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

Hi,

A dumb question: are you running in parallel ?
If this is the case, each process creates a temporary log file. And
the error message might be in one ore some of them.

regards

PMA

On 8/31/07, hongkien <fenghongjian@ss.buaa.edu.cn> wrote:
> Dear Philippe,
>
> Thanks for your kindly reply.I have already set nband=20,but failed. The
> nband 12 could fix this problem, but the code stoped without giving any
> error notice on the job as I relaxed the atomic position under the
> finite electric field.The job stoped here:
>
> ITER STEP NUMBER     4
>  vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4
>
>  Non-SCF iterations; k pt #    1  k=  0.08333  0.08333  0.08333  band
> residuals:
>  res:  5.03E-06  2.33E-05  2.19E-05  2.49E-05  1.13E-04  1.15E-04
> 4.29E-04  4.46E-04
>  res:  1.34E-05  5.05E-04  2.07E-04  2.05E-04
>  ene: -8.88E-01 -8.56E-01 -8.54E-01 -3.46E-01 -3.41E-01 -3.40E-01
> -2.84E-01 -2.84E-01
>  ene: -2.68E-01 -2.66E-01 -2.55E-01 -2.54E-01
>  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
> 0
>      eigenvalues (hartree) for   12  bands
>               after    2 non-SCF iterations with    4 CG line
> minimizations
>  -8.8837E-01 -8.5567E-01 -8.5368E-01 -3.4636E-01 -3.4083E-01 -3.4028E-01
>  -2.8401E-01 -2.8387E-01 -2.6847E-01 -2.6594E-01 -2.5472E-01 -2.5431E-01
>
>  Non-SCF iterations; k pt #    2  k=  0.25000  0.08333  0.08333  band
> residuals:
>  res:  7.48E-06  2.02E-05  2.04E-05  1.21E-04  1.14E-04  1.18E-04
> 4.38E-04  4.05E-04
>  res:  3.26E-04  2.95E-04  3.92E-04  2.35E-04
>  ene: -8.81E-01 -8.56E-01 -8.53E-01 -3.65E-01 -3.45E-01 -3.42E-01
> -3.06E-01 -3.05E-01
>  ene: -2.84E-01 -2.74E-01 -2.65E-01 -2.62E-01
>  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
> 0
>      eigenvalues (hartree) for   12  bands
>               after    2 non-SCF iterations with    4 CG line
> minimizations
>  -8.8061E-01 -8.5604E-01 -8.5337E-01 -3.6482E-01 -3.4468E-01 -3.4171E-01
>  -3.0639E-01 -3.0513E-01 -2.8351E-01 -2.7449E-01 -2.6483E-01 -2.6222E-01
>
>  Non-SCF iterations; k pt #    3  k=  0.41667  0.08333  0.08333  band
> residuals:
>  res:  2.21E-05  1.61E-05  1.91E-05  8.21E-05  1.25E-04  1.00E-04
> 3.02E-04  3.54E-04
>  res:  2.64E-04  3.72E-04  4.17E-04  2.11E-04
>  ene: -8.70E-01 -8.59E-01 -8.53E-01 -3.82E-01 -3.46E-01 -3.44E-01
> -3.28E-01 -3.18E-01
>  ene: -2.88E-01 -2.84E-01 -2.75E-01 -2.69E-01
>  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
> 0
>      eigenvalues (hartree) for   12  bands
>               after    2 non-SCF iterations with    4 CG line
> minimizations
>  -8.6987E-01 -8.5929E-01 -8.5321E-01 -3.8242E-01 -3.4649E-01 -3.4395E-01
>  -3.2765E-01 -3.1819E-01 -2.8754E-01 -2.8393E-01 -2.7486E-01 -2.6871E-01
>
>  Non-SCF iterations; k pt #    4  k=  0.25000  0.25000  0.08333  band
> residuals:
>  res:  4.47E-06  1.86E-05  1.79E-05  1.24E-04  8.31E-05  2.11E-04
> 2.93E-04  4.04E-04
>  res:  4.18E-04  3.29E-04  9.57E-05  1.00E-04
>  ene: -8.75E-01 -8.55E-01 -8.55E-01 -3.73E-01 -3.55E-01 -3.43E-01
> -3.35E-01 -3.11E-01
>  ene: -2.98E-01 -2.74E-01 -2.68E-01 -2.57E-01
>  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
> 0
>      eigenvalues (hartree) for   12  bands
>               after    2 non-SCF iterations with    4 CG line
> minimizations
>  -8.7470E-01 -8.5546E-01 -8.5460E-01 -3.7317E-01 -3.5481E-01 -3.4328E-01
>  -3.3465E-01 -3.1117E-01 -2.9771E-01 -2.7428E-01 -2.6828E-01 -2.5653E-01
>
>  Non-SCF iterations; k pt #    5  k=  0.41667  0.25000  0.08333  band
> residuals:
>  res:  1.72E-05  1.33E-05  1.81E-05  1.02E-04  1.57E-04  1.69E-04
> 1.95E-04  2.89E-04
>  res:  4.92E-04  2.94E-04  1.49E-04  2.45E-04
>  ene: -8.67E-01 -8.57E-01 -8.55E-01 -3.86E-01 -3.61E-01 -3.56E-01
> -3.42E-01 -3.23E-01
>  ene: -2.98E-01 -2.81E-01 -2.73E-01 -2.53E-01
>  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
> 0
>      eigenvalues (hartree) for   12  bands
>               after    2 non-SCF iterations with    4 CG line
> minimizations
>  -8.6694E-01 -8.5744E-01 -8.5518E-01 -3.8583E-01 -3.6118E-01 -3.5604E-01
>  -3.4178E-01 -3.2267E-01 -2.9768E-01 -2.8078E-01 -2.7301E-01 -2.5340E-01
>
>  Non-SCF iterations; k pt #    6  k=  0.41667  0.41667  0.08333  band
> residuals:
>
>
>
> It will be highly appreciated for pointing the error.Thank you.
>
> My input file reads:
>
> # : computation of the response to homogeneous
> # electric field and atomic displacements, at q=0
> #
>
>   ndtset  3
>
> #Ground state calculation
>   kptopt1   1             # Automatic generation of k points, taking
>                           # into account the symmetry
>   tolvrs1   1.0d-18       # SCF stopping criterion
>     iscf1   5             # Self-consistent calculation, using algorithm
> 5
>
> #Response Function calculation : d/dk
>   rfelfd2   2             # Activate the calculation of the d/dk
> perturbation
>    rfdir2   0 0 1         # Need to consider the perturbation in the
> x-direction only
>                           # This is rather specific, due to the high
> symmetry of the AlAs crystal
>                           # In general, just use rfdir 1 1 1
>                           # In the present version of ABINIT (v4.6),
> symmetry cannot be used
>                           # to reduce the number of ddk perturbations
>
>     nqpt2   1
>      qpt2   0.0 0.0 0.0   # This is a calculation at the Gamma point
>
>   getwfk2   -1            # Uses as input the output wf of the previous
> dataset
>
>   kptopt2   2             # Automatic generation of k points,
>                           # using only the time-reversal symmetry to
> decrease
>                           # the size of the k point set.
>
>     iscf2  -3             # The d/dk perturbation must be treated
>                           # in a non-self-consistent way
>   tolwfr2   1.0d-22       # Must use tolwfr for non-self-consistent
> calculations
>                           # Here, the value of tolwfr is very low.
>
> #Response Function calculation : electric field perturbation and phonons
>   rfphon3   1             # Activate the calculation of the atomic
> dispacement perturbations
>  rfatpol3   1 2 3           # All the atoms will be displaced
>   rfelfd3   3             # Activate the calculation of the electric
> field perturbation
>    rfdir3   0  0 1         # All directions are selected. However,
> symmetries will be used to decrease
>                           # the number of perturbations, so only the x
> electric field is needed
>                           # (and this explains why in the second
> dataset, rfdir was set to 1 0 0).
>
>     nqpt3   1
>      qpt3   0.0 0.0 0.0   # This is a calculation at the Gamma point
>
>   getwfk3   -2            # Uses as input wfs the output wfs of the
> dataset 1
>   getddk3   -1            # Uses as input ddk wfs the output of the
> dataset 2
>
>   kptopt3   2             # Automatic generation of k points,
>                           # using only the time-reversal symmetry to
> decrease
>                           # the size of the k point set.
>   tolvrs3   1.0d-8
>     iscf3   5             # Self-consistent calculation, using algorithm
> 5
>
>
> #######################################################################
> #Common input variables
>
> #Definition of the unit cell
>    acell 3*7.6153
>    rprim
> 1     0     0
> 0      1      0
> 0     0      1.01319
> #Definition of the atom types
> #ntypat 2               # There are two types of atom
> #znucl 13 33            # 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, type 1 is the
> Aluminum,
>                        # type 2 is the Arsenic.
>
> #Definition of the atoms
>    natom 5
>    ntypat 3
>    znucl 56  22  8
>    typat 1 2 3  3  3
>    xred
> 0.00000     0.00000     0.00000
> 0.50000   0.50000   0.50000
> 0.50000   0.50000   0.00000
> 0.00000     0.50000   0.50000
> 0.50000   0.00000     0.50000
>
> #Gives the number of band, explicitely (do not take the default)
> nband  12              # 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
>
> #Definition of the planewave basis set
>  ecut    20.0           # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the k-point grid
>    kptopt 1
>    ngkpt 6 6 6
>    nshiftk 1
>    shiftk 0.5 0.5 0.5
>
>
> #Definition of the SCF procedure
> nstep 15               # Maximal number of SCF cycles
> diemac 9.0             # 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.
>                        # The dielectric constant of AlAs is smaller that
> the one of Si (=12).
>
>
> Best regards,
> Hongkien Feng
>
> Physics department
> Beijing University of
> aeronautics & astronautics
>
> 在 2007-08-30四的 17:07 +0200，Philippe Ghosez写道：
> > Dear Hongkien,
> >
> > you should probably specify the number of bands explicitely
> > in the input (it seems it is not in your file) .
> >
> > If you treat semicore states, I think it should be  nband = 20
> > (40 valence electrons: 10 electrons from Ba 5s,5p,6s
> > + 12 electrons from Ti 3s,3p,3d,4s + 3x6 electrons from O 2s,2p)
> >
> > Cheers,
> >
> > Philippe.
> >
> >
> > On 30 Aug 2007, at 21:03, hongkien wrote:
> >
> > > Dear abinit users,
> > >
> > >     I have been calculating the ferroelctric properties of BaTiO3 using
> > > the finite electric field method.For zero field, the code could give
> > > the
> > > polarization of berry phase. unfortunately, the code produced the error
> > > as the electric field was turned on:
> > >
> > > initberry: ERROR -
> > >   In a finite electric field calculation, nband must be equal
> > >   to the number of valence bands.
> > >
> > >  leave_new : decision taken to exit ...
> > >
> > > The nband was given varing from 22 to 13, but still could not give the
> > > right number of valence bands. From the experience in using PWSCF, the
> > > number of valence bands should be half of total valence electrons in
> > > the
> > > cell, then it should be 22. And as we know, BaTiO3 was a classic
> > > insulator avoiding the metal collpase in berry phase calculation.I am
> > > frustrated by this problem, any suggestion will be highly
> > > appreciated.Thank you in advance.
> > >
> > > My input file was pasted here:
> > > # Finite electric field calculation of alas at clamped atomic positions
> > > # (M. Veithen, 04.5.2005)
> > >
> > > #Definition de la maille elementaire
> > > #**********************************
> > >    acell 3*7.6153
> > >    rprim
> > > 1     0     0
> > > 0      1      0
> > > 0     0      1.01319
> > >
> > > #Definition des atomes
> > > #*********************
> > >    natom 5
> > >    ntypat 3
> > >    znucl 56  22  8
> > >    typat 1 2 3  3  3
> > >    xred
> > > 0.00000     0.00000     0.00000
> > > 0.50000   0.50000   0.50000
> > > 0.50000   0.50000   0.00000
> > > 0.00000     0.50000   0.50000
> > > 0.50000   0.00000     0.50000
> > > #Definition de la procedure scf
> > > #******************************
> > >    iscf 5
> > >    nstep 15
> > >
> > > #Definition de la base d'ondes planes
> > > #************************************
> > >    ecut  20
> > >    ecutsm 0.5
> > >    kptopt 1
> > >    ngkpt 6 6 6
> > >    nshiftk 1
> > >    shiftk 0.5 0.5 0.5
> > >
> > >    toldfe 1.0d-12
> > >
> > >
> > > ndtset  11
> > >  # ndtset   2
> > > jdtset  11
> > >  21 22 23  24  25     # The additional 8 values of the field have been
> > > suppressed to spare CPU time
> > >      31   32  33  34  35
> > >
> > > berryopt11 -1       rfdir11    0  0  1
> > >
> > > berryopt21  4       efield21   0.000  0.000  0.001    getwfk21  11
> > > berryopt22  4       efield22   0.000  0.000  0.002    getwfk22  21
> > > berryopt23  4       efield23   0.000  0.000  0.003    getwfk23  22
> > > berryopt24  4       efield24   0.000  0.000  0.004    getwfk24  23
> > > berryopt25  4       efield25   0.000  0.000  0.005    getwfk25  24
> > >
> > > berryopt31  4       efield31  -0.000 -0.000 -0.001    getwfk31  11
> > > berryopt32  4       efield32  -0.000 -0.000 -0.002    getwfk32  31
> > > berryopt33  4       efield33  -0.000 -0.000 -0.003    getwfk33  32
> > > berryopt34  4       efield34  -0.000 -0.000 -0.004    getwfk34  33
> > > berryopt35  4       efield35  -0.000 -0.000 -0.005    getwfk35  34
> > >
> > >
> > > nbdbuf 0
> > >
> > >
> > >
> > >  Best regards,
> > >
> > > Hongkien Feng
> > >
> > > Physics department
> > > Beijing University of
> > > aeronautics&astronautics
> > >
> > >
> > >
> > --------------------------------------------------
> > Philippe GHOSEZ
> > Universite de Liege
> > Institut de Physique, Bat. B5
> > Allee du 6 aout, 17
> > B- 4000 Sart Tilman
> > BELGIUM
> >
> > Phone : ++(32) (0)4-366.36.11
> > Fax   : ++(32) (0)4-366.36.29
> > E-mail: Philippe.Ghosez@ulg.ac.be
> >
> > http://www.ulg.ac.be/phythema
> > --------------------------------------------------
> >
>
>
>


-- 
Pierre-Matthieu Anglade