[QE-users] Are there any problems with my DOS results?
José Xavier
jxln_karate at yahoo.com.br
Sun Dec 5 18:29:03 CET 2021
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
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