 14.02273 0.95930 1.82235 > > H 30.41423 4.95655 1.82235 > > H 13.28214 7.03520 7.35803 > > H 29.67364 3.03795 7.35803 > > C 13.55775 7.53144 3.17416 > > C 29.94925 3.53419 3.17416 > > C 12.81716 0.46306 8.70984 > > C 29.20866 4.46031 8.70984 > > H 13.68661 0.21518 3.85616 > > H 30.07811 4.21243 3.85616 > > H 12.94602 7.77932 9.39184 > > H 29.33752 3.78207 9.39184 > > H 14.33307 6.94883 3.18191 > > H 30.72457 2.95158 3.18191 > > H 13.59248 1.04567 8.71759 > > H 29.98398 5.04292 8.71759 > > K_POINTS automatic > > 1 2 2 0 0 0 > > > > > > > > > > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ègaux en droits. 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