[Pw_forum] Geometry optimization generates same coordinates
jbobak
jbobak at uvic.ca
Thu Jan 30 23:55:25 CET 2014
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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