[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




More information about the users mailing list