[Pw_forum] Efermi error?

[Ravinder Abrol]

Hi All,
I am getting the following error, when I perform an "nscf " run after an 
"scf " run,
for a model molecular crystal system.

-------------------------------nscf.out-------------------------------------------
...
...
...
   0:     G cutoff =  443.2362  (  39127 G-vectors)     FFT grid: ( 44, 
44, 44)
   0:
   0:     nbndx  =   240  nbnd   =    60  natomwfc =    96  npwx   = 824
   0:     nelec  =   96.00 nkb   =    20  ngl    =     367
   0:
   0:     The initial potential is read from file naph2cubic.1.p
   0:     Starting wfc are atomic
   0:
   0: 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   0:     from Efermi : error #         1
   0:     unexpected error
   0: 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   0:
   0:     stopping ...
----------------------------------nscf.out-----------------------------------

The nscf.in input file used is:

-----------------------------------nscf.in-----------------------------------
   &CONTROL
      calculation = 'nscf',
      restart_mode='from_scratch',
      verbosity='default',
      prefix='naph2cubic.1',
      nstep=100,
      tstress = .false.,
      tprnfor = .true.,
      pseudo_dir = './',
   /
   &SYSTEM
      ibrav=  1,
      celldm(1)=13.2281,
      nat=36, 
      ntyp=2,
      ecutwfc=30.0,
      ecutrho=100.0,
      occupations='smearing',
      smearing='marzari-vanderbilt',
      degauss=0.01,
      nbnd=60
   /
   &ELECTRONS
      electron_maxstep = 100,
      mixing_mode = 'plain',
      mixing_beta = 0.3,
      conv_thr =  1.0d-8,
   /
ATOMIC_SPECIES
  C    12.011     C.blyp-mt.UPF
  H    1.0079     H.blyp-vbc.UPF
ATOMIC_POSITIONS {angstrom}
C     -0.09520     1.49644    -2.14664
H      0.24324     2.51638    -2.04362
C     -0.70999     1.08424    -3.33684
H     -0.84398     1.78715    -4.14812
C     -1.14877    -0.23717    -3.48597
H     -1.61922    -0.53839    -4.40976
C     -0.98950    -1.15871    -2.44042
H     -1.35232    -2.17078    -2.54951
C     -0.20953    -1.66511    -0.19004
H     -0.54917    -2.68449    -0.29587
C      0.40782    -1.25440     0.99896
H      0.54113    -1.95914     1.80890
C      0.84850     0.06681     1.14788
H      1.31860     0.36897     2.07219
C      0.68767     0.98979     0.10252
H      1.05273     2.00113     0.21141
C      0.07677     0.58799    -1.09453
C     -0.37901    -0.75647    -1.24313
C      2.43402     4.03272    -2.67208
H      1.91750     4.91951    -3.01032
C      2.51716     2.90609    -3.50409
H      2.07021     2.92163    -4.49059
C      3.18371     1.75452    -3.06497
H      3.26175     0.89373    -3.71145
C      3.75517     1.70868    -1.78670
H      4.26089     0.81036    -1.46068
C      4.25864     2.79507     0.33241
H      4.77451     1.90779     0.66857
C      4.17681     3.92201     1.16457
H      4.62581     3.90471     2.14778
C      3.51111     5.07330     0.72653
H      3.43502     5.93401     1.37324
C      2.93756     5.11817    -0.55143
H      2.43546     6.01788    -0.88099
C      3.01111     4.00188    -1.39417
C      3.67911     2.82458    -0.94414

K_POINTS
 32
      .0      .0      .0      .03125
      .0      .0      .50     .03125
      .0      .25     .0      .03125
      .0      .25     .50     .03125
      .0      .50     .0      .03125
      .0      .50     .50     .03125
      .0      .75     .0      .03125
      .0      .75     .50     .03125
      .25     .0      .0      .03125
      .25     .0      .50     .03125
      .25     .25     .0      .03125
      .25     .25     .50     .03125
      .25     .50     .0      .03125
      .25     .50     .50     .03125
      .25     .75     .0      .03125
      .25     .75     .50     .03125
      .50     .0      .0      .03125
      .50     .0      .50     .03125
      .50     .25     .0      .03125
      .50     .25     .50     .03125
      .50     .50     .0      .03125
      .50     .50     .50     .03125
      .50     .75     .0      .03125
      .50     .75     .50     .03125
      .75     .0      .0      .03125
      .75     .0      .50     .03125
      .75     .25     .0      .03125
      .75     .25     .50     .03125
      .75     .50     .0      .03125
      .75     .50     .50     .03125
      .75     .75     .0      .03125
      .75     .75     .50     .03125
-----------------------------------------nscf.in----------------------

The "scf" run was performed using an automatic MP grid with
parameters 8 8 8 1 1 1.

Any solutions?

Thanks.
Ravi
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