[Pw_forum] Geometry optimization generates same coordinates
Elliot Menkah
elliotsmenkah at yahoo.com
Fri Jan 31 07:29:14 CET 2014
Hello Julia,
The outcome of your calculations could mean two possible things:
1. The atomic positions are in the best spatial locations you can get.
As in they are already optimized.
2. The version 5.0.3 of Q.E is having a problem, so you might want to
try other stable versions.
Usually the lower ones are more stable, like the v.4.1.3 and the v.5.0.2.
Could you paste the content of you output file please?
Kind Regards,
Elliot.
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
On 01/30/2014 10:55 PM, jbobak wrote:
> Hi All,
>
> I apologize if this is an elementary question -- I am new to QE, and am
> not a computational chemist to begin with.
>
> I am trying to do a geometry optimization of a molecule sitting on the
> surface of graphene using Espresso 5.0.3. The optimization seems to run
> correctly, it converges and I get no errors, but the Final Coordinates it
> generates are always the same as the input coordinates. Here is my input
> file:
>
> &CONTROL
> title = TetraceneOnGraphene ,
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> wf_collect = .true. ,
> outdir = '/global/scratch/jbobak/qeoutput' ,
> wfcdir = '$TMPDIR' ,
> pseudo_dir = '/global/software/espresso-5.0.3-intel-ompi/pseudo/' ,
> prefix = 'Tetracene' ,
> tstress = .true. ,
> tprnfor = .true. ,
>
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 33.16,
> nat = 158,
> ntyp = 2,
> ecutwfc = 60,
> ecutrho = 480,
> /
> &ELECTRONS
> conv_thr = 1.0d-8 ,
>
> /
>
> &IONS
> /
>
> CELL_PARAMETERS alat
> 1.000000000 0.000000000 0.000000000
> 0.500000000 0.866025400 0.000000000
> 0.000000000 0.000000000 1.500000000
>
> ATOMIC_SPECIES
> C 12.000 C.pbe-rrkjus.UPF
> H 1.000 H.pbe-kjpaw.UPF
>
> ATOMIC_POSITIONS {angstrom}
> C 1.452300 2.309600 -0.000000
> C 3.911800 3.729600 -0.000000
> C -1.007200 2.309600 -0.000000
> C -3.466700 2.309600 -0.000000
> C -5.926200 2.309600 -0.000000
> C -8.385800 2.309600 -0.000000
> C -10.845300 2.309600 -0.000000
> C -13.304800 2.309600 -0.000000
> C -15.764300 2.309600 -0.000000
> C 1.452300 3.729600 -0.000000
> C -1.007200 3.729600 -0.000000
> C -3.466700 3.729600 -0.000000
> C -5.926200 3.729600 -0.000000
> C -8.385800 3.729600 -0.000000
> C -10.845300 3.729600 -0.000000
> C -13.304800 3.729600 -0.000000
> C 0.222500 0.179600 -0.000000
> C -1.007200 -1.950400 -0.000000
> C -2.237000 -4.080400 -0.000000
> C -3.466700 -6.210400 -0.000000
> C -4.696500 -8.340400 -0.000000
> C -5.926200 -10.470400 -0.000000
> C -7.156000 -12.600400 -0.000000
> C 2.682000 1.599600 -0.000000
> C 1.452300 -0.530400 -0.000000
> C 0.222500 -2.660400 -0.000000
> C -1.007200 -4.790400 -0.000000
> C -2.237000 -6.920400 -0.000000
> C -3.466700 -9.050400 -0.000000
> C -4.696500 -11.180400 -0.000000
> C -2.237000 0.179600 -0.000000
> C -3.466700 -1.950400 -0.000000
> C -4.696500 -4.080400 -0.000000
> C -5.926200 -6.210400 -0.000000
> C -7.156000 -8.340400 -0.000000
> C -8.385800 -10.470400 -0.000000
> C -9.615500 -12.600400 -0.000000
> C -4.696500 0.179600 -0.000000
> C -5.926200 -1.950400 -0.000000
> C -7.156000 -4.080400 -0.000000
> C -8.385800 -6.210400 -0.000000
> C -9.615500 -8.340400 -0.000000
> C -10.845300 -10.470400 -0.000000
> C -12.075000 -12.600400 -0.000000
> C -7.156000 0.179600 -0.000000
> C -8.385800 -1.950400 -0.000000
> C -9.615500 -4.080400 -0.000000
> C -10.845300 -6.210400 -0.000000
> C -12.075000 -8.340400 -0.000000
> C -13.304800 -10.470400 -0.000000
> C -14.534500 -12.600400 -0.000000
> C -9.615500 0.179600 -0.000000
> C -10.845300 -1.950400 -0.000000
> C -12.075000 -4.080400 -0.000000
> C -13.304800 -6.210400 -0.000000
> C -14.534500 -8.340400 -0.000000
> C -15.764300 -10.470400 -0.000000
> C -16.994100 -12.600400 -0.000000
> C -12.075000 0.179600 -0.000000
> C -13.304800 -1.950400 -0.000000
> C -14.534500 -4.080400 -0.000000
> C -15.764300 -6.210400 -0.000000
> C -16.994100 -8.340400 -0.000000
> C -18.223800 -10.470400 -0.000000
> C -19.453600 -12.600400 -0.000000
> C -14.534500 0.179600 -0.000000
> C -15.764300 -1.950400 -0.000000
> C -16.994100 -4.080400 -0.000000
> C -18.223800 -6.210400 -0.000000
> C -19.453600 -8.340400 -0.000000
> C -20.683300 -10.470400 -0.000000
> C -21.913100 -12.600400 -0.000000
> C -16.994100 0.179600 -0.000000
> C -18.223800 -1.950400 -0.000000
> C -19.453600 -4.080400 -0.000000
> C -20.683300 -6.210400 -0.000000
> C -21.913100 -8.340400 -0.000000
> C -23.142800 -10.470400 -0.000000
> C -24.372600 -12.600400 -0.000000
> C 0.222500 1.599600 -0.000000
> C -1.007200 -0.530400 -0.000000
> C -2.237000 -2.660400 -0.000000
> C -3.466700 -4.790400 -0.000000
> C -4.696500 -6.920400 -0.000000
> C -5.926200 -9.050400 -0.000000
> C -7.156000 -11.180400 -0.000000
> C -2.237000 1.599600 -0.000000
> C -3.466700 -0.530400 -0.000000
> C -4.696500 -2.660400 -0.000000
> C -5.926200 -4.790400 -0.000000
> C -7.156000 -6.920400 -0.000000
> C -8.385800 -9.050400 -0.000000
> C -9.615500 -11.180400 -0.000000
> C -4.696500 1.599600 -0.000000
> C -5.926200 -0.530400 -0.000000
> C -7.156000 -2.660400 -0.000000
> C -8.385800 -4.790400 -0.000000
> C -9.615500 -6.920400 -0.000000
> C -10.845300 -9.050400 -0.000000
> C -12.075000 -11.180400 -0.000000
> C -7.156000 1.599600 -0.000000
> C -8.385800 -0.530400 -0.000000
> C -9.615500 -2.660400 -0.000000
> C -10.845300 -4.790400 -0.000000
> C -12.075000 -6.920400 -0.000000
> C -13.304800 -9.050400 -0.000000
> C -14.534500 -11.180400 -0.000000
> C -9.615500 1.599600 -0.000000
> C -10.845300 -0.530400 -0.000000
> C -12.075000 -2.660400 -0.000000
> C -13.304800 -4.790400 -0.000000
> C -14.534500 -6.920400 -0.000000
> C -15.764300 -9.050400 -0.000000
> C -16.994100 -11.180400 -0.000000
> C -12.075000 1.599600 -0.000000
> C -13.304800 -0.530400 -0.000000
> C -14.534500 -2.660400 -0.000000
> C -15.764300 -4.790400 -0.000000
> C -16.994100 -6.920400 -0.000000
> C -18.223800 -9.050400 -0.000000
> C -19.453600 -11.180400 -0.000000
> C -14.534500 1.599600 -0.000000
> C -15.764300 -0.530400 -0.000000
> C -16.994100 -2.660400 -0.000000
> C -18.223800 -4.790400 -0.000000
> C -19.453600 -6.920400 -0.000000
> C -20.683300 -9.050400 -0.000000
> C -21.913100 -11.180400 -0.000000
> C -8.118900 -4.183200 1.117200
> C -8.991000 -5.278800 1.157700
> C -10.396000 -5.118200 1.118800
> C -10.949300 -3.769100 1.033900
> C -10.061600 -2.668300 0.993400
> C -8.671400 -2.836000 1.032400
> C -11.283700 -6.218900 1.159200
> C -12.354200 -3.608500 0.994900
> C -13.226400 -4.704000 1.035500
> C -12.673900 -6.051200 1.120300
> C -13.580800 -7.162400 1.160900
> H -13.163100 -8.172700 1.224600
> C -14.943300 -6.967400 1.121000
> C -15.485700 -5.645000 1.037800
> C -14.652400 -4.549500 0.996400
> H -10.868600 -7.231300 1.223000
> H -8.575600 -6.291100 1.221400
> H -10.476600 -1.655900 0.929700
> H -12.769700 -2.596300 0.931200
> H -15.621700 -7.825100 1.152800
> H -16.570900 -5.510500 1.007100
> H -15.064300 -3.536900 0.932800
> C -6.692900 -4.337800 1.156300
> H -6.280800 -5.350400 1.219900
> C -7.764500 -1.724900 0.991800
> C -6.402000 -1.919900 1.031700
> H -5.723600 -1.062100 0.999800
> C -5.859600 -3.242300 1.114900
> H -4.774200 -3.376800 1.145600
> H -8.182100 -0.714600 0.928100
>
> K_POINTS automatic
> 4 4 1 0 0 0
>
> Thank you so much for any help,
> Julia Bobak
> University of Victoria, Victoria, BC, Canada
>
> _______________________________________________
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>
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
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