[Pw_forum] negative occupation number
Partha Pal
pppal at mtu.edu
Wed Sep 30 17:26:23 CEST 2015
Dear PW-community,
I am trying to calculate DOS (nspin=1) of hydrogen/corrugated_graphene
system and I see negative occupation numbers such as "-0.0367" in my output
file for "calculation='nscf'.
Any thoughts ?
The input file for "calculation=nscf" is
calculation='nscf',
title='',
PSEUDO_DIR="/projects/p20008/Partha/Software/espresso-4.3.1/pseudo",
! outdir='',
prefix='graph',
verbosity='high'
/
&SYSTEM
ibrav=0, celldm(1)=4.6487, nat=73, ntyp=2, ecutwfc=40.0, ecutrho=450.0,
nspin=1,occupations='tetrahedra',nbnd=150
/
&ELECTRONS
mixing_beta=0.6,
conv_thr=1.0d-7
/
ATOMIC_SPECIES
C 12.0000 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C -0.680501056 0.871610290 -0.080537338 0 0 0
C -0.483994057 2.137795448 0.456962226 0 0 0
C 0.549506909 3.002023787 -0.080524900 0 0 0
C 0.746019931 4.268203226 0.456972919 0 0 0
C 1.779517064 5.132430801 -0.080534589 0 0 0
C 1.976008819 6.398624823 0.456954201 0 0 0
C 3.009518273 7.262841491 -0.080562243 0 0 0
C 3.205982382 8.529049538 0.456921096 0 0 0
C 4.239487850 9.393251722 -0.080569598 0 0 0
C 4.435953011 10.659466505 0.456911018 0 0 0
C 5.469466473 11.523663317 -0.080561391 0 0 0
C 5.665952067 12.789860947 0.456934596 0 0 0
C -1.492481525 2.580279129 1.338985570 0 0 0
C -1.479497281 3.952199417 1.566963499 0 0 0
C -0.262456875 4.710685948 1.338986606 0 0 0
C -0.249499867 6.082603689 1.566936659 0 0 0
C 0.961723267 6.806042783 1.329785192
C 0.944616914 8.239635115 1.255188908
C 2.227214298 8.990894535 1.334259568
C 2.210444188 10.343435963 1.566920793 0 0 0
C 3.427448181 11.101949105 1.338915776 0 0 0
C 3.440434895 12.473849719 1.566954205 0 0 0
C 4.657449593 13.232344337 1.338956684 0 0 0
C 4.670446164 14.604260772 1.566975715 0 0 0
C -2.758558549 4.540850414 1.408025097 0 0 0
C -2.696870984 5.884363582 1.056567349 0 0 0
C -1.528565070 6.671254469 1.408007299 0 0 0
C -1.466911806 8.014774817 1.056622402 0 0 0
C -0.368079197 8.833155877 1.444073648
C -0.236977919 10.145210132 1.056748882 0 0 0
C 0.931358734 10.932113617 1.408146674 0 0 0
C 0.992987970 12.275642531 1.056821458 0 0 0
C 2.161352676 13.062532704 1.408166377 0 0 0
C 2.223010246 14.406053630 1.056763066 0 0 0
C 3.391376820 15.192927715 1.408105430 0 0 0
C 3.453064383 16.536439141 1.056637293 0 0 0
C -3.624852964 6.283307132 0.074433067 0 0 0
C -3.431566241 7.551512360 -0.459645296 0 0 0
C -2.394906670 8.413730532 0.074523247 0 0 0
C -2.201638422 9.681965451 -0.459514684 0 0 0
C -1.164994767 10.544179827 0.074678446 0 0 0
C -0.971699479 11.812404648 -0.459398476 0 0 0
C 0.064964744 12.674614799 0.074742202 0 0 0
C 0.258303996 13.942800778 -0.459416790 0 0 0
C 1.295009240 14.805009114 0.074651945 0 0 0
C 1.488362360 16.073167092 -0.459549344 0 0 0
C 2.525081208 16.935381784 0.074499294 0 0 0
C 2.718407741 18.203550223 -0.459661912 0 0 0
C -4.447680024 7.997724828 -1.332022945 0 0 0
C -4.434571356 9.370483124 -1.558873992 0 0 0
C -3.217717649 10.128156879 -1.331936058 0 0 0
C -3.204602144 11.500896628 -1.558831705 0 0 0
C -1.987743674 12.258576968 -1.331878152 0 0 0
C -1.974604608 13.631292953 -1.558828671 0 0 0
C -0.757741118 14.388972668 -1.331906643 0 0 0
C -0.744585499 15.761686071 -1.558868903 0 0 0
C 0.472282720 16.519361958 -1.331994424 0 0 0
C 0.485430075 17.892094558 -1.558910128 0 0 0
C 1.702297181 18.649761338 -1.332050866 0 0 0
C 1.715421224 20.022519125 -1.558913357 0 0 0
C -5.714342896 9.959564030 -1.408981242 0 0 0
C -5.654638404 11.304873984 -1.062273503 0 0 0
C -4.484363938 12.089988366 -1.408988022 0 0 0
C -4.424653389 13.435284419 -1.062292539 0 0 0
C -3.254373083 14.220402292 -1.409010075 0 0 0
C -3.194643437 15.565697368 -1.062305837 0 0 0
C -2.024367063 16.350803807 -1.409023656 0 0 0
C -1.964630581 17.696105816 -1.062296598 0 0 0
C -0.794358416 18.481201730 -1.409015927 0 0 0
C -0.734622441 19.826514114 -1.062285400 0 0 0
C 0.435634217 20.611609809 -1.408994375 0 0 0
C 0.495349193 21.956925262 -1.062270875 0 0 0
H 0.886975881 8.331404701 0.121858108
K_POINTS {automatic}
16 16 1 0 0 0
CELL_PARAMETERS
3.0000000000 5.1961524231 0.0000000000
-2.4000000000 4.4030000000 0.0000000000
0.0000000000 0.0000000000 10.0000000000
Thanks,
Partha
Partha Pratim Pal
Postdoctoral Research Scholar
Seideman Group
Department of Chemistry
Northwestern University
Evanston, IL 60208
USA
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