[QE-users] vc-relax not converging

[Sohail Ahmad]

Dear QE users,The file is not converging !Pls modify the input file to make it more meaningful--------------------------------------------------------------------------------------------&control
  calculation = 'vc-relax',
  restart_mode = 'from_scratch',
  pseudo_dir= '/home/sohail/scratch/pseudo',
    outdir= './OUT',
    prefix= 'Cu2Se',
/
&system
  ibrav = 12,   a = 12.585581, b = 12.385270, c = 7.938743,
  cosAC = 0,  cosAB = -0.043619,  cosBC = 0,
  nat = 12, ntyp = 2,
  ecutwfc = 150,
  ecutrho = 600,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.005,
  nspin = 2,
  starting_magnetization(1) = 0.1d0,
 /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-7,
  electron_maxstep = 900,
/
&ions
ion_dynamics = 'bfgs',
/
&cell
cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Se  78.96  Se.pbe-van.UPF
Cu  63.54  Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS  crystal
Se  0.34218714  0.69443441  0.56460842
Se  0.15781286  0.30556559  0.06460842
Se  0.65781286  0.30556559  0.43539158
Se  0.84218714  0.69443441  0.93539158
Cu  0.17031970  0.93402750  0.92267302
Cu  0.32968030  0.06597250  0.42267302
Cu  0.82968030  0.06597250  0.07732698
Cu  0.67000000  0.93402750  0.57732698
Cu  0.99337285  0.20757370  0.57686247
Cu  0.50662715  0.79242630  0.07686247
Cu  0.00662715  0.79242630  0.42313753
Cu  0.49337285  0.20757370  0.92313753
K_POINTS AUTOMATIC
8 8 8 0 0 0
 --------------------------------------------------------------------- 

Sohail AhmadKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------
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