[Pw_forum] Job Termination after 1 scf

[Elliot S. Menkah]

Hello All,

I'm trying to run a full relaxation calculation job with QE and job 
terminates after a single scf cycle(After it initially went through 
several scf cycles and did not converge).

When I do a restart, it still terminates after a single scf cycle, gives 
final coordinates but no Final energy.

How do i get the final energy please?

What could be the problem please?

Please find attached a copy of input file.

Thank you.

Kind Regards,

Elliot.

Happy Holidays.


-- 
Elliot S. Menkah, AMRSC
Ph.D Candidate | Theoretical and Computational Materials Chemistry
Dept. of Chemistry, KNUST
Master in High performance Computing(MHPC)
International School for Advanced Studies
Scuola Internazionale Superiore di Studi Avanzati(SISSA)
The Abdus Salam - www.ictp.it
International Centre for Theoretical Physics
Strada Costiera, 11 - 34151 Trieste - IT
Italy
Tel: +39 320-481-2822

Alt Email: emenkah at ictp.it
            emenkah at sissa.it
            esmenkah at knust.edu.gh
       

-------------- next part --------------
 &control
    title = 'Ni-111-6layers-Ad-HCP'
    calculation = 'relax',
    restart_mode = 'restart',
    prefix = 'Ni-111_6layers-Ad-HCP',
    outdir = './tmp/'
    pseudo_dir = '/home/eliot/pseudo'
    tstress = .true. ,
    tprnfor = .true. ,
    disk_io = 'low',
    wf_collect = .true.
    max_seconds = 85000,
 /
 &system
    ibrav =  0,
    celldm(1) = 1.88972599,
    nat =  55,
    ntyp = 1,
    ecutwfc = 40,
    ecutrho = 400,
    occupations = 'smearing'
    smearing = 'mv'
    degauss = 0.01,
    nspin=2,
    starting_magnetization(1)=0.5,
    vdw_corr='grimme-d2'
    london_s6 = 1.25
    london_rcut = 12
 /
 &electrons
    conv_thr = 1.0D-6,
    mixing_beta = 0.2,
    electron_maxstep = 1000,
/
 &ions
 /

ATOMIC_SPECIES
      Ni 58.6934  Ni.revpbe-n-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni       0.000000000  -0.000000000   0.113413703 0 0 0 
Ni       2.485418689   1.434957152   2.096673899 0 0 0
Ni       1.242730053   0.717490519   4.078511916 0 0 0
Ni       0.000000000   0.000000000   6.067596247
Ni       2.485469324   1.434986386   8.050233648
Ni       1.242755444   0.717505178  10.034483462
Ni      -1.242564677   2.152655191   0.113410398 0 0 0 
Ni       1.242610891   3.587575746   2.096631526 0 0 0
Ni       0.000000000   2.870068871   4.078440452 0 0 0
Ni      -1.242693670   2.152558848   6.067539427
Ni       1.242670928   3.587541083   8.050313594
Ni      -0.000000000   2.870127000  10.034600427
Ni      -2.485265435   4.305076043   0.113410398 0 0 0
Ni      -0.000000001   5.739840944   2.096631526 0 0 0
Ni      -1.242684615   5.022461761   4.078440452 0 0 0
Ni      -2.485413367   4.305012503   6.067539427      
Ni      -0.000000001   5.739910269   8.050313594      
Ni      -1.242634274   5.022432697  10.034600427      
Ni       2.485536418  -0.000235020   0.113410398 0 0 0
Ni       4.971055664   1.434957152   2.096673899 0 0 0
Ni       3.728237177   0.717395102   4.078412443 0 0 0
Ni       2.485517479  -0.000075137   6.067539427
Ni       4.971005029   1.434986386   8.050233648
Ni       3.728237177   0.717383391  10.034533948
Ni       1.242564676   2.152655191   0.113410398 0 0 0
Ni       3.728237176   3.587581917   2.096673899 0 0 0
Ni       2.485400981   2.870050539   4.078412443 0 0 0
Ni       1.242693669   2.152558848   6.067539427      
Ni       3.728237176   3.587523450   8.050233648      
Ni       2.485390839   2.870056394  10.034533948      
Ni      -0.000000001   4.304997476   0.113181359 0 0 0
Ni       2.485469977   5.739984240   2.096776165 0 0 0
Ni       1.242684614   5.022461761   4.078440452 0 0 0
Ni      -0.000000001   4.304997476   6.067550493
Ni       2.485436571   5.739964953   8.050347081
Ni       1.242634273   5.022432697  10.034600427
Ni       4.970937935  -0.000235020   0.113410398 0 0 0
Ni       7.456474353   1.435023956   2.096776165 0 0 0
Ni       6.213744301   0.717490519   4.078511916 0 0 0
Ni       4.970956874  -0.000075137   6.067539427      
Ni       7.456474353   1.435062530   8.050347081      
Ni       6.213718910   0.717505178  10.034483462      
Ni       3.728237176   2.152498738   0.113576166 0 0 0
Ni       6.213863461   3.587575746   2.096631526 0 0 0
Ni       4.971073372   2.870050539   4.078412443 0 0 0
Ni       3.728237176   2.152498738   6.067468916
Ni       6.213803424   3.587541083   8.050313594
Ni       4.971083514   2.870056394  10.034533948
Ni       2.485265433   4.305076043   0.113410398 0 0 0
Ni       4.971004374   5.739984240   2.096776165 0 0 0
Ni       3.728237176   5.022515142   4.078511916 0 0 0
Ni       2.485413365   4.305012503   6.067539427
Ni       4.971037780   5.739964953   8.050347081
Ni       3.728237176   5.022485823  10.034483462
Ni       2.485390839   1.670056394  12.034533948
K_POINTS (automatic)
  3 3 1 0 0 0
CELL_PARAMETERS
  7.4564743530   0.0000000000   0.0000000000
 -3.7282371780   6.4574962140   0.0000000000
  0.0000000000   0.0000000000  28.3072621390