[Pw_forum] Fwd: Basic Relax Calculation issues

[bamidele ibrahim]

Hi, 
You need to tell the code to print the force and the stress by setting
tstress=.true. tprnfor=.true. , under the control block. 


Regards, 

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On Friday, February 28, 2014 6:08 AM, Zarah Baiyee <z.baiyee at gmail.com> wrote:
 
Hi All, 

I am a new user to Quantum Espresso, therefore this may be a bit trivial but I any help would be very welcome. 

I am attempting a relax calculation using espresso version 5.0.2, for the geometry optimisation of a perovskite structure. For the input below, the calculation runs, however does not compute any forces and convergence without geometry optimisation to the original structure, with 0 bfgs steps. I am able to perform an expected relaxation if alter the initial atomic positions to asymmetric: (i.e.)  an oxygen molecule from:  O (0.500  0.5  0.0) to O(0.499 0.5 0.0). 

Please may someone shed some light on to why this is the case, and if there is anything wrong with my input.  

Thanks

Zarah
Zbaiyee at gmail.com

&CONTROL
  calculation  = "relax",
  prefix       = "CO",
  pseudo_dir   = "/Users/zarahbaiyee/espresso-5.0.2/pseudo",
  outdir       = "/Users/zarahbaiyee/tmp",
  forc_conv_thr = 1.0D-5
/
&SYSTEM
  ibrav     = 0,
  nat       = 5,
  ntyp      = 3,
  ecutwfc   = 60,
  ecutrho   = 420,
/
&ELECTRONS
  conv_thr    = 1.D-7,
  mixing_beta = 0.7D0,
  electron_maxstep = 400
/
&IONS
/
CELL_PARAMETERS bohr
 7.60  0.0  0.0
 0.0  7.60  0.0
 0.0  0.0  7.60
ATOMIC_SPECIES
 Ba  137.32 Ba.pbe-mt_fhi.UPF
 Fe  55.84 Fe.pbe-mt_fhi.UPF
 O   15.99 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS {crystal}
Ba  0.000  0.0  0.0  0 0 0 
Fe  0.500  0.5  0.5
O   0.000  0.5  0.5
O   0.500  0.0  0.5
O   0.500  0.5  0.0

K_POINTS {automatic}
9 9 9 0 0 0

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