The ABINIT Users Mailing List ( CLOSED )

[Federico Iori <iori@theory.polytechnique.fr>]

great Matteo, thanks a lot!
nice patch!
now we can go for 100Gb kss file! ;)

see you as soon  in berlin!
ff.


Matteo Giantomassi wrote:
> There was a bug in the KSS generation in parallel when nsppol=2.
> Is has been solved, and the bug fix will be included in 5.7.4
> Meanwhile, I'm sending to you the patch.
> It should be applied to 15common/outkss.F90 working on top of v5.7.3.
> Other (older) versions of outkss should be modified by hand
> but it should not be so difficult.
>
> Regards
> Matteo Giantomassi
>
>
>
>   
> > Dear abinit developers and users:
> >
> >     A error message kept showing up in my gw calculation, and it says:
> > -------------------------------------------------------------------------
> >  Opening file for KS structure output: gw_rougho_DS2_KSS
> >  number of Gamma centered plane waves   3261
> >  number of Gamma centered shells    354
> >  number of bands   3261
> >  maximum angular momentum components      4
> >  number of symmetry operations  6 (without inversion)
> >    *   g( 1)=  0  0  0
> >    *   g( 2)= -2 -2 -2
> >    *   g( 3)=  2  2  2
> >    *   g( 4)= -2  0  0
> >    *   g( 5)=  2  0  0
> >    *   g( 6)=  0  2  0
> >    *   g( 7)=  0 -2  0
> >    *   g( 8)=  0  0 -2
> >    *   g(3255)= 22 28 24
> >    *   g(3256)= 28 22 24
> >    *   g(3257)=-28-22-24
> >    *   g(3258)=-24-22-28
> >    *   g(3259)= 24 22 28
> >    *   g(3260)= 22 24 28
> >    *   g(3261)=-22-24-28
> > -P-0000
> > -P-0000  k-point   1   SPIN UP:
> >
> >  outkss: BUG -
> >   The set of g vectors is inconsistent ! Check source.
> >   Program does not stop but _KSS file will not be created...
> >   Action : contact ABINIT group.
> > ------------------------------------------------------------
> >   The system is AFII type NiO, and the job is to roughly generate KSS
> > file.
> > That is to say, the job includes two dataset. One is usual scf, another is
> > screening. I planned to do convergence study after this job and finally
> > compute
> > gw energy. The input file for this job is listed below. I hope someone
> > could
> > give me some advices.
> > ------------------------------------------------------------
> > ndtset   3
> >
> > # Dataset1: usual self-consistent ground-state calculation
> > # Definition of the k-point grid
> > kptopt1    1
> > nkpt1    570
> > ngkpt1   18 18 18
> > nshiftk1   1
> > shiftk1   0.5 0.5 0.5
> >
> > # Definition of the SCF procedure
> > toldfe1  1.0d-8
> > prtden1  1   # Print out density
> >
> > # Dataset2: calculation of kss file
> > # Definition of k-points
> > kptopt2  0              # K-points will be provided
> > nkpt2    1              # Take only 1 k-point:
> > kpt2     0.0  0.0  0.0  # the Gamma point
> > istwfk2  1              # Option needed for special k-points like Gamma
> > # Definition of the SCF procedure
> > iscf2    -2             # Non self-consistent calculation
> > getden2  -1             # Read previous density file
> > tolwfr2  1.0d-10      # Still get it converged
> > nband2   17
> >
> > # Definition of parameters for the calculation of the kss file
> > nbandkss2 -1        # Number of bands in KSS file (the maximum possible)
> >
> > # Dataset3: Calculation of the screening (epsilon^-1 matrix)
> > optdriver3  3
> > getkss3     -1
> > nband3      25
> > ecutwfn3    6
> > ecuteps3    7
> > ppmfrq3    16.7 eV
> >
> > #definition of the unit cell
> > acell    9.7351316228E+00  9.7351316228E+00  9.7351316228E+00 Bohr
> > rprim    8.1659649670E-01  4.0814835635E-01  4.0814835635E-01
> >          4.0814835635E-01  8.1659649670E-01  4.0814835635E-01
> >          4.0814835635E-01  4.0814835635E-01  8.1659649670E-01
> >
> > #definition of the atom types
> > ntypat  2
> > znucl 28 8
> > natom 4           # There are four atoms
> > typat  2*1 2*2
> > xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
> >         5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
> >         2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
> >         7.5000000000E-01  7.5000000000E-01  7.5000000000E-01
> > nsppol         2
> > spinat    0.0000000000E+00  0.0000000000E+00 -2.0000000000E+00
> >           0.0000000000E+00  0.0000000000E+00  2.0000000000E+00
> >           0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
> >           0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
> > ecut 42
> > # Use only symmorphic operations
> > symmorphi 0
> >
> > nstep 100
> > diemac 4.0
> > -------------------------------------------------------
> >
> > Best regards,
> > Aaron
> >
> >     


--
Dr. Federico Iori, PhD!

Laboratoire des Solides Irradiés,
Ecole Polytechnique - CEA/DSM, CNRS 
91128 Palaiseau, France

www.etsf.polytechnique.fr

phone: +33 (0) 1 69 33 44 85
emails: federico.iori @ polytechnique.edu 
       iori.federico @ unimore.it
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