I'm trying to perform vc-relax for Tantalum in quantum espresso. here's my input file.I'm not finding where the error is -
&CONTROL
calculation=‘vc-relax’
restart_mode=‘from_scratch’
outdir=‘.‘
prefix=‘Ta’
pseudo_dir=‘.‘
forc_conv_thr=0.001
verbosity='default'
nstep=100
disk_io='default'
/
&SYSTEM
ibrav=0
nat=1
ntyp=1
ecutwfc=50
ecutrho=250
occupations=‘smearing’
smearing=‘gaussian’
degauss=0.05
/
&ELECTRONS
electron_maxstep=100
conv_thr=1.0d-12
mixing_beta=0.7
/
&IONS
ion_dynamics=‘bfgs’
/
&CELL
cell_dynamics=‘bfgs’
press=0.001
press_conv_thr=0.05
cell_dofree='all'
/
ATOMICS_SPECIES
Ta 180.9479 Ta_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Ta 0.0 0.0 0.0
CELL_PARAMETERS (angstrom)
Ta 1.62421 1.62421 1.62421
Ta -1.62421 1.62421 1.62421
Ta -1.62421 -1.62421 1.62421
K_POINTS (automatic)
12 12 12 0 0 0
OUTPUT -
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard input
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine control_checkin (1):
calculation "‘vc-relax’" not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
looking forward to help.
see
http://flex.phys.tohoku.ac.jp/english/pukiwiki-e/index.php?plugin=attach&refer=QuantumEspresso(Open)&openfile=QE-Tutorial.pdf
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pwscf_ex.pdf
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_postproc.pdf
https://www.quantum-espresso.org/resources/tutorials/shanghai-
2013/getting-started/lecture1.pdf
http://www.tcl.t.u-tokyo.ac.jp/pdf/2014_lm/1st_day_pm.pdfPresentation QUANTUM ESPRESSO INPUT OUTPUT TUTORIAL
https://web.stanford.edu/group/evanreed/teaching/331/homeworks/Homework_6/tutorial_pwscf_ex.pdf
http://indico.ictp.it/event/7921/session/320/contribution/1261/material/0/0.pdf
http://indico.ictp.it/event/a12255/session/1/contribution/1/material/0/0.pdf
thank you so much Hadi Jabbar Alagealy . Although 2nd and 3rd links were broken for unknown reason. Most of these links describe the input file for scf calculation. Isn't there some flags different for vc relax calculation? I'm not sure if I have included the flags which are really necessary for vc relax calculation.
Naharin, there are errors in your input in the CELL_PARAMETERS card.
It should be something like:
CELL_PARAMETERS angstrom
-0.0000000000 -0.0000000000 7.8160800000
8.3049900000 -0.0000000000 0.0000000000
0.0000000000 8.3255100000 0.0000000000
In Linux, you can prepare input files using a PWgui graphical interface. http://www-k3.ijs.si/kokalj/pwgui/download.html
Another option is to use the QE input generator at Materials Cloud (https://www.materialscloud.org/work/tools/qeinputgenerator ) but it makes files for an scf calculation which will need to be modified.
This is admittedly tricky:
As suggested by Viktor your cell parameter specification is wrong and it will cause an error.
However, this is not the reason why your calculation does not start. But you should look at the use of " ' " and " ` " in your input file. pw.x does not recognise the `vc-relax' flag you have used, but it should recognise the 'vc-relax'.
You should check all of your input file to make it consistent.
Cheers,
Roberto
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