[Pw_forum] error on zggev.
Dal Corso Andrea
dalcorso at sissa.it
Thu Feb 14 09:40:21 CET 2008
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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--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Beirut 2/4 Fax. 0039-040-3787528
34014 Trieste (Italy) e-mail: dalcorso at sissa.it
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