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
