[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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