Hi, >p0_9430: p4_error: interrupt SIGSEGV: 11
>so what's the problem with my input file? Can anybody >help me? Based on p4_error message I assume that the error is due to your network configuration rather than input file. May be your network is slow. Bests, Eyvaz. --- whzhang <whzhang at ustc.edu> wrote: > hi,all > Below is my input file > &CONTROL > title = 'sur' , > calculation = 'scf' , > outdir = > '/para/whzhang/pwscf/surface/' , > pseudo_dir = > '/para/whzhang/pwscf/surface/' , > prefix = 'sur' , > nstep = 500 , > tstress = .false. , > tprnfor = .true. , > tefield = .false. , > / > &SYSTEM > ibrav = 8, > A = 9.27 , > B = 9.27 , > C = 25.23 , > cosAB = 0.5 , > cosAC = 0.0 , > cosBC = 0.0 , > nat = 45, > ntyp = 3, > ecutwfc = 25 , > ecutrho = 100 , > occupations = 'smearing' , > degauss = 0.005 , > smearing = 'gaussian' , > nspin = 2 , > starting_magnetization(1) = 0, > starting_magnetization(2) = 1, > starting_magnetization(3) = 0, > / > &ELECTRONS > electron_maxstep = 200, > conv_thr = 1D-6 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > mixing_ndim = 8, > mixing_fixed_ns = 20, > / > ATOMIC_SPECIES > Pt 195.07800 Pt.UPF > Fe 55.84500 Fe.UPF > O 15.99940 O.UPF > ATOMIC_POSITIONS crystal > . > . > . > K_POINTS automatic > 2 2 1 1 1 1 > > but the program stops as soon as it begins and I get > the information that > > > > > warning: negative or imaginary core charge > -0.000001 0.000000 > > Initial potential from superposition of free > atoms > > npt with |zeta| > 1: 24174, npt tot > 576000, 4.20 % > > npt with rhoup < 0: 125496, npt tot 576000, > 21.79 % > > npt with rhodw < 0: 131535, npt tot 576000, > 22.84 % > > starting charge = 463.49586 > Starting wfc are atomic > > total cpu time spent up to now is 602.28 > secs > > iteration # 1 ecut= 25.00 ryd > beta=0.70 > Davidson diagonalization (with overlap) > p0_9430: p4_error: interrupt SIGSEGV: 11 > > > so what's the problem with my input file? Can > anybody help me? > > > thanks a lot > > > ????????????????whzhang > ????????????????whzhang at ustc.edu > ????????????????????2005-08-31 > ?????j)b? b???~????,q?+?m????^??+??,???j)fj???b??????? __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
