[Pw_forum] pw.x stuck

[Jack London]

Dear all,

I am applying the PWSCF v4.3 version on a Mg(BH4)2 system. I am trying to relax both unit cell and atomic positions using "vc-relax" tag. pw.x nearly finished the first electron-static iteration giving the total energy, new atomic positions, and new cells, but it stuck after the "NEW k-points:".

     Writing output data file mgb2h8-i4122.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.1249057   0.1249057   0.1531359), wk =   0.2500000
        k(    2) = (   0.1249057   0.3747172   0.1531359), wk =   0.5000000
        k(    3) = (   0.3747172   0.3747172   0.1531359), wk =   0.2500000
        k(    4) = (  -0.1249057   0.1249057  -0.1531359), wk =   0.2500000
        k(    5) = (  -0.1249057   0.3747172  -0.1531359), wk =   0.5000000
        k(    6) = (  -0.3747172   0.3747172  -0.1531359), wk =   0.2500000

It is stuck here for ever.....

Is it because of my MPI system or my structure?
Any idea? thanks

Yongsheng Zhang
Northwestern University

Here is my input file:

&control
    calculation='vc-relax',
    restart_mode='from_scratch',
    prefix='mgb2h8-i4122',
    pseudo_dir = '/projects/p20022/espresso/pseudo',
    outdir='tmp',
    disk_io='low',
    etot_conv_thr = 1.0E-5, forc_conv_thr = 1.0D-4,
    nstep = 500,
    tstress = .true.,
    tprnfor   = .true.,
/
&system
     ibrav=  6,
A=     7.44800000, B=     7.44800000, C=    12.15000000,
cosAB=     0.000000, cosAC=     0.000000, cosBC=     0.000000,
    nat=  44,
    ntyp=  3,
    occupations = 'fixed',
    ecutwfc =50,
    ecutrho =500,
/
&electrons
    electron_maxstep = 200,
    mixing_beta = 0.10,
    diagonalization='david',
    conv_thr =  1.0d-10,
/
&IONS
/
&CELL
   press = 0.0,
   cell_dynamics= 'bfgs',
/
ATOMIC_SPECIES
Mg  24.305  Mg.pbe-n-van.UPF
B   10.811  B.pbe-n-van.UPF
H   1.0079  H.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Mg      0.00000000     0.00000000     0.00000000
....
....
H       0.74210000     0.05880000     0.95530000
K_POINTS automatic
4 4 2     1 1 1