Hi Sergei, It means that the diagonalization process was not successful with a given (machine) accuracy. In my experience sometime a higher cutoff energy fixed the problem. You can also try a lower cutoff energy because the one you used seems to be high (for your system).
Besides there are a couple error in your input file and I will send you the revised files. 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
