Dear users, I have been using PWscf/Quantum Espresso for a couple months now, so although I'm familiar with the input/output formats and the parameters for calculations, I'm pretty oblivious to the inner workings of the program. I'm attempting to calculate the (local) density of states for lead sulfide slabs but I occasionally get negative density of states, which doesn't make any sense. I've used both dos.x and pp.x (ILDOS) and have gotten this result multiple times, sometimes only one and not the other for identical systems. Below is an input file, as well as a snippet of output data from pp.x (ILDOS).
pp.x (ILDOS) output: Position ILDOS ... 2.9385797703 0.0000000145 2.9671096710 0.0000000685 2.9956395717 0.0000000096 3.0241694724 0.0000000231 3.0526993731 -0.0000000262 *negative? 3.0812292738 0.0000000213 3.1097591744 -0.0000000191 *negative? 3.1382890751 0.0000000124 3.1668189758 0.0000000510 3.1953488765 0.0000000245 3.2238787772 0.0000000443 ... scf input: &CONTROL title = 'PbS.111thinPbline' , calculation = 'scf' , outdir = '/ibrix/users/home6/hseeley/HS2/8-4-2015/outdir/' , pseudo_dir = '/ibrix/users/home6/hseeley/espresso-5.1.2/pseudo/' , prefix = 'PbS.111thinPbline' , / &SYSTEM ibrav = 0, celldm(1) = 11.19416, nat = 12, ntyp = 2, ecutwfc = 40 , occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , noncolin = .true. , lspinorb = .true. , / &ELECTRONS startingwfc = 'atomic+random' , / &IONS / CELL_PARAMETERS alat -1.236988124 0.688397354 0.000000000 -0.608947267 -0.365438176 0.000000000 -1.198800945 -2.150150059 3.464101615 ATOMIC_SPECIES Pb 207.20000 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF S 32.06500 S.rel-pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS alat S 1.195986189 2.158436994 6.057718495 S 1.196613046 2.847559652 6.035203796 S 1.607948658 2.157228920 6.639507369 S 0.380505268 2.135992982 6.639522336 S 0.802031048 1.425119068 7.221352165 S 0.782293690 2.155298247 7.243857427 Pb 1.004595715 2.477269862 5.817407381 Pb 1.411636575 1.793701926 6.351977935 Pb 1.404724785 2.500453276 6.338245575 Pb 1.811166168 1.814015383 6.940832089 Pb 0.586360087 1.789892412 6.927085220 Pb 0.993402384 1.106318783 7.461627358 K_POINTS automatic 10 10 5 0 0 0 Any help would be much appreciated, thank you, Hank Seeley PhD Chemistry student University of Oregon hsee...@uoregon.edu _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum