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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

When you run in parallel, every process opens its own log file and
sometime that's where you will find the error messages. Have you had a
look at those log files ?

regards

PMA

On Wed, Oct 29, 2008 at 12:10 PM,  <dat36@cam.ac.uk> wrote:
> Dear All,
>             I am trying to calculate the phonon frequencies at Gamma for my
> metallic system using the prescription of the Response Function Tutorial 1 
> by
> calculating the dynamical matrix at Gamma.
>
> I have calculated the input ground state wavefunctions with the input file:
> # Computation of the ground state WFK for input into rf calcs.
> # First, a SCF density computation.
>
> ndtset 1
>
> #Dataset 1 : usual self-consistent calculation
> kptopt1 1          # Option for the automatic generation of k points,
>                   # taking into account the symmetry
> #Definition of the k-point grid
> kptrlatt -4  4  4      # In cartesian coordinates, this grid is simple 
> cubic,
> and
>          4 -4  4      # actually corresponds to the so-called 8x8x8
> Monkhorst-Pack grid.
>          4  4 -4      # It might as well be obtained through the use of
>                       # ngkpt, nshiftk and shiftk .
>
> prtden1  1         # Print the density, for use by dataset 2
> toldfe1  1.0d-8
>
> #Definition of the unit cell
> acell 3*1.8897        # This is equivalent to   1 Angstrom each
> rprim
>        5.137609105410803      -2.966200000000002       0.000000000000000
>        0.000000000000000       5.932400000000000       0.000000000000000
>        0.000000000000000       0.000000000000000       6.410500000000000
>
>
> #Definition of the atom types
> ntypat 3          # There is only one type of atom
> znucl 8 47 82          # The keyword "znucl" refers to the atomic number of 
> the
>
>                  # possible type(s) of atom. The pseudopotential(s)
>                  # mentioned in the "files" file must correspond
>                  # to the type(s) of atom. Here, the only type is Silicon.
>
>
> #Definition of the atoms
> natom 13           # There are two atoms
> typat 1 1 1 1 1 1 2 2 2 2 2 3 3       # They both are of type 1, that is,
> Silicon.
> xred              # This keyword indicate that the location of the atoms
>                  # will follow, one triplet of number for each atom
>  # Triplet giving the REDUCED coordinate of atom 1.
>  # Triplet giving the REDUCED coordinate of atom 2.
>    0.6222000122070313   0.0000000000000001   0.6888999938964855
>   -0.0000000000000001   0.6222000122070313   0.6888999938964855
>   -0.6222000122070311  -0.6222000122070314   0.6888999938964854
>   -0.0000000000000001  -0.6222000122070314  -0.6888999938964855
>   -0.6222000122070311   0.0000000000000001  -0.6888999938964855
>    0.6222000122070313   0.6222000122070313  -0.6888999938964854
>    0.0000000000000000   0.0000000000000000   0.2413000017404568
>    0.0000000000000000   0.0000000000000000  -0.2413000017404568
>    0.5000000000000000  -0.0000000000000000   0.0000000000000000
>    0.0000000000000000   0.5000000000000001   0.0000000000000000
>   -0.5000000000000000  -0.5000000000000001  -0.0000000000000000
>    0.6666666666666667   0.3333333333333334   0.5000000000000001
>   -0.6666666666666667  -0.3333333333333334  -0.5000000000000001
> #Definition of the planewave basis set
> ecut 100.0         # Maximal kinetic energy cut-off, in Hartree
> nband 70
> #Definition of the SCF procedure
> nstep 100          # Maximal number of SCF cycles
>       # Although this is not mandatory, it is worth to
>                  # precondition the SCF cycle. The model dielectric
>                  # function used as the standard preconditioner
>                  # is described in the "dielng" input variable section.
>                  # Here, we follow the prescription for bulk silicon.
> occopt 7
> tsmear 0.007
> ---------------------------------------------------------------------------------------------
>
> Then the response function calculation with the input:
> # Crystalline Ag5Pb2O6: computation of the dynamical matrix at Gamma
> #
>
> #Response-function calculation, with q=0
>  rfphon   1            # Will consider phonon-type perturbation
>  rfatpol   1 13          # All the atoms will be displaced
>   rfdir   1 1 1        # Along all reduced coordinate axis
>    nqpt   1            # One wavevector is to be considered
>     qpt   0 0 0        # This wavevector is q=0 (Gamma)
>  kptopt   2            # Automatic generation of k points, taking
>                        # into account the time-reversal symmetry only
>  tolvrs   1.0d-8       # SCF stopping criterion
>    iscf   5            # Self-consistent calculation, using algorithm 5
>  irdwfk   1            # Read the ground-state wavefunctions
>
>
> #######################################################################
> #Common input variables
>
> #Definition of the unit cell
> acell 3*1.8897        # This is equivalent to   1 Angstrom each
> rprim
>        5.137609105410803      -2.966200000000002       0.000000000000000
>        0.000000000000000       5.932400000000000       0.000000000000000
>        0.000000000000000       0.000000000000000       6.410500000000000
>
>
> #Definition of the atom types
> ntypat 3          # There is only one type of atom
> znucl 8 47 82          # The keyword "znucl" refers to the atomic number of 
> the
>
>                  # possible type(s) of atom. The pseudopotential(s)
>                  # mentioned in the "files" file must correspond
>                  # to the type(s) of atom. Here, the only type is Silicon.
>
>
> #Definition of the atoms
> natom 13           # There are two atoms
> typat 1 1 1 1 1 1 2 2 2 2 2 3 3       # They both are of type 1, that is,
> Silicon.
> xred              # This keyword indicate that the location of the atoms
>                  # will follow, one triplet of number for each atom
>  # Triplet giving the REDUCED coordinate of atom 1.
>  # Triplet giving the REDUCED coordinate of atom 2.
>    0.6222000122070313   0.0000000000000001   0.6888999938964855
>   -0.0000000000000001   0.6222000122070313   0.6888999938964855
>   -0.6222000122070311  -0.6222000122070314   0.6888999938964854
>   -0.0000000000000001  -0.6222000122070314  -0.6888999938964855
>   -0.6222000122070311   0.0000000000000001  -0.6888999938964855
>    0.6222000122070313   0.6222000122070313  -0.6888999938964854
>    0.0000000000000000   0.0000000000000000   0.2413000017404568
>    0.0000000000000000   0.0000000000000000  -0.2413000017404568
>    0.5000000000000000  -0.0000000000000000   0.0000000000000000
>    0.0000000000000000   0.5000000000000001   0.0000000000000000
>   -0.5000000000000000  -0.5000000000000001  -0.0000000000000000
>    0.6666666666666667   0.3333333333333334   0.5000000000000001
>   -0.6666666666666667  -0.3333333333333334  -0.5000000000000001
> #Definition of the planewave basis set
> ecut 100.0         # Maximal kinetic energy cut-off, in Hartree
> diemac 1000000
>
> #Definition of the SCF procedure
> nstep 100          # Maximal number of SCF cycles
>       # Although this is not mandatory, it is worth to
>                  # precondition the SCF cycle. The model dielectric
>                  # function used as the standard preconditioner
>                  # is described in the "dielng" input variable section.
>                  # Here, we follow the prescription for bulk silicon.
> occopt 7
> tsmear 0.007
>
> #Definition of the k-point grid
> kptrlatt -4  4  4      # In cartesian coordinates, this grid is simple 
> cubic,
> and
>          4 -4  4      # actually corresponds to the so-called 8x8x8
> Monkhorst-Pack grid.
>          4  4 -4      # It might as well be obtained through the use of
>                       # ngkpt, nshiftk and shiftk .
>
> #Gives the number of band, explicitely (do not take the default)
> nband  70               # For an insulator (if described correctly as an
> insulator
>                       # by DFT), there is no need to include conduction 
> bands
>                       # in response-function calculations
>
> #Exchange-correlation functional
> ixc 1             # LDA Teter Pade parametrization
> ---------------------------------------------------------------------------------------------
>
>
> But, when I run this code it fails when it reaches the calculation of the 
> first
> perturbation. The end of the output file looks like:
> -inwffil : will read wavefunctions from disk file trf1_100Ha_WFK
> -P-0000 - newkpt: read input wf with ikpt,npw=   1   62947, make ikpt,npw=  
>  1
>  62947
>
>
>  ==>  initialize data related to q vector <==
>
>  The list of irreducible perturbations for this q vector is:
>    1)    idir= 1    ipert=   1
>    2)    idir= 2    ipert=   1
>    3)    idir= 3    ipert=   1
>    4)    idir= 1    ipert=   7
>    5)    idir= 3    ipert=   7
>    6)    idir= 1    ipert=   9
>    7)    idir= 2    ipert=   9
>    8)    idir= 3    ipert=   9
>    9)    idir= 1    ipert=  12
>   10)    idir= 3    ipert=  12
>
> ================================================================================
>
>  The perturbation idir=   1  ipert=   2 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   2 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=   2 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=   3 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   3 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=   3 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=   4 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   4 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=   4 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=   5 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   5 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=   5 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=   6 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   6 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=   6 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   7 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=   8 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=   8 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=   8 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=  10 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=  10 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=  10 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=  11 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=  11 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=  11 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=  12 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   1  ipert=  13 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   2  ipert=  13 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
>  The perturbation idir=   3  ipert=  13 is
>  symmetric of a previously calculated perturbation.
>  So, its SCF calculation is not needed.
>
>
> --------------------------------------------------------------------------------
>  Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000
>  Perturbation : displacement of atom   1   along direction   1
>  Found     2 symmetries that leave the perturbation invariant.
>  symkpt : the number of k-points, thanks to the symmetries,
>  is reduced to   106 .
>
>
>
>
>
>
> The stderr has:
> mpiexec: Warning: tasks 0-127 exited with status 1.
>
> Can anyone tell me what may be wrong?
>
> Thank you,
> David.
>



-- 
Pierre-Matthieu Anglade