[Pw_forum] output error
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Mar 19 11:11:53 CET 2003
Dear all,
Sorry, I did not mention errors detected in the input
file. The first is the lack of "occupation" and
"smearing" flags (but "degauss" flag was chosen). The
second is the using of symmetry properties while
nosym=.true. should be mentioned.
Perhaps, the error in diagonalization might be
connected to the first above mentioned errors.
Another warning at the beginning of output file is due
to an extra blank line at the end of the input file.
Regards,
Eyvaz,
--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> Dear All,
>
> I calculated my structure, but I got error:
>
>
> Program PWSCF 1.2.0 starts ...
> Today is 18Mar2003 at 16:35:52
>
> Ultrasoft (Vanderbilt) Pseudopotentials
> Gamma point only
>
> current dimensions of program pwscf are:
> ntypx= 6 npsx = 6 lmax = 3 npk =40000
> nbrx = 6 lqmax = 7 nqfm = 8
>
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from iosys : error # -1
> fixed occupations, gauss. broadening ignored
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Warning: card ignored
> Reading pseudopotential file in UPF format
>
> current restart_mode = from_scratch
> current disk_io mode = default
>
> RECOVER from restart file has been switched off
> on input
>
> Writing file C120.save
> file written
>
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from setup : error # -1
> Dynamics, you should have no symmetries
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
> --- Executing new GGEN Loop ---
>
>
>
>
> bravais-lattice index = 8
> lattice parameter (a_0) = 16.6473 a.u.
> unit-cell volume = 2221.5829
> (a.u.)^3
> number of atoms/cell = 120
> number of atomic types = 1
> kinetic-energy cutoff = 35.0000 Ry
> charge density cutoff = 144.0000 Ry
> convergence threshold = 1.0E-08
> beta = 0.7000
> number of iterations used = 8 plain
> mixing
> Exchange-correlation = SLA PW PBE PBE
> (1434)
> iswitch = 3 nstep = 100
>
> celldm(1)= 16.64728 celldm(2)= 0.68880
> celldm(3)= 0.69910
> celldm(4)= 0.00000 celldm(5)= 0.00000
> celldm(6)= 0.00000
>
> crystal axes: (cart. coord. in units of a_0)
> a(1) = ( 1.0000 0.0000 0.0000 )
> a(2) = ( 0.0000 0.6888 0.0000 )
> a(3) = ( 0.0000 0.0000 0.6991 )
>
> reciprocal axes: (cart. coord. in units 2
> pi/a_0)
> b(1) = ( 1.0000 0.0000 0.0000 )
> b(2) = ( 0.0000 1.4518 0.0000 )
> b(3) = ( 0.0000 0.0000 1.4304 )
>
>
> PSEUDO 1 is C (US) zval = 4.0 lmax= 2
> lloc= 0
> Version 0 0 0 of US pseudo code
> Using log mesh of 627 points
> The pseudopotential has 4 beta functions with:
>
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients, rinner =
> 0.000 0.000 0.000
>
> 0.000 0.000
>
> atomic species valence mass
> pseudopotential
> C 4.00 12.00000 C (
> 1.00)
>
> cell mass = 109.42688 UMA
>
> 2 Sym.Ops. (no inversion)
>
> s
> frac. trans.
>
> isym = 1 identity
>
>
> cryst. s( 1) = ( 1 0 0
> )
> ( 0 1 0
> )
> ( 0 0 1
> )
>
> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000
> )
> ( 0.0000000 1.0000000 0.0000000
> )
> ( 0.0000000 0.0000000 1.0000000
> )
>
>
> isym = 2 inv. 180 deg rotation - cart.
> axis [0,0,1]
>
> cryst. s( 2) = ( 1 0 0
> )
> ( 0 1 0
> )
> ( 0 0 -1
> )
>
> cart. s( 2) = ( 1.0000000 0.0000000 0.0000000
> )
> ( 0.0000000 1.0000000 0.0000000
> )
> ( 0.0000000 0.0000000 -1.0000000
> )
>
>
> Cartesian axes
>
> number of k points= 1
> cart. coord. in units 2pi/a_0
> k( 1) = ( 0.0000000 0.0000000
> 0.0000000), wk = 2.0000000
>
> cryst. coord.
> k( 1) = ( 0.0000000 0.0000000
> 0.0000000), wk = 2.0000000
>
> G cutoff = 1010.8564 ( 32411 G-vectors)
> FFT grid: ( 64, 45, 45)
> G cutoff = 982.7771 ( 31060 G-vectors)
> smooth grid: ( 64, 45, 45)
>
> nbndx = 960 nbnd = 240 natomwfc =
> 480 npwx = 3874
> nelec = 480.00 nkb = 960 ngl =
> 32411
>
> Initial potential from superposition of free
> atoms
> Starting wfc are atomic
>
> Dynamical memory: 134.46Mb current, 203.45Mb
> maximum
>
> total cpu time spent up to now is 44.10
> secs
>
> iteration # 1 ecut= 35.00 ryd
> beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 7.0
>
> total energy = 1800.56572720 ryd
> estimated scf accuracy < 469.23524379 ryd
>
> total cpu time spent up to now is 192.67
> secs
>
> iteration # 2 ecut= 35.00 ryd
> beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 9.0
>
> total energy = 4667.84611459 ryd
> estimated scf accuracy < 3628.70639335 ryd
>
> total cpu time spent up to now is 377.99
> secs
>
> iteration # 3 ecut= 35.00 ryd
> beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 8.0
>
=== message truncated ===
__________________________________________________
Do you Yahoo!?
Yahoo! Platinum - Watch CBS' NCAA March Madness, live on your desktop!
http://platinum.yahoo.com
More information about the users
mailing list