[QE-users] qe-6.3 to 6.6: crash of fs.x

[patrizio.graziosi at cnr.it]

  Dear all,

  I am experiencing crash of fs.x when using versions 6.3, 6.4, 6.5  
and 6.6 either. I'm running qe on the supercomputing cluster "galileo"  
at CINECA, Italy.


  I do as follows:


  1) run a scf calculation

  mpirun pw.x -npool 4 -input scf.in > Mg3Sb2.out

  with scf.in

  &control
     prefix='Mg3Sb2',
     pseudo_dir = './',
     outdir='./'
     wf_collect=.true.
     etot_conv_thr = 1.0d-8,
/
  &system
     ibrav=  4,
     celldm(1) = 8.6767152,
     celldm(3) = 1.5818114,
     nat=  5,
     ntyp= 2,
     ecutwfc = 100.0,
  /
  &electrons
     conv_thr = 1.0d-8,
     mixing_beta = 0.7,
  /
ATOMIC_SPECIES
  Mg  24.305  Mg.upf
  Sb  121.76  Sb.upf
ATOMIC_POSITIONS crystal
  Mg 0      0      0
  Mg 1/3 2/3 0.3679670359
  Mg 2/3 1/3 0.6320329641
  Sb 1/3 2/3 0.7745210172
  Sb 2/3 1/3 0.2254789828
K_POINTS automatic
    12 12 8 0 0 0



  2) run a nscf calculation

  mpirun pw.x -npool 4 -input nscf.in > Mg3Sb2_nscf.out

  with nscf.in

  &control
     calculation = 'nscf',
     prefix='Mg3Sb2',
     pseudo_dir = './',
     outdir='./'
     wf_collect=.true.
     etot_conv_thr = 1.0d-8,
/
  &system
     ibrav=  4,
     celldm(1) = 8.6767152,
     celldm(3) = 1.5818114,
     nat=  5,
     ntyp= 2,
     ecutwfc = 100.0,
     occupations = 'smearing',
     smearing = 'gaussian',
     degauss = 0.01,
  /
  &electrons
     conv_thr = 1.0d-8,
     mixing_beta = 0.7,
    diago_david_ndim = 4,
  /
ATOMIC_SPECIES
  Mg  24.305  Mg.upf
  Sb  121.76  Sb.upf
ATOMIC_POSITIONS crystal
  Mg 0      0      0
  Mg 1/3 2/3 0.3679670359
  Mg 2/3 1/3 0.6320329641
  Sb 1/3 2/3 0.7745210172
  Sb 2/3 1/3 0.2254789828
K_POINTS automatic
    60 60 40 0 0 0




  3) run fs.x

  mpirun fs.x -npool 4 -input fs.in > Mg3Sb2_fermi.out

  with fs.in

  &fermi
     outdir = './',
     prefix = 'Mg3Sb2',
     DeltaE = 3.0_dp,
/




  at step 3) I get in the .out file

      Error in routine fermi (17):
      reading fermi namelist


and in the CRASH file

      task #         3
      from fermi : error #        17
      reading fermi namelist




BTW in step 2) I also used occupations = 'tetrahedra' or 'fixed', as  
well as I tried, calculation = 'bands', but always ending up with the  
above crash of fs.x .


It looks that the Fermi energy is not written, or badly written, isn’t  
it? Do you have any idea about where I can look to check the source of  
the error?


I think I'm doing something silly, and obvious, somewhere, but cannot  
figure out where and what. Any suggestions will be welcome.


I thank you for your help in advance,

Patrizio


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