[Pw_forum] error on zggev.

Alexander smogunov at sissa.it
Thu Feb 14 10:39:44 CET 2008


Dear  Ambavale Sagar
I would also try to increase delgep, from 1.d-12 to say 1.d-10, now it seems 
to be very small. It should help to stabilize the solution of eigenvalue
problem, the point where the run crashes.
Best regards,
Alexander Smogunov

   
On Thursday 14 February 2008 09:40, Dal Corso Andrea wrote:
> Dear  Ambavale Sagar,
>
> The two parameters ewind and epsproj control the accuracy of the pwcond
> calculation. Large ewind  and small epsproj means better accuracy.
> In the example ewind is very small and epsproj very large. Typical
> values are ewind=3-4 Ry, and epsproj=1d-7, 1d-9. Your example already
> converges with ewind=2.0 and epsproj=1.d-4 but with these parameters the
> bands might be inaccurate. You need to check the convergence with
> respect to these two parameters.
>
> Hope this helps,
>
> Andrea
>
> On Thu, 2008-02-14 at 13:31 +0530, ambavale sagar wrote:
> >         Sorry at first i sent this message to pw_users@ pwscf.org.
> >         Where will it reach?
> >
> >         I am trying to run pwcond.x to find complex band structure of
> >         Si by simply following the example 12 - Al case. I am getting
> >         the error describing it as error on zggev.
> >         (P.S.  I dont have fftw lib installed, but example for Al runs
> >         well....)
> >
> >         the detailed input for scf is
> >         &control
> >             calculation='scf'
> >             restart_mode='from_scratch',
> >             pseudo_dir = '/home/phy/Desktop/espresso-3.2.3/pseudo/',
> >             outdir='/home/phy/tmp/'
> >             wf_collect = .TRUE.
> >             prefix='si'
> >          /
> >          &system
> >             ibrav = 6,
> >             celldm(1) =7.5,
> >             celldm(3) =1.414,
> >             nat= 2,
> >             ntyp= 1,
> >             ecutwfc = 15.07,
> >             occupations='smearing',
> >             smearing='methfessel-paxton',
> >             degauss=0.01
> >          /
> >          &electrons
> >             conv_thr = 1.0e-8
> >             mixing_beta = 0.7
> >          /
> >         ATOMIC_SPECIES
> >          Si 28.086 Si.vbc.UPF
> >         ATOMIC_POSITIONS
> >          Si 0.0 0.0 0.0
> >          Si 0.5 0.5 0.707
> >         K_POINTS (automatic)
> >         4 4 4 1 1 1
> >
> >         and input for complex band calculation is
> >
> >          &inputcond
> >            outdir = '/home/phy/tmp/'
> >            prefixl = 'si'
> >            band_file = 'bands.si'
> >            ikind = 0
> >            energy0 = 10.d0
> >            denergy = -0.4d0
> >            ewind = 1.d0
> >            epsproj = 1.d-3
> >
> >
> >
> >
> >            delgep = 1.d-12
> >            cutplot = 3.d0
> >         /
> >            1
> >            0.0 0.0 1.0
> >            60
> >
> >         and output file is
> >
> >          Program POST-PROC v.3.2.3  starts ...
> >              Today is 14Feb2008 at 12:37:30
> >           nbndx  =     8  nbnd   =     8  natomwfc =     8  npwx   =
> >         595
> >              nelec  =   8.00  nkb   =     8  ngl    =     375
> >
> >         ===== INPUT FILE containing the left lead =====
> >
> >              GEOMETRY:
> >
> >              lattice parameter (a_0)   =       7.5000  a.u.
> >              the volume                =     596.5313 (a.u.)^3
> >              the cross section         =      56.2500 (a.u.)^2
> >              l of the unit cell        =       1.4140 (a_0)
> >              number of atoms/cell      =            2
> >              number of atomic types    =            1
> >
> >              crystal axes: (cart. coord. in units of a_0)
> >                        a(1) = (  1.0000  0.0000  0.0000 )
> >                        a(2) = (  0.0000  1.0000  0.0000 )
> >                        a(3) = (  0.0000  0.0000  1.4140 )
> >
> >
> >            Cartesian axes
> >
> >              site n.     atom                  positions (a_0 units)
> >                   1           Si  tau(  1)=(  0.0000  0.0000
> >         1.4140  )
> >                   2           Si  tau(  2)=(  0.5000  0.5000
> >         0.7070  )
> >
> >              nr1s                      =           20
> >              nr2s                      =           20
> >              nr3s                      =           27
> >              nrx1s                     =           20
> >              nrx2s                     =           20
> >              nrx3s                     =           27
> >              nr1                       =           20
> >              nr2                       =           20
> >              nr3                       =           27
> >              nrx1                      =           20
> >              nrx2                      =           20
> >              nrx3                      =           27
> >
> >          _______________________________
> >           Radii of nonlocal spheres:
> >
> >              type       ibeta     ang. mom.          radius (a_0
> >         units)
> >                   Si      1         0                    0.3852
> >                   Si      2         1                    0.4050
> >         ----- General information -----
> >
> >         ----- Complex band structure calculation -----
> >
> >              nrx                       =           20
> >              nry                       =           20
> >              nz1                       =           11
> >
> >
> >              energy0               =         1.0E+01
> >              denergy               =        -4.0E-01
> >              nenergy               =         60
> >              ecut2d                =         1.5E+01
> >              ewind                 =         1.0E+00
> >              epsproj               =         1.0E-03
> >
> >
> >              number of k_|| points=    1
> >                                cart. coord. in units 2pi/a_0
> >                 k(    1) = (   0.0000000   0.0000000), wk =
> >         1.0000000
> >         ----- Information about left lead -----
> >
> >              nocros                   =            4
> >              noins                    =            4
> >              norb                     =           12
> >              norbf                    =           12
> >              nrz                      =           27
> >
> >               iorb      type   ibeta   ang. mom.   m       position
> >         (a_0)
> >                 1        1       1        0        1   taunew(   1)=(
> >         0.0000  0.0000  0.0000)
> >                 2        1       2        1        1   taunew(   2)=(
> >         0.0000  0.0000  0.0000)
> >                 3        1       2        1        2   taunew(   3)=(
> >         0.0000  0.0000  0.0000)
> >                 4        1       2        1        3   taunew(   4)=(
> >         0.0000  0.0000  0.0000)
> >                 5        1       1        0        1   taunew(   5)=(
> >         0.5000  0.5000  0.7070)
> >                 6        1       2        1        1   taunew(   6)=(
> >         0.5000  0.5000  0.7070)
> >                 7        1       2        1        2   taunew(   7)=(
> >         0.5000  0.5000  0.7070)
> >                 8        1       2        1        3   taunew(   8)=(
> >         0.5000  0.5000  0.7070)
> >                 9        1       1        0        1   taunew(   9)=(
> >         0.0000  0.0000  1.4140)
> >                10        1       2        1        1   taunew(  10)=(
> >         0.0000  0.0000  1.4140)
> >                11        1       2        1        2   taunew(  11)=(
> >         0.0000  0.0000  1.4140)
> >                12        1       2        1        3   taunew(  12)=(
> >         0.0000  0.0000  1.4140)
> >             k slab    z(k)  z(k+1)     crossing(iorb=1,norb)
> >             1   0.0000 0.0524 0.0524   111100000000
> >             2   0.0524 0.1047 0.0524   111100000000
> >             3   0.1047 0.1571 0.0524   111100000000
> >             4   0.1571 0.2095 0.0524   111100000000
> >             5   0.2095 0.2619 0.0524   111100000000
> >             6   0.2619 0.3142 0.0524   111101110000
> >             7   0.3142 0.3666 0.0524   111111110000
> >             8   0.3666 0.4190 0.0524   111111110000
> >             9   0.4190 0.4713 0.0524   000011110000
> >            10   0.4713 0.5237 0.0524   000011110000
> >            11   0.5237 0.5761 0.0524   000011110000
> >            12   0.5761 0.6284 0.0524   000011110000
> >            13   0.6284 0.6808 0.0524   000011110000
> >            14   0.6808 0.7332 0.0524   000011110000
> >            15   0.7332 0.7856 0.0524   000011110000
> >            16   0.7856 0.8379 0.0524   000011110000
> >            17   0.8379 0.8903 0.0524   000011110000
> >            18   0.8903 0.9427 0.0524   000011110000
> >            19   0.9427 0.9950 0.0524   000011110000
> >            20   0.9950 1.0474 0.0524   000011111111
> >            21   1.0474 1.0998 0.0524   000011111111
> >            22   1.0998 1.1521 0.0524   000001111111
> >            23   1.1521 1.2045 0.0524   000000001111
> >            24   1.2045 1.2569 0.0524   000000001111
> >            25   1.2569 1.3093 0.0524   000000001111
> >            26   1.3093 1.3616 0.0524   000000001111
> >            27   1.3616 1.4140 0.0524   000000001111
> >
> >                 k(    1) = (   0.0000000   0.0000000), wk =
> >         1.0000000
> >
> >          ngper, shell number =           69          13
> >          ngper, n2d =           69          39
> >
> >          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         %%%%%%%%%%%%%%%%%
> >              from gep_x : error #        48
> >              error on zggev
> >          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         %%%%%%%%%%%%%%%%%
> >
> >              stopping ...
> >
> >
> >
> >
> >         Sagar K. Ambavale
> >         Research student
> >         The M.S. University of Baroda
> >         India
> >
> >
> >
> >
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