[Pw_forum] Efermi error?

Ravinder Abrol rabrol at us.ibm.com
Wed Oct 20 22:30:25 CEST 2004


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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