[Pw_forum] output error
Stefano de Gironcoli
degironc at sissa.it
Wed Mar 19 12:19:42 CET 2003
the code is not able to approach self-consistency and gets increasingly
crazy in the diagonalization step.
The default value of the mixing parameter mixing_beta=0.7 is probably
too large. reduce it until you see that the estimated scf accuracy decreases
as iterations proceeds.
stefano
Sergei Lisenkov 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
>
> total energy = 3381.81861388 ryd
> estimated scf accuracy < 2007.40834624 ryd
>
> total cpu time spent up to now is 596.00 secs
>
> iteration # 4 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 7.0
>
> total energy = 2191.21346478 ryd
> estimated scf accuracy < 733.09809067 ryd
>
> total cpu time spent up to now is 763.14 secs
>
> iteration # 5 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 7.0
>
> total energy = 2062.46536299 ryd
> estimated scf accuracy < 618.67004598 ryd
>
> total cpu time spent up to now is 923.56 secs
>
> iteration # 6 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 6.0
>
> total energy = 1904.92876740 ryd
> estimated scf accuracy < 387.88497183 ryd
>
> total cpu time spent up to now is 1065.32 secs
>
> iteration # 7 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 6.0
>
> total energy = 2471.06441650 ryd
> estimated scf accuracy < 1009.02560558 ryd
>
> total cpu time spent up to now is 1219.91 secs
>
> iteration # 8 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 6.0
>
> total energy = 1664.76994329 ryd
> estimated scf accuracy < 129.08756166 ryd
>
> total cpu time spent up to now is 1388.24 secs
>
> iteration # 9 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 11.0
>
> total energy = 12533.96254778 ryd
> estimated scf accuracy < 12864.77168493 ryd
>
> total cpu time spent up to now is 1671.29 secs
>
> iteration # 10 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 13.0
>
> total energy = 15736.11558127 ryd
> estimated scf accuracy < 17723.36598056 ryd
>
> total cpu time spent up to now is 1986.18 secs
>
> iteration # 11 ecut= 35.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 21.0
>
> total energy = 38301.41287537 ryd
> estimated scf accuracy < 51506.98177710 ryd
>
> total cpu time spent up to now is 2371.85 secs
>
> itera
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