<div dir="ltr">BHS (Bachelet-Hamann-Schlueter) may be hard, but the two, S and As, that appear in the list, aren't.<span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"> 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 (</span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Hartwigsen-Goedecker-Hutter) pseudopotentials are typically hard. Anyway: interesting physical quantities typically converge much better than absolut energies.</span><p style="padding:0px;margin:0px"><br><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"></span></p><p style="padding:0px;margin:0px"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Paolo<br></span></p></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Nov 12, 2015 at 11:03 AM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Stephan<br>
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<br>
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<br>
change anymore with the ecutwfc cutoff. It could turn out that your convergence criterion is too tight, and that stable eigenvalues (they usually<br>
converge faster than total energy), are enough in your case.<br>
HTH<br>
Giuseppe<br>
<div><div class="h5"><br>
On Thursday, November 12, 2015 10:19:17 AM Ludwig, Stephan wrote:<br>
> Hi,<br>
><br>
> I have the problem that I want to simulate an organic conductor.<br>
><br>
> I'm looking for convergence of the total energy with respect to the ecutwfc.<br>
><br>
> In the end I want to do optical investigations with the yambo program.<br>
><br>
> As a criterion for convergence I decided to choose a total energy difference of less than one meV per atom between two scf calculations.<br>
><br>
><br>
><br>
><br>
> ecutwfc tot energy (Ry) tot energy per atom (Ry) tot energy per Atom in eV<br>
> 80 -3173,1197 -13,4454224576 -182,9342903348<br>
> 90 -3178,8757 -13,4698122881 -183,2661308812<br>
> 100 -3183,225 -13,4882415254 -183,5168734262<br>
> 120 -3189,049 -13,5129194915 -183,852634257<br>
> 140 -3192,482 -13,5274661017 -184,0505509693<br>
> 160 -3194,507 -13,5360466102 -184,1672947335<br>
> 180 -3195,727 -13,5412161017 -184,2376292482<br>
> 200 -3196,459 -13,5443177966 -184,279829957<br>
> 220 -3197,176 -13,5473559322 -184,3211658972<br>
> 240 -3197,176 -13,5473559322 -184,3211658972<br>
> 260 -3197,34 -13,5480508475 -184,3306207008<br>
> 280 -3197,446 -13,5485 -184,3367317324<br>
> 300 -3197,501 -13,5487330508 -184,3399025507<br>
> 320 -3197,5499 -13,5489402542 -184,3427216964<br>
><br>
><br>
> As you see I can't reach the convergence criterion.<br>
><br>
> As I understood the ecutwfc which is suitable depends on the used pseudopotentials.<br>
><br>
> I used these ones from the QE-database:<br>
><br>
><br>
><br>
> H 1.00790 H.pz-vbc.UPF<br>
> C 12.01100 C.pz-vbc.UPF<br>
> F 18.98800 F.pz-hgh.UPF<br>
> S 32.06500 S.pz-bhs.UPF<br>
> As 74.92200 As.pz-bhs.UPF<br>
><br>
><br>
><br>
> Does anybody knows which one causes the necessity of such a high ecutwfc?<br>
><br>
> Can anybody supply or suggest more suitable pseudos?<br>
><br>
><br>
><br>
> Thanks and regards<br>
><br>
><br>
><br>
> Stephan<br>
><br>
><br>
><br>
> The input file I use looks like this:<br>
><br>
><br>
><br>
> &CONTROL<br>
> title = 'etot_vs_ecutwfc' ,<br>
> calculation = 'scf' ,<br>
> max_seconds = 5.D+5,<br>
> restart_mode = 'from_scratch',<br>
> wf_collect = .TRUE.,<br>
> outdir = './' ,<br>
> wfcdir = './' ,<br>
> pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,<br>
> prefix = 'MeDH-TTPetot_vs_ecutwfc' ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = -12,<br>
> A = 32.783 ,<br>
> B = 7.995 ,<br>
> C = 11.170 ,<br>
> cosAB = 0 ,<br>
> cosAC = -0.132602381688 ,<br>
> cosBC = 0 ,<br>
> nat = 236,<br>
> ntyp = 5,<br>
> ecutwfc = 280 ,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.02 ,<br>
> force_symmorphic = .TRUE.,<br>
> smearing = 'gaussian' ,<br>
> exxdiv_treatment = 'gygi-baldereschi' ,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.0D-8<br>
> /<br>
> ATOMIC_SPECIES<br>
> H 1.00790 H.pz-vbc.UPF<br>
> C 12.01100 C.pz-vbc.UPF<br>
> F 18.98800 F.pz-hgh.UPF<br>
> S 32.06500 S.pz-bhs.UPF<br>
> As 74.92200 As.pz-bhs.UPF<br>
> ATOMIC_POSITIONS angstroms<br>
> S 5.52835 0.29521 2.16999<br>
> S 21.91985 4.29246 2.16999<br>
> S 4.78777 7.69929 7.70567<br>
> S 21.17927 3.70204 7.70567<br>
> S 8.91117 6.37745 3.91040<br>
> S 25.30267 2.38020 3.91040<br>
> S 8.17058 1.61705 9.44608<br>
> S 24.56208 5.61430 9.44608<br>
> S 8.53628 0.30838 1.68728<br>
> S 24.92778 4.30563 1.68728<br>
> S 7.79569 7.68612 7.22296<br>
> S 24.18719 3.68887 7.22296<br>
> S 5.91488 6.35256 4.41083<br>
> S 22.30638 2.35531 4.41083<br>
> S 5.17429 1.64194 9.94651<br>
> S 21.56579 5.63919 9.94651<br>
> As 31.25307 7.42312 4.40640<br>
> As 14.86156 3.42587 4.40640<br>
> As 30.51248 0.57138 9.94208<br>
> As 14.12098 4.56863 9.94208<br>
> S 22.77175 0.24544 7.42335<br>
> S 6.38025 4.24269 7.42335<br>
> S 23.51233 7.74906 1.88767<br>
> S 7.12083 3.75181 1.88767<br>
> S 22.41272 6.31548 5.17143<br>
> S 6.02122 2.31823 5.17143<br>
> S 21.67213 1.67902 10.70711<br>
> S 5.28063 5.67627 10.70711<br>
> S 19.75130 0.27959 7.86510<br>
> S 3.35980 4.27684 7.86510<br>
> S 20.49188 7.71491 2.32941<br>
> S 4.10038 3.71766 2.32941<br>
> S 19.39879 6.33792 5.62425<br>
> S 3.00729 2.34067 5.62425<br>
> S 20.13937 1.65658 0.08857<br>
> S 3.74787 5.65383 0.08857<br>
> S 25.96310 0.08881 6.99046<br>
> S 9.57160 4.08606 6.99046<br>
> S 26.70368 7.90569 1.45478<br>
> S 10.31218 3.90844 1.45478<br>
> S 25.56056 6.28376 4.68983<br>
> S 9.16906 2.28651 4.68983<br>
> S 24.81997 1.71074 10.22551<br>
> S 8.42848 5.70799 10.22551<br>
> S 12.08748 6.57702 3.54505<br>
> S 28.47898 2.57977 3.54505<br>
> S 11.34689 1.41748 9.08073<br>
> S 27.73839 5.41473 9.08073<br>
> S 11.74373 0.68898 1.53781<br>
> S 28.13523 4.68623 1.53781<br>
> S 11.00315 7.30552 7.07349<br>
> S 27.39465 3.30827 7.07349<br>
> C 2.50124 7.97352 2.72134<br>
> C 18.89274 3.97627 2.72134<br>
> C 1.76066 0.02098 8.25702<br>
> C 18.15215 4.01823 8.25702<br>
> H 2.98979 0.63970 2.22534<br>
> H 19.38129 4.63695 2.22534<br>
> H 2.24920 7.35480 7.76102<br>
> H 18.64071 3.35755 7.76102<br>
> H 1.85588 0.41427 3.28266<br>
> H 18.24738 4.41152 3.28266<br>
> H 1.11530 7.58023 8.81834<br>
> H 17.50680 3.58298 8.81834<br>
> H 2.05231 7.38359 2.11352<br>
> H 18.44381 3.38634 2.11352<br>
> H 1.31173 0.61091 7.64920<br>
> H 17.70323 4.60816 7.64920<br>
> F 32.09159 6.20228 3.55280<br>
> F 15.70009 2.20503 3.55280<br>
> F 31.35101 1.79222 9.08848<br>
> F 14.95951 5.78947 9.08848<br>
> F 31.99917 0.61481 3.45094<br>
> F 15.60767 4.61206 3.45094<br>
> F 31.25859 7.37969 8.98662<br>
> F 14.86709 3.38244 8.98662<br>
> F 30.39326 0.65482 5.22458<br>
> F 14.00176 4.65207 5.22458<br>
> F 29.65268 7.33968 10.76026<br>
> F 13.26118 3.34243 10.76026<br>
> F 30.47339 6.23106 5.35854<br>
> F 14.08189 2.23381 5.35854<br>
> F 29.73280 1.76344 10.89422<br>
> F 13.34130 5.76069 10.89422<br>
> F 29.96030 7.30601 3.28598<br>
> F 13.56880 3.30876 3.28598<br>
> F 29.21972 0.68849 8.82166<br>
> F 12.82821 4.68574 8.82166<br>
> F -0.26088 7.52461 5.52461<br>
> F 16.13062 3.52736 5.52461<br>
> F -1.00147 0.46989 11.06029<br>
> F 15.39003 4.46714 11.06029<br>
> C 4.77264 7.25965 3.40666<br>
> C 21.16414 3.26240 3.40666<br>
> C 4.03205 0.73485 8.94234<br>
> C 20.42355 4.73210 8.94234<br>
> C 7.12868 7.79932 2.56191<br>
> C 23.52018 3.80207 2.56191<br>
> C 6.38809 0.19518 8.09759<br>
> C 22.77959 4.19243 8.09759<br>
> C 24.86295 7.22306 5.97079<br>
> C 8.47145 3.22581 5.97079<br>
> C 25.60353 0.77144 0.43510<br>
> C 9.21203 4.76869 0.43510<br>
> C 18.61690 7.45190 6.77235<br>
> C 2.22540 3.45465 6.77235<br>
> C 19.35749 0.54260 1.23667<br>
> C 2.96599 4.53985 1.23667<br>
> C 11.00638 7.55584 2.60731<br>
> C 27.39788 3.55859 2.60731<br>
> C 10.26580 0.43866 8.14299<br>
> C 26.65730 4.43591 8.14299<br>
> C 9.65436 7.44215 2.72245<br>
> C 26.04587 3.44490 2.72245<br>
> C 8.91378 0.55235 8.25813<br>
> C 25.30528 4.54960 8.25813<br>
> C 16.66566 0.56358 7.82192<br>
> C 0.27416 4.56083 7.82192<br>
> C 17.40624 7.43092 2.28624<br>
> C 1.01474 3.43367 2.28624<br>
> H 17.33387 0.90270 8.42088<br>
> H 0.94237 4.89995 8.42088<br>
> H 18.07446 7.09180 2.88520<br>
> H 1.68295 3.09455 2.88520<br>
> H 15.99844 0.08734 8.32234<br>
> H -0.39307 4.08459 8.32234<br>
> H 16.73902 7.90716 2.78666<br>
> H 0.34752 3.90991 2.78666<br>
> H 16.25380 1.29452 7.35581<br>
> H -0.13770 5.29177 7.35581<br>
> H 16.99438 6.69998 1.82013<br>
> H 0.60288 2.70273 1.82013<br>
> C 2.84149 6.31548 4.62008<br>
> C 19.23299 2.31823 4.62008<br>
> C 2.10091 1.67902 10.15576<br>
> C 18.49241 5.67627 10.15576<br>
> H 3.50975 5.72019 4.96440<br>
> H 19.90125 1.72294 4.96440<br>
> H 2.76917 2.27431 10.50008<br>
> H 19.16067 6.27156 10.50008<br>
> H 2.12009 5.80314 4.23922<br>
> H 18.51159 1.80589 4.23922<br>
> H 1.37951 2.19136 9.77491<br>
> H 17.77101 6.18861 9.77491<br>
> H 2.49999 6.86149 5.33308<br>
> H 18.89149 2.86424 5.33308<br>
> H 1.75941 1.13301 10.86876<br>
> H 18.15091 5.13026 10.86876<br>
> C 16.35379 6.90785 5.93536<br>
> C -0.03771 2.91060 5.93536<br>
> C 17.09438 1.08665 0.39968<br>
> C 0.70288 5.08390 0.39968<br>
> H 16.84589 6.32182 5.35300<br>
> H 0.45439 2.32457 5.35300<br>
> H 16.10531 1.67268 10.88868<br>
> H -0.28619 5.66993 10.88868<br>
> H 15.86389 7.54510 5.40947<br>
> H -0.52761 3.54785 5.40947<br>
> H 15.12331 0.44940 10.94515<br>
> H -1.26819 4.44665 10.94515<br>
> H 15.74245 6.39404 6.46678<br>
> H -0.64905 2.39679 6.46678<br>
> H 16.48303 1.60046 0.93110<br>
> H 0.09153 5.59771 0.93110<br>
> C 17.30660 7.62854 6.82992<br>
> C 0.91510 3.63129 6.82992<br>
> C 18.04719 0.36596 1.29424<br>
> C 1.65569 4.36321 1.29424<br>
> C 3.44486 7.19037 3.56498<br>
> C 19.83636 3.19312 3.56498<br>
> C 2.70427 0.80413 9.10066<br>
> C 19.09577 4.80138 9.10066<br>
> C 7.30907 6.93029 3.56166<br>
> C 23.70057 2.93304 3.56166<br>
> C 6.56849 1.06421 9.09734<br>
> C 22.95999 5.06146 9.09734<br>
> C 23.51465 7.25282 6.17782<br>
> C 7.12315 3.25557 6.17782<br>
> C 24.25523 0.74168 0.64214<br>
> C 7.86373 4.73893 0.64214<br>
> C 21.16001 7.74028 6.99710<br>
> C 4.76851 3.74303 6.99710<br>
> C 21.90060 0.25422 1.46142<br>
> C 5.50910 4.25147 1.46142<br>
> C 21.00252 6.87857 5.99071<br>
> C 4.61102 2.88132 5.99071<br>
> C 21.74310 1.11593 0.45503<br>
> C 5.35160 5.11318 0.45503<br>
> C 27.41664 7.76370 5.98186<br>
> C 11.02514 3.76645 5.98186<br>
> C 28.15722 0.23080 0.44618<br>
> C 11.76572 4.22805 0.44618<br>
> H 27.59489 0.54455 5.42718<br>
> H 11.20339 4.54180 5.42718<br>
> H 26.85431 7.44995 10.96286<br>
> H 10.46280 3.45270 10.96286<br>
> H 28.18126 7.63147 6.56310<br>
> H 11.78976 3.63422 6.56310<br>
> H 28.92184 0.36303 1.02742<br>
> H 12.53034 4.36028 1.02742<br>
> C 27.26323 6.60922 5.13933<br>
> C 10.87173 2.61197 5.13933<br>
> C 26.52265 1.38528 10.67501<br>
> C 10.13115 5.38253 10.67501<br>
> H 27.61795 5.83339 5.59879<br>
> H 11.22645 1.83614 5.59879<br>
> H 28.35854 2.16111 0.06311<br>
> H 11.96704 6.15836 0.06311<br>
> H 27.78169 6.73853 4.33001<br>
> H 11.39019 2.74128 4.33001<br>
> H 27.04111 1.25597 9.86569<br>
> H 10.64961 5.25322 9.86569<br>
> C 13.44202 0.18298 1.85556<br>
> C 29.83352 4.18023 1.85556<br>
> C 12.70144 7.81152 7.39124<br>
> C 29.09294 3.81427 7.39124<br>
> H 13.72839 7.55876 1.16581<br>
> H 30.11989 3.56151 1.16581<br>
> H 12.98780 0.43574 6.70150<br>
> H 29.37930 4.43299 6.70150<br>
> H 14.02273 0.95930 1.82235<br>
> H 30.41423 4.95655 1.82235<br>
> H 13.28214 7.03520 7.35803<br>
> H 29.67364 3.03795 7.35803<br>
> C 13.55775 7.53144 3.17416<br>
> C 29.94925 3.53419 3.17416<br>
> C 12.81716 0.46306 8.70984<br>
> C 29.20866 4.46031 8.70984<br>
> H 13.68661 0.21518 3.85616<br>
> H 30.07811 4.21243 3.85616<br>
> H 12.94602 7.77932 9.39184<br>
> H 29.33752 3.78207 9.39184<br>
> H 14.33307 6.94883 3.18191<br>
> H 30.72457 2.95158 3.18191<br>
> H 13.59248 1.04567 8.71759<br>
> H 29.98398 5.04292 8.71759<br>
> K_POINTS automatic<br>
> 1 2 2 0 0 0<br>
><br>
><br>
><br>
><br>
><br>
<br>
</div></div>********************************************************<br>
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<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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