Dear QE users, I'm new in QE. I'm trying to reproduce a paper published previously by the group I'm working with. I followed the Hands-on steps to create my input files and graphs. I performed vc-relax, SCF, NSCF, and DOS calculations (the files of the last three calculations are in the same folder and using the same outdir). However, I'm having a "problem" with my DOS results.
My SCF HOMO is 1.0535 My NSCF/DOS EFermi is 2.619 When I use the SCF HOMO value to adjust the column of the DOS table (within Gnuplot) the last (negative energy) peak is finishing close to 0 eV and the next peak (positive energy) is starting close to 5 eV, very similar to the behavior shown by the paper. On the other hand, by using the EFermi, as I saw in the Hands-on and other tutorials, Gnuplot pulls all the peaks more than 1 eV "behind". I know that the gap energy continues the same, but I thought the value that I should use to set the Gnuplot correctly was EFermi. Could someone, please, help me to understand what I'm doing wrong? I put the SCF file below since the other calculations have similar parameters (in the NSCF the occupations was set to tetrahedra_opt and the k-points to 4 4 4): *OBS: pseudopotentials were obtained from PseudoDojo (ONCVPSP 0.4.1 - stringent - PBE) &control title = 'aa', restart_mode = 'from_scratch', prefix = 'aa', pseudo_dir = '.', outdir = './outdir', calculation = 'scf', nstep = 1500, etot_conv_thr = 5.0D-7, forc_conv_thr = 1.0D-4, verbosity = 'high', / &system ibrav = 8, a = 13.48431, b = 7.48432, c = 5.07832, nat = 68, ntyp = 4, ecutwfc = 74, ecutrho = 296, input_dft = 'PBE', vdw_corr = 'ts', / &electrons electron_maxstep = 500, mixing_beta = 0.5, conv_thr = 1.0D-8, / &ions / &cell / ATOMIC_SPECIES C 12.011000 C.upf N 14.006700 N.upf O 15.999400 O.upf H 1.007900 H.upf ATOMIC_POSITIONS (angstrom) C 6.7449840880 1.2295048000 1.4832979096 C 5.3836784505 0.7179029366 1.9734407697 C 4.3225897212 1.8236813423 2.1137402242 C 3.9422727104 2.4608767688 0.7862183004 N 5.5353423132 0.0059389647 3.2735492416 O 7.6145484830 1.4477294077 2.3660616239 O 6.8733033993 1.4021772236 0.2352091076 O 3.2047834103 1.1541668555 2.6999923363 H 6.1287791971 0.5377833550 3.9558647363 H 4.6102669199 -0.1397683790 3.7128803803 H 5.9467458267 -0.9407096629 3.0868675914 H 4.9931768059 -0.0106394517 1.2595940057 H 4.7029369169 2.5973939680 2.8076767846 H 2.4106598932 1.7586880696 2.7917594682 H 3.0778149260 3.1175662601 0.9382242088 H 4.7576167541 3.0624207774 0.3731037113 H 3.6572162710 1.6992079877 0.0509592216 C -0.0028311376 6.2548189246 4.0224609045 C 1.3584744999 6.7664207880 4.5126037645 C 2.4195632293 5.6606423824 4.6529032190 C 2.7998802400 5.0234469558 3.3253812953 N 1.2068106372 7.4783847599 5.8127122365 O -0.8723955326 6.0365943169 4.9052246187 O -0.1311504489 6.0821465011 2.7743721024 O 3.5373695401 6.3301568692 5.2391553312 H 0.6133737533 6.9465403696 6.4950277312 H 2.1318860305 7.6240921036 6.2520433752 H 0.7954071237 8.4250333875 5.6260305862 H 1.7489761445 7.4949631763 3.7987570005 H 2.0392160335 4.8869297567 5.3468397794 H 4.3314930572 5.7256356550 5.3309224630 H 3.6643380244 4.3667574645 3.4773872036 H 1.9845361963 4.4219029473 2.9122667062 H 3.0849366794 5.7851157370 2.5901222164 C 13.4871370384 2.5126570623 3.5950280801 C 12.1258314009 3.0242589257 3.1048852200 C 11.0647426716 1.9184805201 2.9645857655 C 10.6844256608 1.2812850935 4.2921076892 N 12.2774952636 3.7362228976 1.8047767481 O 14.3567014335 2.2944324546 2.7122643658 O 13.6154563497 2.3399846387 4.8431168821 O 9.9469363608 2.5879950069 2.3783336534 H 12.8709321475 3.2043785073 1.1224612533 H 11.3524198703 3.8819302413 1.3654456094 H 12.6888987771 4.6828715252 1.9914583983 H 11.7353297563 3.7528013140 3.8187319840 H 11.4450898673 1.1447678944 2.2706492051 H 9.1528128436 1.9834737927 2.2865665215 H 9.8199678764 0.6245956022 4.1401017809 H 11.4997697045 0.6797410850 4.7052222784 H 10.3993692214 2.0429538746 5.0273667681 C 6.7393218128 4.9716666623 1.0558650852 C 8.1006274503 4.4600647989 0.5657222252 C 9.1617161797 5.5658432046 0.4254227707 C 9.5420331904 6.2030386312 1.7529446944 N 7.9489635876 3.7481008270 -0.7343862468 O 5.8697574178 5.1898912701 0.1731013710 O 6.6110025015 5.1443390859 2.3039538872 O 10.2795224905 4.8963287178 -0.1608293415 H 7.3555267037 4.2799452173 -1.4167017415 H 8.8740389809 3.6023934834 -1.1737173855 H 7.5375600742 2.8014521995 -0.5477045965 H 8.4911290949 3.7315224106 1.2795689892 H 8.7813689839 6.3395558303 -0.2685137897 H 11.0736460076 5.5008499319 -0.2525964733 H 10.4064909748 6.8597281225 1.6009387861 H 8.7266891467 6.8045826397 2.1660592835 H 9.8270896298 5.4413698500 2.4882037733 K_POINTS (automatic) 2 2 2 0 0 0 Thank you for your help Sincerely, José Xavier Department of Biophysics and Pharmacology Federal University of Rio Grande do Norte Natal, Brazil _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
