[Pw_forum] Problems with high ecutwfc for a C H As F S containing compound
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Nov 12 11:03:40 CET 2015
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
>
>
>
>
>
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CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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Tel + 39 06 90672836 - Fax +39 06 90672316
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