[Pw_forum] question about the warning of symmetry operation not allowed
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Mar 4 08:08:12 CET 2005
Hi,
First of all I observed that you did not use the
"ecutrho" keyword, which could influence on your
results.
By default ecutrho=4*ecutwfc, but you have to use
more higher ecutrho (say, 10-12 times larger than
ecutwfc), because you used ultrasoft pseudopotential.
Default value for ecutrho is accepted for
norm-conserving pseudopotentials.
Concerning the message you posted discussed before in
the forum. The recipe is that you have to use the
"ecutwfc" keyword (and increase it, if the message
arises).
The last, for usltrasoft pseudopotential (USP) there
is no need to use cutoff energy 80Ry. It was mentiond
many times that for USP ecutwf around 25-35 Ry should
be OK.
One more comment. Ge is rather in the diamond
structure than in zincblend which is for AB cubic
(usually, semiconducting) structures.
Bests,
Eyvaz.
--- Shaorui Sun <sunsr at ihep.ac.cn> wrote:
> Dear all:
> When I calculate the Ge with zincblende
> structure, I find a series of warnings in the output
> file.
> the input file for the pw.x is as follows:
>
> &control
> calculation='scf',
> restart_mode='from_scratch',
> prefix='Ge-G'
> pseudo_dir = '/home/wien2k/pw/pseudo/',
> outdir='/biology/wien2k/pwwork/Ge/temp/'
> /
> &system
> ibrav = 2, celldm(1) =10.692, nat= 2, ntyp= 1,
> ecutwfc = 80.0
> /
> &electrons
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Ge 72.61 Ge.pw91-n-van.UPF
> ATOMIC_POSITIONS
> Ge 0.00 0.00 0.00
> Ge 0.25 0.25 0.25
> K_POINTS automatic
> 8 8 8 1 1 1
>
> -------------------------------------------------
> while the output file is as follows:
>
>
> Program PWSCF v.2.0.4 starts ...
> Today is 3Mar2005 at 16: 5:46
>
> Ultrasoft (Vanderbilt) Pseudopotentials
>
> Current dimensions of program pwscf are:
> ntypx =10 npk =40000 lmax = 3
> nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
> warning:symmetry operation # 5 not allowed
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 6 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 7 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 8 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 9 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 10 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 11 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 12 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 13 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 14 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 15 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 16 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 25 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 26 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 27 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 28 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 41 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 42 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 43 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 44 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 45 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 46 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 47 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
> warning: symmetry operation # 48 not allowed.
> fractional translation:
> 0.2500000 0.2500000 0.2500000 in crystal
> coordinates
>
>
> bravais-lattice index = 2
> lattice parameter (a_0) = 10.6920 a.u.
> unit-cell volume = 305.5743
> (a.u.)^3
> number of atoms/cell = 2
> number of atomic types = 1
> kinetic-energy cutoff = 80.0000 Ry
> charge density cutoff = 320.0000 Ry
> convergence threshold = 1.0E-08
> beta = 0.7000
> number of iterations used = 8 plain
> mixing
> Exchange-correlation = SLA PW GGX GGC
> (1422)
> iswitch = 0
>
> celldm(1)= 10.692000 celldm(2)= 0.000000
> celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000
> celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of a_0)
> a(1) = ( -0.500000 0.000000
> 0.500000 )
> a(2) = ( 0.000000 0.500000
> 0.500000 )
> a(3) = ( -0.500000 0.500000
> 0.000000 )
>
> reciprocal axes: (cart. coord. in units 2
> pi/a_0)
> b(1) = ( -1.000000 -1.000000
> 1.000000 )
> b(2) = ( 1.000000 1.000000
> 1.000000 )
> b(3) = ( -1.000000 1.000000
> -1.000000 )
>
>
> PSEUDO 1 is Ge (US) zval = 14.0 lmax= 2
> lloc= 0
> Version 0 0 0 of US pseudo code
> Using log mesh of 873 points
> The pseudopotential has 6 beta functions with:
>
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 8 coefficients, rinner =
> 1.000 1.000 1.000
>
> 1.000 1.000
>
> atomic species valence mass
> pseudopotential
> Ge 14.00 72.61000 Ge(
> 1.00)
>
> 24 Sym.Ops. (no inversion)
>
=== message truncated ===
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