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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